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BSE-PES/Data/diatomics/N2/DZ-FC/n2_n2-28.out
Pierre-Francois Loos 1f055f22a6 data
2020-01-30 22:41:00 +01:00

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************************************************************************
*************** Dalton - An Electronic Structure Program ***************
************************************************************************
This is output from DALTON release Dalton2017.alpha (2017)
( Web site: http://daltonprogram.org )
----------------------------------------------------------------------------
NOTE:
Dalton is an experimental code for the evaluation of molecular
properties using (MC)SCF, DFT, CI, and CC wave functions.
The authors accept no responsibility for the performance of
the code or for the correctness of the results.
The code (in whole or part) is provided under a licence and
is not to be reproduced for further distribution without
the written permission of the authors or their representatives.
See the home page "http://daltonprogram.org" for further information.
If results obtained with this code are published,
the appropriate citations would be both of:
K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
P. Dahle, E. K. Dalskov, U. Ekstroem,
T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
P. Joergensen, J. Kauczor, S. Kirpekar,
T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
and H. Agren,
"The Dalton quantum chemistry program system",
WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
and
Dalton, a Molecular Electronic Structure Program,
Release Dalton2017.alpha (2017), see http://daltonprogram.org
----------------------------------------------------------------------------
Authors in alphabetical order (major contribution(s) in parenthesis):
Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
Celestino Angeli, University of Ferrara, Italy (NEVPT2)
Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
Ove Christiansen, Aarhus University, Denmark (CC module)
Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
Paal Dahle, University of Oslo, Norway (Parallelization)
Erik K. Dalskov, UNI-C, Denmark (SOPPA)
Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
Heike Fliegl, University of Oslo, Norway (CCSD(R12))
Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
Christof Haettig, Ruhr-University Bochum, Germany (CC module)
Kasper Hald, Aarhus University, Denmark (CC module)
Asger Halkier, Aarhus University, Denmark (CC module)
Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
Alf Christian Hennum, University of Oslo, Norway (Parity violation)
Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
Maria Francesca Iozzi, University of Oslo, Norway (RPA)
Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Anders Osted, Copenhagen University, Denmark (QM/MM)
Martin J. Packer, University of Sheffield, UK (SOPPA)
Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
David P. Tew, University of Bristol, England (CCSD(R12))
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
--------------------------------------------------------------------------------
Date and time (Linux) : Wed Oct 9 09:12:23 2019
Host name : nazare014.cluster
* Work memory size : 6400000000 = 47.684 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/N2/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=7.0 Atoms=2
N 0.0000000 0.0000000000 0.000
N 0.00000000 0.0000000000 2.800
*******************************************************************
*********** 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: 7.00000
Number of symmetry independent centers: 2
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 7 :
"/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
----------------------------
7 : 0.00000000 0.00000000 1.40000000 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
---------------
N _1 14.003074
N _2 14.003074
Total mass: 28.006148 amu
Natural abundance: 99.261 %
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
----------------------------------------------------------------------
N 2 7.0000 27 15 [9s4p1d|3s2p1d]
----------------------------------------------------------------------
total: 2 14.0000 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
N / 1 : 1 x 0.0000000000 2 y 0.0000000000 3 z 1.4000000000
N / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -1.4000000000
Symmetry Coordinates
--------------------
Number of coordinates in each symmetry: 1 1 1 0 1 1 1 0
Symmetry Ag ( 1)
1 N z [ 3 - 6 ]/2
Symmetry B3u ( 2)
2 N x [ 1 + 4 ]/2
Symmetry B2u ( 3)
3 N y [ 2 + 5 ]/2
Symmetry B1u ( 5)
4 N z [ 3 + 6 ]/2
Symmetry B2g ( 6)
5 N x [ 1 - 4 ]/2
Symmetry B3g ( 7)
6 N y [ 2 - 5 ]/2
Interatomic separations (in Angstrom):
--------------------------------------
N _1 N _2
------ ------
N _1: 0.000000
N _2: 1.481696 0.000000
Max interatomic separation is 1.4817 Angstrom ( 2.8000 Bohr)
between atoms 2 and 1, "N _2" and "N _1".
Min YX interatomic separation is 1.4817 Angstrom ( 2.8000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: N _2 N _1 1.481696
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 15.371340 0.000000 1.000000 0.000000
IC 15.371340 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 32878.01 MHz ( 1.096692 cm-1)
@ Nuclear repulsion energy : 17.500000000000 Hartree
Symmetry Orbitals
-----------------
Number of orbitals in each symmetry: 8 3 3 1 8 3 3 1
Symmetry Ag ( 1)
1 N s 1 + 2
2 N s 3 + 4
3 N s 5 + 6
4 N pz 11 - 12
5 N pz 17 - 18
6 N dxx 19 + 20
7 N dyy 25 + 26
8 N dzz 29 + 30
Symmetry B3u( 2)
9 N px 7 + 8
10 N px 13 + 14
11 N dxz 23 - 24
Symmetry B2u( 3)
12 N py 9 + 10
13 N py 15 + 16
14 N dyz 27 - 28
Symmetry B1g( 4)
15 N dxy 21 + 22
Symmetry B1u( 5)
16 N s 1 - 2
17 N s 3 - 4
18 N s 5 - 6
19 N pz 11 + 12
20 N pz 17 + 18
21 N dxx 19 - 20
22 N dyy 25 - 26
23 N dzz 29 - 30
Symmetry B2g( 6)
24 N px 7 - 8
25 N px 13 - 14
26 N dxz 23 + 24
Symmetry B3g( 7)
27 N py 9 - 10
28 N py 15 - 16
29 N dyz 27 + 28
Symmetry Au ( 8)
30 N 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
-15.672362 -1.218616 -0.531942
Huckel EHT eigenvalues for symmetry : 2
-0.590755
Huckel EHT eigenvalues for symmetry : 3
-0.590755
Huckel EHT eigenvalues for symmetry : 5
-15.673619 -0.856611 -0.324449
Huckel EHT eigenvalues for symmetry : 6
-0.426645
Huckel EHT eigenvalues for symmetry : 7
-0.426645
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Oct 9 09:12:23 2019
Host name : nazare014.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 14
@ 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 7 | 3 1 1 0 2 0 0 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 14 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 -108.565771697 1.64D+00 -1.09D+02 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.014841
@ MULPOP N _1 -0.00; N _2 -0.00;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -108.690004579 2.08D-01 -1.24D-01 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.011400
@ MULPOP N _1 0.00; N _2 0.00;
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 3 -108.693506191 5.80D-02 -3.50D-03 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.012825
@ MULPOP N _1 0.00; N _2 0.00;
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 4 -108.693830186 1.18D-02 -3.24D-04 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.012286
@ MULPOP N _1 -0.00; N _2 -0.00;
-----------------------------------------------------------------------------
@ 5 -108.693844259 1.93D-03 -1.41D-05 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.012356
@ MULPOP N _1 0.00; N _2 0.00;
-----------------------------------------------------------------------------
@ 6 -108.693844676 2.34D-04 -4.17D-07 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.012338
@ MULPOP N _1 -0.00; N _2 -0.00;
-----------------------------------------------------------------------------
@ 7 -108.693844682 2.92D-05 -6.07D-09 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.012339
@ MULPOP N _1 -0.00; N _2 -0.00;
-----------------------------------------------------------------------------
@ 8 -108.693844682 1.85D-06 -9.28D-11 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.012339
@ MULPOP N _1 -0.00; N _2 -0.00;
-----------------------------------------------------------------------------
@ 9 -108.693844682 1.85D-07 -2.98D-13 3 1 1 0 2 0 0 0
@ *** DIIS converged in 9 iterations !
@ Converged SCF energy, gradient: -108.693844682311 1.85D-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 : 14
Orbital occupations : 3 1 1 0 2 0 0 0
Sym Hartree-Fock orbital energies
1 Ag -15.78182761 -1.23996654 -0.57504965 0.84552691 0.96660857
1.88642557 2.20557141 3.70435794
2 B3u -0.48701254 0.91876819 1.70258297
3 B2u -0.48701254 0.91876819 1.70258297
4 B1g 1.88642557
5 B1u -15.78102685 -0.88177233 0.31792459 0.85671613 1.32216379
2.10315375 3.04408399 4.06454037
6 B2g 0.01888838 1.00242884 2.56133655
7 B3g 0.01888838 1.00242884 2.56133655
8 Au 2.10315375
E(LUMO) : 0.01888838 au (symmetry 6)
- E(HOMO) : -0.48701254 au (symmetry 3)
------------------------------------------
gap : 0.50590092 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.024 0.006
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep Ag in D2h )
@ Total charge of molecule: 0
@ Final HF energy: -108.693844682311
@ Nuclear repulsion: 17.500000000000
@ Electronic energy: -126.193844682311
@ Final gradient norm: 0.000000185101
Date and time (Linux) : Wed Oct 9 09:12:23 2019
Host name : nazare014.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 N :s 0.7070 0.0026 -0.0022 -0.4048 0.1057 0.0000 0.1532
2 N :s 0.0005 0.6708 0.2060 -1.7292 0.3603 0.0000 0.7005
3 N :s 0.0013 -0.1030 0.1218 2.2180 -0.2841 -0.0000 -0.6260
4 N :pz -0.0015 -0.1792 0.6686 -0.2368 -0.9005 0.0000 -0.5585
5 N :pz 0.0011 0.0406 -0.0494 0.2756 1.1802 -0.0000 0.5573
6 N :dxx -0.0005 -0.0039 0.0025 -0.1015 -0.0141 -0.3466 0.2071
7 N :dyy -0.0005 -0.0039 0.0025 -0.1015 -0.0141 0.3466 0.2071
8 N :dzz -0.0005 0.0153 -0.0220 -0.1506 0.1294 -0.0000 -0.3406
Orbital 8
1 N :s 0.1917
2 N :s 2.1039
3 N :s -0.2568
5 N :pz -0.0504
6 N :dxx -0.5679
7 N :dyy -0.5679
8 N :dzz -0.4615
Molecular orbitals for symmetry species 2 (B3u)
------------------------------------------------
Orbital 1 2 3
1 N :px 0.6050 -1.0589 0.1097
2 N :px 0.0419 1.1185 -0.0014
3 N :dxz -0.0337 0.0405 0.6433
Molecular orbitals for symmetry species 3 (B2u)
------------------------------------------------
Orbital 1 2 3
1 N :py 0.6050 -1.0589 0.1097
2 N :py 0.0419 1.1185 -0.0014
3 N :dyz -0.0337 0.0405 0.6433
Molecular orbitals for symmetry species 4 (B1g)
------------------------------------------------
Orbital 1
1 N :dxy 0.6932
Molecular orbitals for symmetry species 5 (B1u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :s 0.7071 0.0103 0.0040 -0.0892 0.6053 -0.0000 -0.2762
2 N :s 0.0001 0.7417 -0.3812 -0.4178 2.3507 -0.0000 -0.7745
3 N :s -0.0002 0.0022 -0.6753 -0.0580 -4.8000 0.0000 2.7316
4 N :pz -0.0013 0.2040 0.6373 -0.9730 -0.3134 0.0000 -0.3230
5 N :pz 0.0016 -0.0318 0.6964 1.6019 1.8666 -0.0000 -1.2671
6 N :dxx -0.0004 0.0001 -0.0046 -0.0190 0.1165 -0.3610 -0.3549
7 N :dyy -0.0004 0.0001 -0.0046 -0.0190 0.1165 0.3610 -0.3549
8 N :dzz -0.0001 -0.0065 0.0108 -0.1008 0.1206 -0.0000 0.5626
Orbital 8
1 N :s 0.1091
2 N :s 1.8401
3 N :s 0.9237
4 N :pz 0.2211
5 N :pz -0.5633
6 N :dxx -0.5804
7 N :dyy -0.5804
8 N :dzz -0.6805
Molecular orbitals for symmetry species 6 (B2g)
------------------------------------------------
Orbital 1 2 3
1 N :px 0.6627 -1.0464 0.0602
2 N :px 0.1745 1.4568 -0.3145
3 N :dxz 0.0106 0.0166 0.8267
Molecular orbitals for symmetry species 7 (B3g)
------------------------------------------------
Orbital 1 2 3
1 N :py 0.6627 -1.0464 0.0602
2 N :py 0.1745 1.4568 -0.3145
3 N :dyz 0.0106 0.0166 0.8267
Molecular orbitals for symmetry species 8 (Au )
------------------------------------------------
Orbital 1
1 N :dxy 0.7219
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 09:12:23 2019
Host name : nazare014.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 -15.7818
Freezing HF-orbital 16 of symmetry 5 and with orbital energy -15.7810
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 : 20
Number of t2 amplitudes : 981
Total number of amplitudes in ccsd : 1001
Iter. 1: Coupled cluster MP2 energy : -109.1638291344927296
Iter. 1: Coupled cluster CC2 energy : -109.1623457002432076
Iter. 2: Coupled cluster CC2 energy : -109.1847008800863250
Iter. 3: Coupled cluster CC2 energy : -109.1902353263318730
Iter. 4: Coupled cluster CC2 energy : -109.1903759173013952
Iter. 5: Coupled cluster CC2 energy : -109.1904227390518685
Iter. 6: Coupled cluster CC2 energy : -109.1904215732984511
Iter. 7: Coupled cluster CC2 energy : -109.1904220581985498
Iter. 8: Coupled cluster CC2 energy : -109.1904223791698882
Iter. 9: Coupled cluster CC2 energy : -109.1904222956177932
Iter. 10: Coupled cluster CC2 energy : -109.1904223080945542
Iter. 11: Coupled cluster CC2 energy : -109.1904222972280962
Iter. 12: Coupled cluster CC2 energy : -109.1904222961038187
CC2 energy converged to within 0.10D-07 is -109.190422296104
Final 2-norm of the CC vector function: 1.46192273D-08
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -108.6938446823
Total MP2 energy: -109.1638291345
Total CC2 energy: -109.1904222961
+--------------------------------------------+
! 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: 1001
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.977
Start vector guessed from diagonal
... selected element no.576
Start vector guessed from diagonal
... selected element no.573
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7040334445 19.1577245548
2 0.8775015379 23.8780314922
3 0.9096351176 24.7524306751
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.486388851609604
@@ 1 2 -108.312920758220841
@@ 1 3 -108.280787178531682
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.1577 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.5759 %
Double Excitation Contribution : 12.4241 %
||T1||/||T2|| : 2.6550
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 | | -0.927345 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 2 2 | 7 7 | 448 | -0.098742 |
| 6 5 2 1 | 1 1 1 1 | 13 1 | 499 | -0.096777 |
| 6 5 2 1 | 1 1 1 2 | 13 7 | 505 | -0.174810 |
| 7 5 3 1 | 1 1 1 1 | 16 1 | 541 | -0.096776 |
| 7 5 3 1 | 1 1 1 2 | 16 7 | 547 | -0.174804 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9745
Printed all single excitations greater than 0.187164
Printed all double excitations greater than 0.070496
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.8780 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 45.5545 %
Double Excitation Contribution : 54.4455 %
||T1||/||T2|| : 0.9147
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 6 | | -0.188335 |
| 2 2 | 1 1 | 11 | | 0.438009 |
| 3 3 | 1 1 | 13 | | 0.438022 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 13 13 | 511 | 0.317198 |
| 7 6 3 2 | 1 1 1 1 | 16 13 | 553 | 0.545716 |
| 7 7 3 3 | 1 1 1 1 | 16 16 | 556 | 0.317208 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9582
Printed all single excitations greater than 0.134988
Printed all double excitations greater than 0.147574
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.7524 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 52.6901 %
Double Excitation Contribution : 47.3099 %
||T1||/||T2|| : 1.0553
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 | | 0.509235 |
| 3 3 | 1 1 | 13 | | -0.509224 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 13 13 | 511 | 0.461534 |
| 7 7 3 3 | 1 1 1 1 | 16 16 | 556 | -0.461524 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9719
Printed all single excitations greater than 0.145176
Printed all double excitations greater than 0.137564
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 1982
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.573
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6463330497 17.5876169441
2 0.8996222175 24.4799658030
3 0.9153554930 24.9080900096
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.544089246363598
@@ 1 2 -108.290800078649781
@@ 1 3 -108.275066803071283
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.5876 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3158 %
Double Excitation Contribution (+/-): 1.2081 % / 2.4762 %
||T1||/||T2|| : 5.1130
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 | | -0.969049 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 1 | 13 1 | (-) 499 | -0.048436 |
| 6 5 2 1 | 1 1 1 2 | 13 7 | (+) 505 | -0.062589 |
| 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 505 | -0.079897 |
| 7 5 3 1 | 1 1 1 1 | 16 1 | (-) 541 | -0.048436 |
| 7 5 3 1 | 1 1 1 2 | 16 7 | (+) 547 | -0.062589 |
| 7 5 3 1 | 1 1 1 2 | 16 7 | (-) 547 | -0.079897 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9820
Printed all single excitations greater than 0.196281
Printed all double excitations greater than 0.038389
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.4800 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.2535 %
Double Excitation Contribution (+/-): 14.7880 % / 0.9584 %
||T1||/||T2|| : 2.3131
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 6 | | -0.356993 |
| 2 2 | 1 1 | 11 | | -0.580280 |
| 3 3 | 1 1 | 13 | | -0.580280 |
+-----------------------------------------------------------------------------+
| 7 6 3 2 | 1 1 1 1 | 16 13 | (+) 553 | -0.371820 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9691
Printed all single excitations greater than 0.183579
Printed all double excitations greater than 0.079364
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.9081 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 73.6010 %
Double Excitation Contribution (+/-): 0.5624 % / 25.8366 %
||T1||/||T2|| : 1.6697
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 | | -0.602710 |
| 3 3 | 1 1 | 13 | | 0.602710 |
+-----------------------------------------------------------------------------+
| 7 6 3 2 | 1 1 1 1 | 16 13 | (-) 553 | -0.492982 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9847
Printed all single excitations greater than 0.171582
Printed all double excitations greater than 0.102760
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 844
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 11
Start vector guessed from diagonal
... selected element no.449
Start vector guessed from diagonal
... selected element no.788
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4755394229 12.9400859443
2 0.9614826527 26.1632738743
3 1.0298963537 28.0249053782
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.714882873174858
@@ 2 2 -108.228939643387378
@@ 2 3 -108.160525942357552
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.9401 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.3353 %
Double Excitation Contribution : 16.6647 %
||T1||/||T2|| : 2.2362
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 1 | 11 | | 0.903640 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 1 2 1 1 | 1 2 | 367 | 0.101194 |
| 6 5 1 1 | 1 6 1 1 | 1 6 | 427 | 0.106695 |
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.237166 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | 0.194080 |
| 8 5 3 1 | 1 1 1 1 | 13 1 | 364 | 0.136680 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9751
Printed all single excitations greater than 0.182576
Printed all double excitations greater than 0.081645
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.1633 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 79.3664 %
Double Excitation Contribution : 20.6336 %
||T1||/||T2|| : 1.9612
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 3 | | 0.854105 |
| 6 5 | 1 1 | 11 | | -0.239703 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 3 2 1 2 | 3 8 | 459 | -0.101977 |
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.272133 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | 0.246504 |
| 2 5 5 1 | 2 1 1 2 | 15 7 | 456 | -0.118825 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9728
Printed all single excitations greater than 0.178176
Printed all double excitations greater than 0.090848
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.0249 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4194 %
Double Excitation Contribution : 7.5806 %
||T1||/||T2|| : 3.4917
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 5 | | 0.952555 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 1 5 1 2 | 1 11 | 502 | -0.066230 |
| 6 5 1 1 | 3 6 1 2 | 3 12 | 519 | -0.077911 |
| 5 5 2 1 | 3 6 1 2 | 9 12 | 525 | -0.128715 |
| 5 5 2 1 | 6 6 1 2 | 12 12 | 528 | -0.120141 |
| 6 6 1 2 | 2 2 1 1 | 2 14 | 548 | 0.057750 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9758
Printed all single excitations greater than 0.192270
Printed all double excitations greater than 0.055066
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 1675
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 11
Start vector guessed from diagonal
... selected element no.449
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3947649058 10.7420995237
2 0.9339973122 25.4153597144
3 1.0021793646 27.2706877379
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.795657390326781
@@ 2 2 -108.256424983865514
@@ 2 3 -108.188242931485661
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.7421 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5244 %
Double Excitation Contribution (+/-): 0.8805 % / 2.5951 %
||T1||/||T2|| : 5.2699
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 1 | 11 | | 0.975926 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 1 2 1 1 | 1 2 | (-) 367 | -0.050282 |
| 6 5 1 1 | 1 6 1 1 | 1 6 | (-) 427 | -0.050022 |
| 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.067621 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | 0.066902 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | -0.086708 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9869
Printed all single excitations greater than 0.196494
Printed all double excitations greater than 0.037286
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.4154 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.4126 %
Double Excitation Contribution (+/-): 2.8192 % / 7.7682 %
||T1||/||T2|| : 2.9061
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 5 | | -0.200506 |
| 2 1 | 1 2 | 3 | | -0.899692 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | 0.195473 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | -0.146188 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | 0.148984 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9651
Printed all single excitations greater than 0.189117
Printed all double excitations greater than 0.065076
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.2707 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5500 %
Double Excitation Contribution (+/-): 0.6663 % / 1.7838 %
||T1||/||T2|| : 6.3100
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 5 | | 0.969246 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 3 6 1 2 | 3 12 | (-) 519 | 0.032510 |
| 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | 0.056405 |
| 5 5 2 1 | 3 6 1 2 | 9 12 | (-) 525 | 0.045701 |
| 5 5 2 1 | 6 6 1 2 | 12 12 | (+) 528 | -0.045819 |
| 5 5 2 1 | 6 6 1 2 | 12 12 | (-) 528 | 0.049599 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9748
Printed all single excitations greater than 0.197535
Printed all double excitations greater than 0.031305
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 844
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 11
Start vector guessed from diagonal
... selected element no.788
Start vector guessed from diagonal
... selected element no.449
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4755394106 12.9400856083
2 0.9614837165 26.1633028204
3 1.0298956056 28.0248850197
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.714882885524531
@@ 3 2 -108.228938579635241
@@ 3 3 -108.160526690521252
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.9401 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.3351 %
Double Excitation Contribution : 16.6649 %
||T1||/||T2|| : 2.2362
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 1 | 11 | | 0.903639 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 1 2 1 1 | 1 2 | 367 | 0.136680 |
| 7 5 1 1 | 1 6 1 1 | 1 6 | 427 | 0.106696 |
| 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.194079 |
| 5 5 3 1 | 6 1 1 1 | 13 1 | 364 | 0.101204 |
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | 0.237166 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9751
Printed all single excitations greater than 0.182576
Printed all double excitations greater than 0.081645
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.1633 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 79.3662 %
Double Excitation Contribution : 20.6338 %
||T1||/||T2|| : 1.9612
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 3 | | -0.854103 |
| 7 5 | 1 1 | 11 | | 0.239701 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 3 2 1 2 | 3 8 | 459 | 0.118823 |
| 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | -0.246501 |
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | -0.272137 |
| 3 5 5 1 | 2 1 1 2 | 15 7 | 456 | 0.101975 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9728
Printed all single excitations greater than 0.178175
Printed all double excitations greater than 0.090849
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.0249 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4196 %
Double Excitation Contribution : 7.5804 %
||T1||/||T2|| : 3.4917
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 6 | | 0.952556 |
+-----------------------------------------------------------------------------+
| 5 5 3 1 | 5 6 1 2 | 12 12 | 528 | -0.066206 |
| 7 6 1 2 | 2 2 1 1 | 2 14 | 548 | -0.120145 |
| 7 6 1 2 | 2 2 2 1 | 5 14 | 551 | -0.128720 |
| 5 6 3 2 | 4 1 1 1 | 11 13 | 542 | -0.077906 |
| 5 6 3 2 | 6 3 1 1 | 13 15 | 574 | 0.057751 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9758
Printed all single excitations greater than 0.192270
Printed all double excitations greater than 0.055065
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 1675
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 11
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3947642857 10.7420826504
2 0.9339963409 25.4153332839
3 1.0021804642 27.2707176601
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.795658010410889
@@ 3 2 -108.256425955167742
@@ 3 3 -108.188241831866804
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.7421 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5244 %
Double Excitation Contribution (+/-): 0.8805 % / 2.5951 %
||T1||/||T2|| : 5.2699
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 1 | 11 | | 0.975927 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 1 6 1 1 | 1 6 | (-) 427 | -0.050022 |
| 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.086708 |
| 5 5 3 1 | 6 1 1 1 | 13 1 | (-) 364 | -0.050284 |
| 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | -0.067621 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | -0.066900 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9869
Printed all single excitations greater than 0.196494
Printed all double excitations greater than 0.037286
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.4153 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.4124 %
Double Excitation Contribution (+/-): 2.8196 % / 7.7680 %
||T1||/||T2|| : 2.9060
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 6 | | 0.200516 |
| 3 1 | 1 2 | 3 | | 0.899687 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.148983 |
| 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | -0.195470 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | -0.146201 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9651
Printed all single excitations greater than 0.189116
Printed all double excitations greater than 0.065077
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.2707 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5500 %
Double Excitation Contribution (+/-): 0.6658 % / 1.7842 %
||T1||/||T2|| : 6.3100
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 6 | | 0.969246 |
+-----------------------------------------------------------------------------+
| 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | 0.056405 |
| 7 6 1 2 | 2 2 1 1 | 2 14 | (-) 548 | 0.049610 |
| 7 6 1 2 | 2 2 2 1 | 5 14 | (-) 551 | 0.045711 |
| 5 6 3 2 | 4 1 1 1 | 11 13 | (-) 542 | 0.032509 |
| 8 5 1 2 | 1 4 2 1 | 2 10 | (+) 779 | 0.045830 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9748
Printed all single excitations greater than 0.197535
Printed all double excitations greater than 0.031305
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 748
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.672
Start vector guessed from diagonal
... selected element no.669
Start vector guessed from diagonal
... selected element no.603
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.9096348052 24.7524221752
2 0.9177164501 24.9723349196
3 1.0118017557 27.5325263175
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.280787490899854
@@ 4 2 -108.272705845998928
@@ 4 3 -108.178620540445834
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 24.7524 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 36.8733 %
Double Excitation Contribution : 63.1267 %
||T1||/||T2|| : 0.7643
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 | | 0.425999 |
| 3 2 | 1 1 | 3 | | 0.425991 |
+-----------------------------------------------------------------------------+
| 7 5 2 1 | 3 1 1 2 | 5 7 | 593 | 0.358989 |
| 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | 0.413184 |
| 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | 0.413192 |
| 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | 0.358997 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9809
Printed all single excitations greater than 0.121447
Printed all double excitations greater than 0.158905
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.9723 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 36.6800 %
Double Excitation Contribution : 63.3200 %
||T1||/||T2|| : 0.7611
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 | | -0.424972 |
| 3 2 | 1 1 | 3 | | 0.424988 |
+-----------------------------------------------------------------------------+
| 7 5 2 1 | 3 1 1 2 | 5 7 | 593 | 0.388408 |
| 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | 0.388409 |
| 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | -0.388391 |
| 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | -0.388392 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9822
Printed all single excitations greater than 0.121128
Printed all double excitations greater than 0.159148
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.5325 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution : 100.0000 %
||T1||/||T2|| : 0.0003
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
+-----------------------------------------------------------------------------+
| 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | -0.683244 |
| 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | 0.729454 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9995
Printed all single excitations greater than 0.010000
Printed all double excitations greater than 0.200000
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 1489
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.***
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.9153553269 24.9080854885
2 0.9166118030 24.9422759441
3 1.0118010756 27.5325078123
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.275066969220717
@@ 4 2 -108.273810493056729
@@ 4 3 -108.178621220499124
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 24.9081 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 73.6012 %
Double Excitation Contribution (+/-): 0.5624 % / 25.8364 %
||T1||/||T2|| : 1.6697
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 | | 0.602799 |
| 3 2 | 1 1 | 3 | | 0.602622 |
+-----------------------------------------------------------------------------+
| 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | -0.226315 |
| 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | -0.266587 |
| 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | -0.266678 |
| 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | -0.226382 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9855
Printed all single excitations greater than 0.171582
Printed all double excitations greater than 0.102760
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.9423 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 69.4771 %
Double Excitation Contribution (+/-): 0.5484 % / 29.9745 %
||T1||/||T2|| : 1.5087
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 | | 0.584766 |
| 3 2 | 1 1 | 3 | | -0.585064 |
+-----------------------------------------------------------------------------+
| 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | 0.224301 |
| 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | 0.304068 |
| 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | -0.303934 |
| 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | -0.224188 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9847
Printed all single excitations greater than 0.166706
Printed all double excitations greater than 0.110495
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.5325 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0003 %
Double Excitation Contribution (+/-): 0.0000 % / 99.9997 %
||T1||/||T2|| : 0.0016
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 | | 0.000659 |
| 2 3 | 2 1 | 6 | | 0.000907 |
| 3 2 | 1 1 | 3 | | -0.000658 |
| 3 2 | 2 1 | 4 | | -0.000907 |
+-----------------------------------------------------------------------------+
| 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | -0.563858 |
| 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | 0.424977 |
| 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | -0.426323 |
| 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | 0.565425 |
+=============================================================================+
Norm of Printed Amplitude Vector : 1.0000
Printed all single excitations greater than 0.000317
Printed all double excitations greater than 0.200000
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 936
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 16
Start vector guessed from diagonal
... selected element no. 13
Start vector guessed from diagonal
... selected element no. 7
SYMMETRY CLASS NR. 5
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2782594891 7.5718258685
2 0.3938674285 10.7176779250
3 0.6151703631 16.7396371057
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -108.912162806983062
@@ 5 2 -108.796554867594196
@@ 5 3 -108.575251932972463
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.5718 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5664 %
Double Excitation Contribution : 2.4336 %
||T1||/||T2|| : 6.3317
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 13 | | 0.695836 |
| 7 3 | 1 1 | 16 | | -0.695836 |
+-----------------------------------------------------------------------------+
| 7 2 3 2 | 3 2 1 1 | 18 12 | 271 | -0.036827 |
| 1 2 5 2 | 3 1 1 1 | 21 11 | 251 | 0.040376 |
| 6 3 2 3 | 2 2 1 1 | 14 14 | 313 | -0.040376 |
| 5 5 1 5 | 5 1 2 1 | 11 15 | 333 | 0.036827 |
| 5 2 2 1 | 5 1 1 1 | 11 1 | 471 | 0.043971 |
| 5 3 3 1 | 4 1 1 1 | 11 1 | 666 | -0.043971 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9890
Printed all single excitations greater than 0.197551
Printed all double excitations greater than 0.031200
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.7177 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7946 %
Double Excitation Contribution : 3.2054 %
||T1||/||T2|| : 5.4952
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 | | 0.593882 |
| 6 2 | 1 1 | 13 | | -0.545728 |
| 7 3 | 1 1 | 16 | | -0.545728 |
+-----------------------------------------------------------------------------+
| 1 1 5 1 | 2 1 1 2 | 20 6 | 135 | 0.051482 |
| 5 2 1 2 | 2 2 1 1 | 2 12 | 255 | 0.059979 |
| 7 3 3 3 | 1 2 1 1 | 16 14 | 315 | 0.059979 |
| 5 2 2 1 | 5 1 1 1 | 11 1 | 471 | -0.037269 |
| 5 3 3 1 | 4 1 1 1 | 11 1 | 666 | -0.037269 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9803
Printed all single excitations greater than 0.196768
Printed all double excitations greater than 0.035807
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.7396 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.8170 %
Double Excitation Contribution : 6.1830 %
||T1||/||T2|| : 3.8953
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 | | 0.208774 |
| 5 1 | 1 2 | 7 | | 0.820205 |
| 6 2 | 1 1 | 13 | | 0.310371 |
| 7 3 | 1 1 | 16 | | 0.310371 |
+-----------------------------------------------------------------------------+
| 7 1 3 1 | 2 2 1 2 | 17 7 | 155 | -0.054053 |
| 1 1 5 1 | 2 1 1 2 | 20 6 | 135 | 0.099353 |
| 5 2 1 2 | 2 2 1 1 | 2 12 | 255 | 0.109731 |
| 7 3 3 3 | 1 2 1 1 | 16 14 | 315 | 0.109731 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9726
Printed all single excitations greater than 0.193718
Printed all double excitations greater than 0.049731
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 1849
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 16
Start vector guessed from diagonal
... selected element no. 13
Start vector guessed from diagonal
... selected element no. 7
SYMMETRY CLASS NR. 5
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1564921101 4.2583669349
2 0.2053360965 5.5874794133
3 0.4349625674 11.8359335380
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -109.033930185961367
@@ 5 2 -108.985086199629620
@@ 5 3 -108.755459728722641
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2584 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4717 %
Double Excitation Contribution (+/-): 0.1872 % / 0.3411 %
||T1||/||T2|| : 13.7220
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 13 | | 0.697971 |
| 7 3 | 1 1 | 16 | | 0.697971 |
+-----------------------------------------------------------------------------+
| 1 2 5 2 | 3 1 1 1 | 21 11 | (-) 251 | 0.015879 |
| 5 3 1 3 | 6 2 2 1 | 12 14 | (+) 311 | 0.015144 |
| 6 3 2 3 | 2 2 1 1 | 14 14 | (-) 313 | 0.015879 |
| 8 2 1 3 | 1 1 2 1 | 2 5 | (+) 888 | -0.015144 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9876
Printed all single excitations greater than 0.199471
Printed all double excitations greater than 0.014537
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.5875 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4436 %
Double Excitation Contribution (+/-): 0.1401 % / 0.4164 %
||T1||/||T2|| : 13.3684
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 13 | | -0.700766 |
| 7 3 | 1 1 | 16 | | 0.700766 |
+-----------------------------------------------------------------------------+
| 1 2 5 2 | 3 1 1 1 | 21 11 | (-) 251 | -0.016238 |
| 1 2 5 2 | 5 1 1 1 | 23 11 | (-) 253 | 0.016943 |
| 5 3 1 3 | 6 2 2 1 | 12 14 | (-) 311 | -0.016943 |
| 6 3 2 3 | 2 2 1 1 | 14 14 | (-) 313 | 0.016238 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9916
Printed all single excitations greater than 0.199443
Printed all double excitations greater than 0.014919
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.8359 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6396 %
Double Excitation Contribution (+/-): 0.4537 % / 0.9067 %
||T1||/||T2|| : 8.5151
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 | | 0.979145 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 2 2 1 1 | 2 12 | (-) 255 | 0.045854 |
| 7 3 3 3 | 1 2 1 1 | 16 14 | (-) 315 | 0.045854 |
| 2 1 5 2 | 1 2 1 1 | 14 6 | (+) 549 | -0.037432 |
| 5 1 3 3 | 5 2 1 1 | 12 7 | (+) 757 | -0.037432 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9827
Printed all single excitations greater than 0.198635
Printed all double excitations greater than 0.023327
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 836
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 4
Start vector guessed from diagonal
... selected element no. 7
Start vector guessed from diagonal
... selected element no. 1
SYMMETRY CLASS NR. 6
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2431562256 6.6166174770
2 0.5190794428 14.1248701523
3 0.7715354688 20.9945480736
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -108.947266070536131
@@ 6 2 -108.671342853347198
@@ 6 3 -108.418886827284837
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6166 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4155 %
Double Excitation Contribution : 5.5845 %
||T1||/||T2|| : 4.1118
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 2 | 4 | | 0.965870 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 2 2 1 2 | 20 4 | 89 | 0.084928 |
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.128572 |
| 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.106708 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9839
Printed all single excitations greater than 0.194335
Printed all double excitations greater than 0.047263
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.1249 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7270 %
Double Excitation Contribution : 2.2730 %
||T1||/||T2|| : 6.5570
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 7 | | 0.976492 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 5 1 2 1 | 11 1 | 11 | 0.033805 |
| 5 1 1 2 | 3 4 1 1 | 3 8 | 164 | 0.040229 |
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.040206 |
| 1 1 5 2 | 1 5 1 1 | 19 9 | 203 | 0.034178 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9793
Printed all single excitations greater than 0.197714
Printed all double excitations greater than 0.030153
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.9945 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.1209 %
Double Excitation Contribution : 16.8791 %
||T1||/||T2|| : 2.2191
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 1 | 1 | | 0.884379 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 2 2 1 2 | 20 4 | 89 | 0.082378 |
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.286241 |
| 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.192657 |
| 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | 0.097442 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9578
Printed all single excitations greater than 0.182341
Printed all double excitations greater than 0.082168
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 1657
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 4
Start vector guessed from diagonal
... selected element no. 7
Start vector guessed from diagonal
... selected element no. 1
SYMMETRY CLASS NR. 6
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2038419533 5.5468217083
2 0.4668940888 12.7048344353
3 0.7466257693 20.3167206706
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -108.986580342841222
@@ 6 2 -108.723528207320072
@@ 6 3 -108.443796526763634
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.5468 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4961 %
Double Excitation Contribution (+/-): 0.4776 % / 1.0263 %
||T1||/||T2|| : 8.0928
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 2 | 4 | | 0.984772 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 2 2 1 2 | 20 4 | (+) 89 | 0.031045 |
| 1 2 5 1 | 2 2 1 2 | 20 4 | (-) 89 | 0.027443 |
| 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | 0.040952 |
| 1 1 5 2 | 3 3 1 1 | 21 7 | (-) 159 | 0.026167 |
| 1 1 5 2 | 4 5 1 1 | 22 9 | (-) 206 | 0.052382 |
| 7 1 2 3 | 2 4 1 1 | 4 9 | (+) 780 | -0.041004 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9891
Printed all single excitations greater than 0.198490
Printed all double excitations greater than 0.024527
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.7048 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3836 %
Double Excitation Contribution (+/-): 0.1383 % / 0.4780 %
||T1||/||T2|| : 12.6980
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 7 | | 0.977401 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | -0.017882 |
| 1 1 5 2 | 1 5 1 1 | 19 9 | (-) 203 | 0.016870 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9777
Printed all single excitations greater than 0.199383
Printed all double excitations greater than 0.015702
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.3167 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1258 %
Double Excitation Contribution (+/-): 0.4686 % / 2.4055 %
||T1||/||T2|| : 5.8132
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 1 | 1 | | 0.959223 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 2 2 1 2 | 20 4 | (-) 89 | 0.045206 |
| 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | 0.044382 |
| 1 1 5 2 | 4 5 1 1 | 22 9 | (-) 206 | 0.096005 |
| 7 1 2 3 | 2 4 1 1 | 4 9 | (+) 780 | -0.044886 |
| 7 1 2 3 | 2 4 1 1 | 4 9 | (-) 780 | -0.047950 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9683
Printed all single excitations greater than 0.197105
Printed all double excitations greater than 0.033907
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 836
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 4
Start vector guessed from diagonal
... selected element no. 8
Start vector guessed from diagonal
... selected element no. 1
SYMMETRY CLASS NR. 7
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2431562256 6.6166174770
2 0.5190794428 14.1248701523
3 0.7715354688 20.9945480736
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -108.947266070536131
@@ 7 2 -108.671342853347198
@@ 7 3 -108.418886827284837
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6166 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4155 %
Double Excitation Contribution : 5.5845 %
||T1||/||T2|| : 4.1118
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 2 | 4 | | 0.965870 |
+-----------------------------------------------------------------------------+
| 1 3 5 1 | 2 2 1 2 | 20 4 | 89 | 0.084928 |
| 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.106708 |
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.128572 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9839
Printed all single excitations greater than 0.194335
Printed all double excitations greater than 0.047263
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.1249 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7270 %
Double Excitation Contribution : 2.2730 %
||T1||/||T2|| : 6.5570
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 8 | | 0.976492 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 5 1 2 1 | 11 1 | 11 | 0.033805 |
| 5 1 1 3 | 4 3 1 1 | 4 8 | 165 | 0.034178 |
| 1 1 5 3 | 2 4 1 1 | 20 9 | 204 | 0.040229 |
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.040206 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9793
Printed all single excitations greater than 0.197714
Printed all double excitations greater than 0.030153
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.9945 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.1209 %
Double Excitation Contribution : 16.8791 %
||T1||/||T2|| : 2.2191
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 1 | 1 | | 0.884379 |
+-----------------------------------------------------------------------------+
| 1 3 5 1 | 2 2 1 2 | 20 4 | 89 | 0.082378 |
| 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.192657 |
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.286241 |
| 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | 0.097442 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9578
Printed all single excitations greater than 0.182341
Printed all double excitations greater than 0.082168
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 1657
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 4
Start vector guessed from diagonal
... selected element no. 8
Start vector guessed from diagonal
... selected element no. 1
SYMMETRY CLASS NR. 7
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2038419533 5.5468217083
2 0.4668940888 12.7048344353
3 0.7466257693 20.3167206706
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -108.986580342841222
@@ 7 2 -108.723528207320058
@@ 7 3 -108.443796526763634
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.5468 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4961 %
Double Excitation Contribution (+/-): 0.4776 % / 1.0263 %
||T1||/||T2|| : 8.0928
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 2 | 4 | | 0.984772 |
+-----------------------------------------------------------------------------+
| 1 3 5 1 | 2 2 1 2 | 20 4 | (+) 89 | 0.031045 |
| 1 3 5 1 | 2 2 1 2 | 20 4 | (-) 89 | 0.027443 |
| 5 1 1 3 | 6 3 1 1 | 6 8 | (+) 167 | 0.041004 |
| 5 1 1 3 | 6 3 1 1 | 6 8 | (-) 167 | 0.052382 |
| 6 1 2 3 | 2 4 1 1 | 14 9 | (-) 198 | 0.026167 |
| 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | 0.040952 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9891
Printed all single excitations greater than 0.198490
Printed all double excitations greater than 0.024527
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.7048 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3836 %
Double Excitation Contribution (+/-): 0.1383 % / 0.4780 %
||T1||/||T2|| : 12.6980
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 8 | | 0.977401 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 4 3 1 1 | 4 8 | (-) 165 | 0.016870 |
| 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | -0.017882 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9777
Printed all single excitations greater than 0.199383
Printed all double excitations greater than 0.015702
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.3167 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1258 %
Double Excitation Contribution (+/-): 0.4686 % / 2.4055 %
||T1||/||T2|| : 5.8132
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 1 | 1 | | 0.959223 |
+-----------------------------------------------------------------------------+
| 1 3 5 1 | 2 2 1 2 | 20 4 | (-) 89 | 0.045206 |
| 5 1 1 3 | 6 3 1 1 | 6 8 | (+) 167 | 0.044886 |
| 5 1 1 3 | 6 3 1 1 | 6 8 | (-) 167 | 0.096005 |
| 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | 0.044382 |
| 8 1 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.047950 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9683
Printed all single excitations greater than 0.197105
Printed all double excitations greater than 0.033907
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 740
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 6
Start vector guessed from diagonal
... selected element no. 3
Start vector guessed from diagonal
... selected element no. 7
SYMMETRY CLASS NR. 8
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2495468438 6.7905150440
2 0.2782592124 7.5718183382
3 1.1303861818 30.7593726996
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -108.940875452343093
@@ 8 2 -108.912163083716663
@@ 8 3 -108.060036114268513
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.7905 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0984 %
Double Excitation Contribution : 1.9016 %
||T1||/||T2|| : 7.1825
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 6 | | -0.697164 |
| 7 2 | 1 1 | 3 | | 0.697165 |
+-----------------------------------------------------------------------------+
| 7 3 3 2 | 3 2 1 1 | 18 4 | 87 | 0.034886 |
| 1 3 5 2 | 2 2 1 1 | 20 4 | 89 | -0.033546 |
| 7 2 3 3 | 1 1 1 1 | 16 5 | 108 | 0.033539 |
| 7 2 3 3 | 3 1 1 1 | 18 5 | 110 | -0.034892 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9883
Printed all single excitations greater than 0.198089
Printed all double excitations greater than 0.027579
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.5718 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5664 %
Double Excitation Contribution : 2.4336 %
||T1||/||T2|| : 6.3318
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 6 | | 0.695816 |
| 7 2 | 1 1 | 3 | | 0.695856 |
+-----------------------------------------------------------------------------+
| 7 3 3 2 | 3 2 1 1 | 18 4 | 87 | 0.032386 |
| 1 3 5 2 | 2 2 1 1 | 20 4 | 89 | 0.037486 |
| 7 2 3 3 | 1 1 1 1 | 16 5 | 108 | 0.037479 |
| 7 2 3 3 | 3 1 1 1 | 18 5 | 110 | 0.032396 |
| 5 3 2 1 | 5 1 1 1 | 11 1 | 172 | 0.043971 |
| 5 2 3 1 | 4 1 1 1 | 11 1 | 367 | 0.043965 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9885
Printed all single excitations greater than 0.197551
Printed all double excitations greater than 0.031200
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 30.7594 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.0484 %
Double Excitation Contribution : 9.9516 %
||T1||/||T2|| : 3.0081
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 2 1 | 7 | | 0.667755 |
| 7 2 | 2 1 | 4 | | 0.667907 |
+-----------------------------------------------------------------------------+
| 7 3 3 2 | 3 2 1 1 | 18 4 | 87 | -0.107373 |
| 1 3 5 2 | 2 2 1 1 | 20 4 | 89 | -0.125454 |
| 7 2 3 3 | 1 1 1 1 | 16 5 | 108 | -0.125480 |
| 7 2 3 3 | 3 1 1 1 | 18 5 | 110 | -0.107347 |
| 6 1 3 1 | 3 1 1 2 | 8 6 | 604 | -0.068978 |
| 7 3 2 3 | 1 1 1 1 | 3 13 | 662 | -0.068973 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9778
Printed all single excitations greater than 0.189788
Printed all double excitations greater than 0.063092
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 1471
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 6
Start vector guessed from diagonal
... selected element no. 3
Start vector guessed from diagonal
... selected element no. 7
SYMMETRY CLASS NR. 8
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2053291117 5.5872893471
2 0.2443940007 6.6502990512
3 1.1230342595 30.5593167160
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -108.985093184436522
@@ 8 2 -108.946028295419836
@@ 8 3 -108.067388036609799
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.5873 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4433 %
Double Excitation Contribution (+/-): 0.1401 % / 0.4166 %
||T1||/||T2|| : 13.3652
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 6 | | 0.700763 |
| 7 2 | 1 1 | 3 | | 0.700766 |
+-----------------------------------------------------------------------------+
| 7 3 3 2 | 3 2 1 1 | 18 4 | (-) 87 | 0.015332 |
| 1 3 5 2 | 2 2 1 1 | 20 4 | (-) 89 | 0.017863 |
| 7 2 3 3 | 1 1 1 1 | 16 5 | (-) 108 | 0.017862 |
| 7 2 3 3 | 3 1 1 1 | 18 5 | (-) 110 | 0.015332 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9916
Printed all single excitations greater than 0.199443
Printed all double excitations greater than 0.014923
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.6503 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2475 %
Double Excitation Contribution (+/-): 0.1683 % / 0.5842 %
||T1||/||T2|| : 11.4842
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 6 | | -0.701156 |
| 7 2 | 1 1 | 3 | | 0.701162 |
+-----------------------------------------------------------------------------+
| 1 3 5 2 | 2 2 1 1 | 20 4 | (-) 89 | -0.020087 |
| 7 2 3 3 | 1 1 1 1 | 16 5 | (-) 108 | 0.020085 |
| 5 3 2 1 | 5 1 1 1 | 11 1 | (-) 172 | 0.021769 |
| 5 2 3 1 | 4 1 1 1 | 11 1 | (-) 367 | -0.021769 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9925
Printed all single excitations greater than 0.199246
Printed all double excitations greater than 0.017350
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 30.5593 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4285 %
Double Excitation Contribution (+/-): 0.4825 % / 2.0891 %
||T1||/||T2|| : 6.1553
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 2 1 | 7 | | 0.693383 |
| 7 2 | 2 1 | 4 | | 0.693458 |
+-----------------------------------------------------------------------------+
| 7 3 3 2 | 3 2 1 1 | 18 4 | (-) 87 | -0.048165 |
| 1 3 5 2 | 2 2 1 1 | 20 4 | (-) 89 | -0.057406 |
| 7 2 3 3 | 1 1 1 1 | 16 5 | (-) 108 | -0.057403 |
| 7 2 3 3 | 3 1 1 1 | 18 5 | (-) 110 | -0.048168 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9864
Printed all single excitations greater than 0.197412
Printed all double excitations greater than 0.032072
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 20
Number of t2 amplitudes : 981
Total number of amplitudes in ccsd : 1001
Iter. 1: Coupled cluster RSTAR energy : -109.1904222961038187
Iter. 1: Coupled cluster CCSD energy : -109.0300738608591189
Iter. 2: Coupled cluster CCSD energy : -109.0872529411768710
Iter. 3: Coupled cluster CCSD energy : -109.0934504150162070
Iter. 4: Coupled cluster CCSD energy : -109.1000990286487280
Iter. 5: Coupled cluster CCSD energy : -109.1015564896616610
Iter. 6: Coupled cluster CCSD energy : -109.1018883729686166
Iter. 7: Coupled cluster CCSD energy : -109.1019972958842317
Iter. 8: Coupled cluster CCSD energy : -109.1020102975665083
Iter. 9: Coupled cluster CCSD energy : -109.1020056022592684
Iter. 10: Coupled cluster CCSD energy : -109.1020071029217462
Iter. 11: Coupled cluster CCSD energy : -109.1020050553642875
Iter. 12: Coupled cluster CCSD energy : -109.1020054303788100
Iter. 13: Coupled cluster CCSD energy : -109.1020052585103315
Iter. 14: Coupled cluster CCSD energy : -109.1020052192108096
Iter. 15: Coupled cluster CCSD energy : -109.1020051858010618
Iter. 16: Coupled cluster CCSD energy : -109.1020051732179184
Iter. 17: Coupled cluster CCSD energy : -109.1020051710783605
CCSD energy converged to within 0.10D-07 is -109.102005171078
Final 2-norm of the CC vector function: 9.52227329D-09
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -108.6938446823
Total RSTAR energy: -109.1904222961
Total CCSD energy: -109.1020051711
+--------------------------------------------+
! 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: 1001
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 0.3310939705 9.0095252401
2 0.3977262376 10.8226814626
3 0.4749148261 12.9230897990
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.770911200606875
@@ 1 2 -108.704278933444257
@@ 1 3 -108.627090345015617
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.0095 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.5446 %
Double Excitation Contribution : 99.4554 %
||T1||/||T2|| : 0.0740
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 | | -0.045654 |
| 3 3 | 1 1 | 13 | | -0.045655 |
| 5 5 | 1 1 | 15 | | 0.028659 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 13 13 | 511 | -0.394194 |
| 7 7 3 3 | 1 1 1 1 | 16 16 | 556 | -0.394196 |
| 6 7 3 2 | 1 1 1 1 | 6 3 | 954 | -0.770391 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9536
Printed all single excitations greater than 0.014759
Printed all double excitations greater than 0.199455
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.8227 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution : 100.0000 %
||T1||/||T2|| : 0.0000
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 13 13 | 511 | -0.285077 |
| 7 6 3 2 | 1 1 1 1 | 16 13 | 553 | 0.570153 |
| 7 7 3 3 | 1 1 1 1 | 16 16 | 556 | -0.285068 |
| 7 7 2 2 | 1 1 1 1 | 3 3 | 942 | 0.285075 |
| 6 7 3 2 | 1 1 1 1 | 6 3 | 954 | 0.570153 |
| 6 6 3 3 | 1 1 1 1 | 6 6 | 957 | 0.285073 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9875
Printed all single excitations greater than 0.010000
Printed all double excitations greater than 0.200000
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.9231 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0897 %
Double Excitation Contribution : 99.9103 %
||T1||/||T2|| : 0.0300
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 | | -0.020256 |
| 3 3 | 1 1 | 13 | | 0.020256 |
+-----------------------------------------------------------------------------+
| 7 7 2 2 | 1 1 1 1 | 3 3 | 942 | -0.694043 |
| 6 6 3 3 | 1 1 1 1 | 6 6 | 957 | 0.694044 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9819
Printed all single excitations greater than 0.005991
Printed all double excitations greater than 0.199910
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 1982
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 0.3298022958 8.9743769834
2 0.5229441592 14.2300344374
3 0.5291915431 14.4000343990
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.772202875311578
@@ 1 2 -108.579061011839258
@@ 1 3 -108.572813628014814
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.9744 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1014 %
Double Excitation Contribution (+/-): 0.0454 % / 99.8532 %
||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 2 | 1 1 | 11 | | -0.022015 |
| 3 3 | 1 1 | 13 | | 0.022015 |
+-----------------------------------------------------------------------------+
| 6 7 3 2 | 1 1 1 1 | 6 3 | (-) 954 | -0.985287 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9858
Printed all single excitations greater than 0.006370
Printed all double excitations greater than 0.199899
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.2300 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 4.2024 %
Double Excitation Contribution (+/-): 10.2050 % / 85.5926 %
||T1||/||T2|| : 0.2094
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 | | 0.139860 |
| 3 3 | 1 1 | 13 | | -0.139860 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 2 | 13 7 | (+) 505 | -0.205284 |
| 7 5 3 1 | 1 1 1 2 | 16 7 | (+) 547 | 0.205284 |
| 7 6 3 2 | 1 1 1 1 | 16 13 | (-) 553 | 0.880642 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9481
Printed all single excitations greater than 0.040999
Printed all double excitations greater than 0.195753
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.4000 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 5.3483 %
Double Excitation Contribution (+/-): 79.4349 % / 15.2167 %
||T1||/||T2|| : 0.2377
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 | | 0.100451 |
| 3 3 | 1 1 | 13 | | 0.100451 |
| 5 5 | 1 1 | 15 | | 0.175353 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 2 | 13 7 | (+) 505 | -0.211774 |
| 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 505 | 0.257424 |
| 7 5 3 1 | 1 1 1 2 | 16 7 | (+) 547 | -0.211774 |
| 7 5 3 1 | 1 1 1 2 | 16 7 | (-) 547 | 0.257424 |
| 7 6 3 2 | 1 1 1 1 | 16 13 | (+) 553 | 0.831719 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9823
Printed all single excitations greater than 0.046253
Printed all double excitations greater than 0.194578
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 844
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 0.3995112438 10.8712539515
2 0.5152736750 14.0213099446
3 0.5436763849 14.7941869955
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.702493927269202
@@ 2 2 -108.586731496044294
@@ 2 3 -108.558328786174783
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.8713 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 35.4223 %
Double Excitation Contribution : 64.5777 %
||T1||/||T2|| : 0.7406
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 1 | 11 | | 0.587677 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.609618 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | 0.188371 |
| 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | 0.442842 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9740
Printed all single excitations greater than 0.119033
Printed all double excitations greater than 0.160720
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.0213 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 31.3804 %
Double Excitation Contribution : 68.6196 %
||T1||/||T2|| : 0.6762
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 1 | 11 | | 0.556206 |
+-----------------------------------------------------------------------------+
| 6 7 3 1 | 2 1 1 2 | 7 4 | 730 | 0.610351 |
| 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | -0.482302 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9563
Printed all single excitations greater than 0.112036
Printed all double excitations greater than 0.165674
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.7942 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 35.4417 %
Double Excitation Contribution : 64.5583 %
||T1||/||T2|| : 0.7409
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 1 | 11 | | 0.590369 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | -0.456001 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | 0.182595 |
| 6 7 3 1 | 2 1 1 2 | 7 4 | 730 | -0.532827 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9347
Printed all single excitations greater than 0.119066
Printed all double excitations greater than 0.160696
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 1675
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 0.3760773185 10.2335844068
2 0.3947243052 10.7409947248
3 0.4600274221 12.5179829299
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.725927852560659
@@ 2 2 -108.707280865913944
@@ 2 3 -108.641977748975862
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.2336 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3397 %
Double Excitation Contribution (+/-): 0.1394 % / 8.5210 %
||T1||/||T2|| : 3.2476
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 1 | 11 | | 0.948715 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | -0.170583 |
| 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | -0.194236 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9833
Printed all single excitations greater than 0.191144
Printed all double excitations greater than 0.058857
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.7410 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.1086 %
Double Excitation Contribution (+/-): 11.2426 % / 86.6488 %
||T1||/||T2|| : 0.1468
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 3 | | 0.096314 |
| 6 5 | 1 1 | 11 | | 0.099632 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.627663 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | -0.327789 |
| 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | 0.652272 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9727
Printed all single excitations greater than 0.029042
Printed all double excitations greater than 0.197880
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.5180 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 31.0136 %
Double Excitation Contribution (+/-): 32.4700 % / 36.5163 %
||T1||/||T2|| : 0.6705
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 1 | 11 | | 0.552117 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | 0.561099 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | 0.457446 |
| 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | 0.356882 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9779
Printed all single excitations greater than 0.111380
Printed all double excitations greater than 0.166116
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 844
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 0.3995112430 10.8712539297
2 0.5152736357 14.0213088740
3 0.5436764255 14.7941881011
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.702493928068677
@@ 3 2 -108.586731535390982
@@ 3 3 -108.558328745545850
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.8713 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 35.4223 %
Double Excitation Contribution : 64.5777 %
||T1||/||T2|| : 0.7406
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 1 | 11 | | 0.587677 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.188376 |
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | 0.609612 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | 0.442848 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9740
Printed all single excitations greater than 0.119033
Printed all double excitations greater than 0.160720
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.0213 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 31.3804 %
Double Excitation Contribution : 68.6196 %
||T1||/||T2|| : 0.6762
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 1 | 11 | | 0.556206 |
+-----------------------------------------------------------------------------+
| 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | -0.482469 |
| 6 5 3 2 | 2 3 1 1 | 7 9 | 775 | 0.610184 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9563
Printed all single excitations greater than 0.112036
Printed all double excitations greater than 0.165674
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.7942 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 35.4419 %
Double Excitation Contribution : 64.5581 %
||T1||/||T2|| : 0.7409
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 1 | 11 | | 0.590370 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.182769 |
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | -0.456175 |
| 6 5 3 2 | 2 3 1 1 | 7 9 | 775 | -0.532651 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9347
Printed all single excitations greater than 0.119066
Printed all double excitations greater than 0.160696
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 1675
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 0.3760773493 10.2335852447
2 0.3947242538 10.7409933267
3 0.4600275900 12.5179874983
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.725927821771037
@@ 3 2 -108.707280917293446
@@ 3 3 -108.641977581092476
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.2336 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3397 %
Double Excitation Contribution (+/-): 0.1394 % / 8.5210 %
||T1||/||T2|| : 3.2476
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 1 | 11 | | 0.948715 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.170575 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | -0.194243 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9833
Printed all single excitations greater than 0.191144
Printed all double excitations greater than 0.058857
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.7410 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.1086 %
Double Excitation Contribution (+/-): 11.2427 % / 86.6487 %
||T1||/||T2|| : 0.1468
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 3 | | -0.096314 |
| 7 5 | 1 1 | 11 | | -0.099632 |
+-----------------------------------------------------------------------------+
| 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | 0.628010 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | -0.327790 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | -0.651922 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9727
Printed all single excitations greater than 0.029042
Printed all double excitations greater than 0.197880
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.5180 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 31.0138 %
Double Excitation Contribution (+/-): 32.4702 % / 36.5161 %
||T1||/||T2|| : 0.6705
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 1 | 11 | | 0.552118 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | 0.455884 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | -0.561100 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | 0.358441 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9777
Printed all single excitations greater than 0.111380
Printed all double excitations greater than 0.166116
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 748
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 0.3977260990 10.8226776890
2 0.4749148600 12.9230907221
3 0.4831976353 13.1484765039
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.704279072123654
@@ 4 2 -108.627090311092203
@@ 4 3 -108.618807535764446
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.8227 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution : 100.0000 %
||T1||/||T2|| : 0.0000
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
+-----------------------------------------------------------------------------+
| 7 5 2 1 | 3 1 1 2 | 5 7 | 593 | -0.495191 |
| 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | 0.495183 |
| 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | -0.495191 |
| 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | 0.495183 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9904
Printed all single excitations greater than 0.010000
Printed all double excitations greater than 0.200000
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.9231 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0454 %
Double Excitation Contribution : 99.9546 %
||T1||/||T2|| : 0.0213
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 | | -0.014414 |
| 3 2 | 1 1 | 3 | | -0.014414 |
+-----------------------------------------------------------------------------+
| 7 5 2 1 | 3 1 1 2 | 5 7 | 593 | 0.469553 |
| 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | -0.518480 |
| 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | -0.518477 |
| 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | 0.469552 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9895
Printed all single excitations greater than 0.004263
Printed all double excitations greater than 0.199955
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.1485 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.8867 %
Double Excitation Contribution : 98.1133 %
||T1||/||T2|| : 0.1387
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 | | 0.093431 |
| 3 2 | 1 1 | 3 | | 0.093431 |
+-----------------------------------------------------------------------------+
| 7 6 1 1 | 1 1 2 2 | 4 4 | 358 | -0.216976 |
| 7 5 2 1 | 3 1 1 2 | 5 7 | 593 | 0.484660 |
| 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | 0.441129 |
| 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | 0.441125 |
| 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | 0.484661 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9610
Printed all single excitations greater than 0.027471
Printed all double excitations greater than 0.198104
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 1489
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3298023429 8.9743782649
2 0.3896589198 10.6031585783
3 0.5007162055 13.6251810478
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.772202828216976
@@ 4 2 -108.712346251249400
@@ 4 3 -108.601288965587969
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.9744 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1014 %
Double Excitation Contribution (+/-): 0.0454 % / 99.8532 %
||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 | | 0.022015 |
| 3 2 | 1 1 | 3 | | 0.022015 |
+-----------------------------------------------------------------------------+
| 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | 0.490766 |
| 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | -0.494522 |
| 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | -0.494522 |
| 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | 0.490766 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9858
Printed all single excitations greater than 0.006369
Printed all double excitations greater than 0.199899
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.6032 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3537 %
Double Excitation Contribution (+/-): 0.1082 % / 99.5381 %
||T1||/||T2|| : 0.0596
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 | | 0.041202 |
| 3 2 | 1 1 | 3 | | -0.041202 |
+-----------------------------------------------------------------------------+
| 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | -0.485393 |
| 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | 0.497796 |
| 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | -0.497796 |
| 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | 0.485393 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9850
Printed all single excitations greater than 0.011894
Printed all double excitations greater than 0.199646
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.6252 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 4.3284 %
Double Excitation Contribution (+/-): 6.9133 % / 88.7583 %
||T1||/||T2|| : 0.2127
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 | | -0.140913 |
| 2 3 | 2 1 | 6 | | 0.042258 |
| 3 2 | 1 1 | 3 | | 0.140913 |
| 3 2 | 2 1 | 4 | | -0.042258 |
+-----------------------------------------------------------------------------+
| 7 6 1 1 | 1 1 2 2 | 4 4 | (-) 358 | 0.391729 |
| 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | -0.407969 |
| 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | -0.404406 |
| 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | 0.404406 |
| 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | 0.407969 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9256
Printed all single excitations greater than 0.041610
Printed all double excitations greater than 0.195624
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 936
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 0.2257685185 6.1434739006
2 0.3695544024 10.0560868311
3 0.6626681137 18.0321166449
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -108.876236652536036
@@ 5 2 -108.732450768643275
@@ 5 3 -108.439337057403094
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1435 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9648 %
Double Excitation Contribution : 4.0352 %
||T1||/||T2|| : 4.8767
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 13 | | 0.689440 |
| 7 3 | 1 1 | 16 | | -0.689440 |
+-----------------------------------------------------------------------------+
| 7 2 3 2 | 3 2 1 1 | 18 12 | 271 | -0.040218 |
| 1 2 5 2 | 3 1 1 1 | 21 11 | 251 | 0.072345 |
| 6 3 2 3 | 2 2 1 1 | 14 14 | 313 | -0.072345 |
| 5 5 1 5 | 5 1 2 1 | 11 15 | 333 | 0.040218 |
| 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | 0.045309 |
| 5 2 2 1 | 5 1 1 1 | 11 1 | 471 | 0.061466 |
| 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | -0.045309 |
| 5 3 3 1 | 4 1 1 1 | 11 1 | 666 | -0.061466 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9879
Printed all single excitations greater than 0.195923
Printed all double excitations greater than 0.040176
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.0561 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1115 %
Double Excitation Contribution : 3.8885 %
||T1||/||T2|| : 4.9716
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 | | 0.639291 |
| 6 2 | 1 1 | 13 | | -0.514042 |
| 7 3 | 1 1 | 16 | | -0.514042 |
+-----------------------------------------------------------------------------+
| 1 1 5 1 | 2 1 1 2 | 20 6 | 135 | 0.058446 |
| 5 2 1 2 | 2 2 1 1 | 2 12 | 255 | 0.048885 |
| 1 2 5 2 | 3 1 1 1 | 21 11 | 251 | -0.041934 |
| 6 3 2 3 | 2 2 1 1 | 14 14 | 313 | -0.041934 |
| 7 3 3 3 | 1 2 1 1 | 16 14 | 315 | 0.048885 |
| 5 2 2 1 | 5 1 1 1 | 11 1 | 471 | -0.052434 |
| 5 3 3 1 | 4 1 1 1 | 11 1 | 666 | -0.052434 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9769
Printed all single excitations greater than 0.196073
Printed all double excitations greater than 0.039439
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.0321 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7366 %
Double Excitation Contribution : 8.2634 %
||T1||/||T2|| : 3.3319
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 | | 0.252783 |
| 5 1 | 1 2 | 7 | | 0.728911 |
| 6 2 | 1 1 | 13 | | 0.364476 |
| 7 3 | 1 1 | 16 | | 0.364476 |
+-----------------------------------------------------------------------------+
| 1 1 5 1 | 2 1 1 2 | 20 6 | 135 | 0.097477 |
| 5 2 1 2 | 2 2 1 1 | 2 12 | 255 | 0.099645 |
| 7 3 3 3 | 1 2 1 1 | 16 14 | 315 | 0.099645 |
| 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | 0.067266 |
| 2 1 5 2 | 1 2 1 1 | 14 6 | 549 | 0.094789 |
| 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | 0.067266 |
| 5 1 3 3 | 5 2 1 1 | 12 7 | 757 | 0.094789 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9577
Printed all single excitations greater than 0.191559
Printed all double excitations greater than 0.057492
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 1849
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 0.0788759017 2.1463224655
2 0.1483896635 4.0378881475
3 0.4035725575 10.9817679186
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -109.023129269400556
@@ 5 2 -108.953615507534636
@@ 5 3 -108.698432613583435
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.1463 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5062 %
Double Excitation Contribution (+/-): 0.1406 % / 0.3532 %
||T1||/||T2|| : 14.1955
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 13 | | 0.697625 |
| 7 3 | 1 1 | 16 | | 0.697625 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | -0.014148 |
| 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | -0.014148 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9868
Printed all single excitations greater than 0.199506
Printed all double excitations greater than 0.014054
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.0379 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4295 %
Double Excitation Contribution (+/-): 0.0751 % / 0.4954 %
||T1||/||T2|| : 13.2019
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 13 | | -0.700577 |
| 7 3 | 1 1 | 16 | | 0.700577 |
+-----------------------------------------------------------------------------+
| 1 2 5 2 | 5 1 1 1 | 23 11 | (-) 253 | 0.020650 |
| 5 3 1 3 | 6 2 2 1 | 12 14 | (-) 311 | -0.020650 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9912
Printed all single excitations greater than 0.199429
Printed all double excitations greater than 0.015106
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.9818 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8119 %
Double Excitation Contribution (+/-): 0.1782 % / 1.0098 %
||T1||/||T2|| : 9.1198
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 | | 0.975686 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 2 2 1 1 | 2 12 | (-) 255 | 0.038772 |
| 7 3 3 3 | 1 2 1 1 | 16 14 | (-) 315 | 0.038772 |
| 6 2 1 1 | 2 2 2 2 | 5 4 | (-) 510 | -0.023620 |
| 7 3 1 1 | 2 2 2 2 | 5 4 | (-) 705 | -0.023620 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9778
Printed all single excitations greater than 0.198808
Printed all double excitations greater than 0.021800
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 836
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 0.2189791552 5.9587259250
2 0.4639672503 12.6251911091
3 0.6473125522 17.6142705614
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -108.883026015919384
@@ 6 2 -108.638037920764873
@@ 6 3 -108.454692618896260
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.9587 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4311 %
Double Excitation Contribution : 5.5689 %
||T1||/||T2|| : 4.1179
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 2 | 4 | | 0.966380 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 2 2 1 2 | 20 4 | 89 | 0.072192 |
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.136972 |
| 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.078750 |
| 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | 0.056251 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9835
Printed all single excitations greater than 0.194351
Printed all double excitations greater than 0.047197
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.6252 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9580 %
Double Excitation Contribution : 4.0420 %
||T1||/||T2|| : 4.8724
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 7 | | 0.964088 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 5 1 2 1 | 11 1 | 11 | 0.044019 |
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.081078 |
| 5 1 2 1 | 5 4 1 2 | 11 9 | 430 | 0.046181 |
| 8 4 1 2 | 1 1 1 1 | 1 5 | 741 | 0.049434 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9709
Printed all single excitations greater than 0.195916
Printed all double excitations greater than 0.040209
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.6143 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 48.4490 %
Double Excitation Contribution : 51.5510 %
||T1||/||T2|| : 0.9694
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 1 | 1 | | 0.667088 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.535181 |
| 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.188405 |
| 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | 0.377707 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9537
Printed all single excitations greater than 0.139211
Printed all double excitations greater than 0.143598
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 1657
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 0.1726354697 4.6976500939
2 0.4105700720 11.1721799752
3 0.6473189251 17.6144439778
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -108.929369701393355
@@ 6 2 -108.691435099043630
@@ 6 3 -108.454686245960815
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.6977 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8445 %
Double Excitation Contribution (+/-): 0.1750 % / 0.9805 %
||T1||/||T2|| : 9.2488
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 2 | 4 | | 0.986814 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 2 2 1 2 | 20 4 | (+) 89 | 0.022003 |
| 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | 0.031880 |
| 1 1 5 2 | 3 3 1 1 | 21 7 | (-) 159 | 0.026212 |
| 1 1 5 2 | 4 5 1 1 | 22 9 | (-) 206 | 0.047268 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9891
Printed all single excitations greater than 0.198841
Printed all double excitations greater than 0.021499
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.1722 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1279 %
Double Excitation Contribution (+/-): 0.0959 % / 0.7762 %
||T1||/||T2|| : 10.6611
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 7 | | 0.975949 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 5 1 2 1 | 11 1 | (-) 11 | -0.020243 |
| 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | -0.030652 |
| 2 1 5 1 | 2 5 1 1 | 15 5 | (-) 374 | 0.019319 |
| 8 4 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.024411 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9771
Printed all single excitations greater than 0.199126
Printed all double excitations greater than 0.018678
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.6144 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 59.1951 %
Double Excitation Contribution (+/-): 3.5702 % / 37.2347 %
||T1||/||T2|| : 1.2044
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 1 | 1 | | 0.752831 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | -0.320066 |
| 7 1 2 3 | 2 4 1 1 | 4 9 | (+) 780 | -0.179543 |
| 7 1 2 3 | 2 4 1 1 | 4 9 | (-) 780 | -0.473890 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9623
Printed all single excitations greater than 0.153877
Printed all double excitations greater than 0.127757
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 836
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 0.2189791552 5.9587259250
2 0.4639672503 12.6251911091
3 0.6473125522 17.6142705614
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -108.883026015919384
@@ 7 2 -108.638037920764859
@@ 7 3 -108.454692618896260
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.9587 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4311 %
Double Excitation Contribution : 5.5689 %
||T1||/||T2|| : 4.1179
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 2 | 4 | | 0.966380 |
+-----------------------------------------------------------------------------+
| 1 3 5 1 | 2 2 1 2 | 20 4 | 89 | 0.072192 |
| 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.078750 |
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.136972 |
| 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | 0.056251 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9835
Printed all single excitations greater than 0.194351
Printed all double excitations greater than 0.047197
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.6252 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9580 %
Double Excitation Contribution : 4.0420 %
||T1||/||T2|| : 4.8724
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 8 | | 0.964088 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 5 1 2 1 | 11 1 | 11 | 0.044019 |
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.081078 |
| 7 2 1 2 | 3 1 1 1 | 3 11 | 557 | 0.046181 |
| 7 1 2 2 | 2 5 1 1 | 4 9 | 780 | 0.049434 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9709
Printed all single excitations greater than 0.195916
Printed all double excitations greater than 0.040209
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.6143 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 48.4490 %
Double Excitation Contribution : 51.5510 %
||T1||/||T2|| : 0.9694
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 1 | 1 | | 0.667088 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.188405 |
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.535181 |
| 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | 0.377707 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9537
Printed all single excitations greater than 0.139211
Printed all double excitations greater than 0.143598
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 1657
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 0.1726354697 4.6976500939
2 0.4105700720 11.1721799752
3 0.6473189251 17.6144439778
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -108.929369701393355
@@ 7 2 -108.691435099043630
@@ 7 3 -108.454686245960815
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.6977 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8445 %
Double Excitation Contribution (+/-): 0.1750 % / 0.9805 %
||T1||/||T2|| : 9.2488
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 2 | 4 | | 0.986814 |
+-----------------------------------------------------------------------------+
| 1 3 5 1 | 2 2 1 2 | 20 4 | (+) 89 | 0.022003 |
| 5 1 1 3 | 6 3 1 1 | 6 8 | (-) 167 | 0.047268 |
| 6 1 2 3 | 2 4 1 1 | 14 9 | (-) 198 | 0.026212 |
| 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | 0.031880 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9891
Printed all single excitations greater than 0.198841
Printed all double excitations greater than 0.021499
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.1722 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1279 %
Double Excitation Contribution (+/-): 0.0959 % / 0.7762 %
||T1||/||T2|| : 10.6611
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 8 | | 0.975949 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 5 1 2 1 | 11 1 | (-) 11 | -0.020243 |
| 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | -0.030652 |
| 3 1 5 1 | 2 5 1 1 | 15 5 | (-) 479 | 0.019319 |
| 7 1 2 2 | 2 5 1 1 | 4 9 | (-) 780 | -0.024411 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9771
Printed all single excitations greater than 0.199126
Printed all double excitations greater than 0.018678
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.6144 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 59.1951 %
Double Excitation Contribution (+/-): 3.5702 % / 37.2347 %
||T1||/||T2|| : 1.2044
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 1 | 1 | | 0.752831 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 3 1 1 | 6 8 | (+) 167 | 0.179543 |
| 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | -0.320066 |
| 8 1 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.473890 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9623
Printed all single excitations greater than 0.153877
Printed all double excitations greater than 0.127757
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 740
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 0.2040641160 5.5528670653
2 0.2257685523 6.1434748186
3 0.9492248907 25.8297232037
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -108.897941055028383
@@ 8 2 -108.876236618799524
@@ 8 3 -108.152780280335634
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.5529 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4307 %
Double Excitation Contribution : 2.5693 %
||T1||/||T2|| : 6.1580
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 6 | | -0.694387 |
| 7 2 | 1 1 | 3 | | 0.694387 |
+-----------------------------------------------------------------------------+
| 7 3 3 2 | 3 2 1 1 | 18 4 | 87 | 0.036423 |
| 1 3 5 2 | 2 2 1 1 | 20 4 | 89 | -0.034150 |
| 7 2 3 3 | 1 1 1 1 | 16 5 | 108 | 0.034150 |
| 7 2 3 3 | 3 1 1 1 | 18 5 | 110 | -0.036423 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9845
Printed all single excitations greater than 0.197414
Printed all double excitations greater than 0.032058
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.1435 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9646 %
Double Excitation Contribution : 4.0354 %
||T1||/||T2|| : 4.8766
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 6 | | 0.689440 |
| 7 2 | 1 1 | 3 | | 0.689440 |
+-----------------------------------------------------------------------------+
| 1 3 5 2 | 2 2 1 1 | 20 4 | 89 | 0.042587 |
| 7 2 3 3 | 1 1 1 1 | 16 5 | 108 | 0.042587 |
| 6 3 1 1 | 2 2 2 2 | 5 4 | 211 | 0.045334 |
| 5 3 2 1 | 5 1 1 1 | 11 1 | 172 | 0.061463 |
| 7 2 1 1 | 2 2 2 2 | 5 4 | 406 | 0.045334 |
| 5 2 3 1 | 4 1 1 1 | 11 1 | 367 | 0.061463 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9828
Printed all single excitations greater than 0.195923
Printed all double excitations greater than 0.040176
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.8297 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.5566 %
Double Excitation Contribution : 99.4434 %
||T1||/||T2|| : 0.0748
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 6 | | 0.020951 |
| 7 2 | 1 1 | 3 | | 0.020955 |
| 8 1 | 1 2 | 2 | | 0.066976 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 2 2 2 2 | 5 4 | 211 | -0.651460 |
| 7 2 1 1 | 2 2 2 2 | 5 4 | 406 | -0.651309 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9241
Printed all single excitations greater than 0.014921
Printed all double excitations greater than 0.199443
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 1471
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 0.1483891082 4.0378730357
2 0.1862412025 5.0678809170
3 0.7316326428 19.9087369435
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -108.953616062883825
@@ 8 2 -108.915763968576059
@@ 8 3 -108.370372528287689
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0379 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4295 %
Double Excitation Contribution (+/-): 0.0751 % / 0.4954 %
||T1||/||T2|| : 13.2017
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 6 | | 0.700577 |
| 7 2 | 1 1 | 3 | | 0.700577 |
+-----------------------------------------------------------------------------+
| 1 3 5 2 | 2 2 1 1 | 20 4 | (-) 89 | 0.015923 |
| 7 2 3 3 | 1 1 1 1 | 16 5 | (-) 108 | 0.015923 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9910
Printed all single excitations greater than 0.199429
Printed all double excitations greater than 0.015106
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.0679 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0249 %
Double Excitation Contribution (+/-): 0.0914 % / 0.8837 %
||T1||/||T2|| : 10.0776
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 6 | | -0.700019 |
| 7 2 | 1 1 | 3 | | 0.700018 |
+-----------------------------------------------------------------------------+
| 1 3 5 2 | 2 2 1 1 | 20 4 | (-) 89 | -0.019810 |
| 7 2 3 3 | 1 1 1 1 | 16 5 | (-) 108 | 0.019809 |
| 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 211 | 0.022303 |
| 5 3 2 1 | 5 1 1 1 | 11 1 | (-) 172 | 0.030517 |
| 7 2 1 1 | 2 2 2 2 | 5 4 | (-) 406 | -0.022303 |
| 5 2 3 1 | 4 1 1 1 | 11 1 | (-) 367 | -0.030517 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9918
Printed all single excitations greater than 0.199023
Printed all double excitations greater than 0.019749
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.9087 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.4582 %
Double Excitation Contribution (+/-): 0.3861 % / 98.1557 %
||T1||/||T2|| : 0.1216
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 5 | 1 1 | 9 | | 0.044820 |
| 8 1 | 1 2 | 2 | | -0.110747 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 211 | -0.688883 |
| 7 2 1 1 | 2 2 2 2 | 5 4 | (-) 406 | -0.688884 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9815
Printed all single excitations greater than 0.024151
Printed all double excitations greater than 0.198536
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 20
Number of t2 amplitudes : 981
Total number of amplitudes in ccsd : 1001
Iter. 1: Coupled cluster RSTAR energy : -109.1020051710783605
Iter. 1: Coupled cluster CC3 energy : -109.1440975031273126
Iter. 2: Coupled cluster CC3 energy : -109.1325085696433916
Iter. 3: Coupled cluster CC3 energy : -109.1339767935028817
Iter. 4: Coupled cluster CC3 energy : -109.1345455425861815
Iter. 5: Coupled cluster CC3 energy : -109.1348063628132508
Iter. 6: Coupled cluster CC3 energy : -109.1349487532047249
Iter. 7: Coupled cluster CC3 energy : -109.1350065267483700
Iter. 8: Coupled cluster CC3 energy : -109.1350130693153488
Iter. 9: Coupled cluster CC3 energy : -109.1350134049882428
Iter. 10: Coupled cluster CC3 energy : -109.1350132709812044
Iter. 11: Coupled cluster CC3 energy : -109.1350134802071352
Iter. 12: Coupled cluster CC3 energy : -109.1350134796667390
CC3 energy converged to within 0.10D-07 is -109.135013479667
Final 2-norm of the CC vector function: 3.85446248D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -108.6938446823
Total RSTAR energy: -109.1020051711
Total CC3 energy: -109.1350134797
+--------------------------------------------+
! 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: 1001
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= 0.474915
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2726278913 7.4185822963
2 0.3490534111 9.4982264783
3 0.4094231804 11.1409714664
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.862385588373684
@@ 1 2 -108.785960068601710
@@ 1 3 -108.725590299264496
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.4186 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3985 %
Double Excitation Contribution : 99.6015 %
||T1||/||T2|| : 0.0633
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 | | -0.040736 |
| 3 3 | 1 1 | 13 | | -0.040736 |
| 5 5 | 1 1 | 15 | | 0.014863 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 13 13 | 511 | -0.393938 |
| 7 7 3 3 | 1 1 1 1 | 16 16 | 556 | -0.393938 |
| 6 7 3 2 | 1 1 1 1 | 6 3 | 954 | -0.768218 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9508
Printed all single excitations greater than 0.012626
Printed all double excitations greater than 0.199601
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.4982 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution : 100.0000 %
||T1||/||T2|| : 0.0000
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 13 13 | 511 | -0.284991 |
| 7 6 3 2 | 1 1 1 1 | 16 13 | 553 | 0.569982 |
| 7 7 3 3 | 1 1 1 1 | 16 16 | 556 | -0.284990 |
| 7 7 2 2 | 1 1 1 1 | 3 3 | 942 | 0.284991 |
| 6 7 3 2 | 1 1 1 1 | 6 3 | 954 | 0.569982 |
| 6 6 3 3 | 1 1 1 1 | 6 6 | 957 | 0.284991 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9872
Printed all single excitations greater than 0.010000
Printed all double excitations greater than 0.200000
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.1410 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1059 %
Double Excitation Contribution : 99.8941 %
||T1||/||T2|| : 0.0326
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 3 2 | 8 | | -0.008573 |
| 2 2 | 1 1 | 11 | | 0.020781 |
| 2 2 | 2 1 | 12 | | -0.007146 |
| 3 3 | 1 1 | 13 | | -0.020781 |
| 3 3 | 2 1 | 14 | | 0.007146 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 13 13 | 511 | 0.223335 |
| 7 7 3 3 | 1 1 1 1 | 16 16 | 556 | -0.223335 |
| 7 7 2 2 | 1 1 1 1 | 3 3 | 942 | -0.625883 |
| 6 6 3 3 | 1 1 1 1 | 6 6 | 957 | 0.625883 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9403
Printed all single excitations greater than 0.006509
Printed all double excitations greater than 0.199894
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= 0.409423
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.274338 7.465124
2 0.350574 9.539599
3 0.411679 11.202364
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= 0.411679
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.274282 7.463588
2 0.350522 9.538202
3 0.411605 11.200343
Converged root to diff. 0.000074 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -108.723408447213941
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.4636 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.4030 %
Double Excitation Contribution : 99.5970 %
||T1||/||T2|| : 0.0636
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 | | -0.040930 |
| 3 3 | 1 1 | 13 | | -0.040930 |
| 5 5 | 1 1 | 15 | | 0.015280 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 13 13 | 511 | -0.393991 |
| 7 7 3 3 | 1 1 1 1 | 16 16 | 556 | -0.393991 |
| 6 7 3 2 | 1 1 1 1 | 6 3 | 954 | -0.768162 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9509
Printed all single excitations greater than 0.012697
Printed all double excitations greater than 0.199597
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.5382 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution : 100.0000 %
||T1||/||T2|| : 0.0000
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 13 13 | 511 | -0.284997 |
| 7 6 3 2 | 1 1 1 1 | 16 13 | 553 | 0.569982 |
| 7 7 3 3 | 1 1 1 1 | 16 16 | 556 | -0.284997 |
| 7 7 2 2 | 1 1 1 1 | 3 3 | 942 | 0.284993 |
| 6 7 3 2 | 1 1 1 1 | 6 3 | 954 | 0.569973 |
| 6 6 3 3 | 1 1 1 1 | 6 6 | 957 | 0.284993 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9872
Printed all single excitations greater than 0.010000
Printed all double excitations greater than 0.200000
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.2003 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1018 %
Double Excitation Contribution : 99.8982 %
||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 | |
+=============================================================================+
| 1 1 | 3 2 | 8 | | -0.008242 |
| 2 2 | 1 1 | 11 | | 0.020409 |
| 2 2 | 2 1 | 12 | | -0.006957 |
| 3 3 | 1 1 | 13 | | -0.020409 |
| 3 3 | 2 1 | 14 | | 0.006957 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 13 13 | 511 | 0.218697 |
| 7 7 3 3 | 1 1 1 1 | 16 16 | 556 | -0.218698 |
| 7 7 2 2 | 1 1 1 1 | 3 3 | 942 | -0.629829 |
| 6 6 3 3 | 1 1 1 1 | 6 6 | 957 | 0.629829 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9434
Printed all single excitations greater than 0.006380
Printed all double excitations greater than 0.199898
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= 0.350522
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.275820 7.505448
2 0.351886 9.575315
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= 0.351886
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.275787 7.504554
2 0.351856 9.574501
Converged root to diff. 0.000030 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -108.783157016850851
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.5046 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.4071 %
Double Excitation Contribution : 99.5929 %
||T1||/||T2|| : 0.0639
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 | | -0.041096 |
| 3 3 | 1 1 | 13 | | -0.041096 |
| 5 5 | 1 1 | 15 | | 0.015693 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 13 13 | 511 | -0.394038 |
| 7 7 3 3 | 1 1 1 1 | 16 16 | 556 | -0.394038 |
| 6 7 3 2 | 1 1 1 1 | 6 3 | 954 | -0.768111 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9509
Printed all single excitations greater than 0.012761
Printed all double excitations greater than 0.199592
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.5745 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution : 100.0000 %
||T1||/||T2|| : 0.0000
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 13 13 | 511 | -0.284999 |
| 7 6 3 2 | 1 1 1 1 | 16 13 | 553 | 0.569983 |
| 7 7 3 3 | 1 1 1 1 | 16 16 | 556 | -0.284999 |
| 7 7 2 2 | 1 1 1 1 | 3 3 | 942 | 0.284994 |
| 6 7 3 2 | 1 1 1 1 | 6 3 | 954 | 0.569974 |
| 6 6 3 3 | 1 1 1 1 | 6 6 | 957 | 0.284994 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9872
Printed all single excitations greater than 0.010000
Printed all double excitations greater than 0.200000
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.275787
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.277616 7.554316
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.277616
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.277579 7.553308
Converged root to diff. 0.000037 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -108.857434510806485
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.5533 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.4117 %
Double Excitation Contribution : 99.5883 %
||T1||/||T2|| : 0.0643
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 11 | | -0.041281 |
| 3 3 | 1 1 | 13 | | -0.041281 |
| 5 5 | 1 1 | 15 | | 0.016145 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 13 13 | 511 | -0.394098 |
| 7 7 3 3 | 1 1 1 1 | 16 16 | 556 | -0.394098 |
| 6 7 3 2 | 1 1 1 1 | 6 3 | 954 | -0.768047 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9509
Printed all single excitations greater than 0.012832
Printed all double excitations greater than 0.199588
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 1982
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= 0.529192
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2737691610 7.4496378242
2 0.4517167346 12.2918376199
3 0.4535192196 12.3408857301
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.861244318689202
@@ 1 2 -108.683296745042725
@@ 1 3 -108.681494260104941
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.4496 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0987 %
Double Excitation Contribution (+/-): 0.0451 % / 99.8562 %
||T1||/||T2|| : 0.0314
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 | | -0.021820 |
| 3 3 | 1 1 | 13 | | 0.021820 |
+-----------------------------------------------------------------------------+
| 6 7 3 2 | 1 1 1 1 | 6 3 | (-) 954 | -0.984907 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9854
Printed all single excitations greater than 0.006282
Printed all double excitations greater than 0.199901
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.2918 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.8513 %
Double Excitation Contribution (+/-): 10.8840 % / 87.2647 %
||T1||/||T2|| : 0.1373
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 | | 0.091057 |
| 2 2 | 2 1 | 12 | | -0.030518 |
| 3 3 | 1 1 | 13 | | -0.091057 |
| 3 3 | 2 1 | 14 | | 0.030518 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 2 | 13 7 | (+) 505 | -0.215778 |
| 7 5 3 1 | 1 1 1 2 | 16 7 | (+) 547 | 0.215778 |
| 7 6 3 2 | 1 1 1 1 | 16 13 | (-) 553 | 0.888651 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9494
Printed all single excitations greater than 0.027212
Printed all double excitations greater than 0.198140
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.3409 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.6575 %
Double Excitation Contribution (+/-): 80.4951 % / 16.8474 %
||T1||/||T2|| : 0.1652
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 | | 0.049197 |
| 3 3 | 1 1 | 13 | | 0.049197 |
| 5 5 | 1 1 | 15 | | 0.142199 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 2 | 13 7 | (+) 505 | -0.221636 |
| 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 505 | 0.270714 |
| 7 5 3 1 | 1 1 1 2 | 16 7 | (+) 547 | -0.221636 |
| 7 5 3 1 | 1 1 1 2 | 16 7 | (-) 547 | 0.270714 |
| 7 6 3 2 | 1 1 1 1 | 16 13 | (+) 553 | 0.831932 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9808
Printed all single excitations greater than 0.032604
Printed all double excitations greater than 0.197325
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= 0.453519
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.275755 7.503672
2 0.454310 12.362406
3 0.456318 12.417054
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= 0.456318
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.275683 7.501713
2 0.454217 12.359871
3 0.456218 12.414319
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= 0.456218
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.275685 7.501784
2 0.454220 12.359956
3 0.456221 12.414412
Converged root to diff. -0.000003 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -108.678792222152239
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.5018 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0988 %
Double Excitation Contribution (+/-): 0.0451 % / 99.8562 %
||T1||/||T2|| : 0.0314
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 | | -0.021833 |
| 3 3 | 1 1 | 13 | | 0.021833 |
+-----------------------------------------------------------------------------+
| 6 7 3 2 | 1 1 1 1 | 6 3 | (-) 954 | -0.984909 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9854
Printed all single excitations greater than 0.006286
Printed all double excitations greater than 0.199901
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.3600 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.9175 %
Double Excitation Contribution (+/-): 10.8586 % / 87.2239 %
||T1||/||T2|| : 0.1398
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 | | 0.092791 |
| 2 2 | 2 1 | 12 | | -0.030717 |
| 3 3 | 1 1 | 13 | | -0.092791 |
| 3 3 | 2 1 | 14 | | 0.030717 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 2 | 13 7 | (+) 505 | -0.215395 |
| 7 5 3 1 | 1 1 1 2 | 16 7 | (+) 547 | 0.215395 |
| 7 6 3 2 | 1 1 1 1 | 16 13 | (-) 553 | 0.888503 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9494
Printed all single excitations greater than 0.027695
Printed all double excitations greater than 0.198073
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.4144 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.7205 %
Double Excitation Contribution (+/-): 80.4584 % / 16.8212 %
||T1||/||T2|| : 0.1672
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 | | 0.050839 |
| 3 3 | 1 1 | 13 | | 0.050839 |
| 5 5 | 1 1 | 15 | | 0.143166 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 2 | 13 7 | (+) 505 | -0.221489 |
| 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 505 | 0.270554 |
| 7 5 3 1 | 1 1 1 2 | 16 7 | (+) 547 | -0.221489 |
| 7 5 3 1 | 1 1 1 2 | 16 7 | (-) 547 | 0.270554 |
| 7 6 3 2 | 1 1 1 1 | 16 13 | (+) 553 | 0.831826 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9809
Printed all single excitations greater than 0.032988
Printed all double excitations greater than 0.197261
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= 0.454220
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.275737 7.503181
2 0.454282 12.361650
Converged root to diff. -0.000062 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -108.680731204572766
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.5032 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0988 %
Double Excitation Contribution (+/-): 0.0451 % / 99.8561 %
||T1||/||T2|| : 0.0314
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 | | -0.021833 |
| 3 3 | 1 1 | 13 | | 0.021833 |
+-----------------------------------------------------------------------------+
| 6 7 3 2 | 1 1 1 1 | 6 3 | (-) 954 | -0.984909 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9854
Printed all single excitations greater than 0.006286
Printed all double excitations greater than 0.199901
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.3616 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.9175 %
Double Excitation Contribution (+/-): 10.8586 % / 87.2239 %
||T1||/||T2|| : 0.1398
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 | | 0.092791 |
| 2 2 | 2 1 | 12 | | -0.030717 |
| 3 3 | 1 1 | 13 | | -0.092791 |
| 3 3 | 2 1 | 14 | | 0.030717 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 2 | 13 7 | (+) 505 | -0.215395 |
| 7 5 3 1 | 1 1 1 2 | 16 7 | (+) 547 | 0.215395 |
| 7 6 3 2 | 1 1 1 1 | 16 13 | (-) 553 | 0.888504 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9494
Printed all single excitations greater than 0.027695
Printed all double excitations greater than 0.198073
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.275737
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.280045 7.620405
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.280045
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.279946 7.617720
Converged root to diff. 0.000099 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -108.855067411212801
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.6177 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0989 %
Double Excitation Contribution (+/-): 0.0450 % / 99.8561 %
||T1||/||T2|| : 0.0315
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 | | -0.021850 |
| 3 3 | 1 1 | 13 | | 0.021850 |
+-----------------------------------------------------------------------------+
| 6 7 3 2 | 1 1 1 1 | 6 3 | (-) 954 | -0.984916 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9854
Printed all single excitations greater than 0.006291
Printed all double excitations greater than 0.199901
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 844
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= 0.543676
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3320889505 9.0366000250
2 0.4002793411 10.8921549413
3 0.4457147201 12.1285144970
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.802924529129172
@@ 2 2 -108.734734138593637
@@ 2 3 -108.689298759554006
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.0366 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 15.1345 %
Double Excitation Contribution : 84.8655 %
||T1||/||T2|| : 0.4223
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 1 | 11 | | 0.381734 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.680148 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | 0.211966 |
| 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | 0.546863 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9759
Printed all single excitations greater than 0.077806
Printed all double excitations greater than 0.184245
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.8922 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0206 %
Double Excitation Contribution : 99.9794 %
||T1||/||T2|| : 0.0144
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 3 1 | 7 | | -0.010150 |
| 4 3 | 1 1 | 10 | | -0.010152 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | -0.493864 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | 0.493860 |
| 6 7 3 1 | 2 1 1 2 | 7 4 | 730 | 0.493862 |
| 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | 0.493861 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9878
Printed all single excitations greater than 0.002871
Printed all double excitations greater than 0.199979
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.1285 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 4.5668 %
Double Excitation Contribution : 95.4332 %
||T1||/||T2|| : 0.2188
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 1 | 11 | | 0.209180 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.375759 |
| 6 7 3 1 | 2 1 1 2 | 7 4 | 730 | 0.821620 |
| 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | -0.291014 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9720
Printed all single excitations greater than 0.042740
Printed all double excitations greater than 0.195380
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.445715
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.335752 9.136278
2 0.404028 10.994156
3 0.449395 12.228672
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.449395
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.335622 9.132739
2 0.403892 10.990471
3 0.449264 12.225085
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.449264
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.335627 9.132874
2 0.403897 10.990603
3 0.449268 12.225210
Converged root to diff. -0.000005 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -108.685745252191069
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.1329 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 15.7220 %
Double Excitation Contribution : 84.2780 %
||T1||/||T2|| : 0.4319
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 1 | 11 | | 0.389222 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.678345 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | 0.211129 |
| 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | 0.544245 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9759
Printed all single excitations greater than 0.079302
Printed all double excitations greater than 0.183606
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.9906 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0207 %
Double Excitation Contribution : 99.9793 %
||T1||/||T2|| : 0.0144
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 3 1 | 7 | | -0.010184 |
| 4 3 | 1 1 | 10 | | -0.010183 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | -0.493769 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | 0.493768 |
| 6 7 3 1 | 2 1 1 2 | 7 4 | 730 | 0.493769 |
| 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | 0.493768 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9876
Printed all single excitations greater than 0.002880
Printed all double excitations greater than 0.199979
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.2252 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 5.0176 %
Double Excitation Contribution : 94.9824 %
||T1||/||T2|| : 0.2298
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 1 | 11 | | 0.219584 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.368730 |
| 6 7 3 1 | 2 1 1 2 | 7 4 | 730 | 0.819868 |
| 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | -0.296328 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9717
Printed all single excitations greater than 0.044800
Printed all double excitations greater than 0.194918
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= 0.403897
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.337208 9.175902
2 0.405537 11.035225
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= 0.405537
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.337156 9.174479
2 0.405479 11.033636
Converged root to diff. 0.000058 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -108.729534799068958
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.1745 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 15.9728 %
Double Excitation Contribution : 84.0272 %
||T1||/||T2|| : 0.4360
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 1 | 11 | | 0.392374 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.677552 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | 0.210774 |
| 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | 0.543143 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9759
Printed all single excitations greater than 0.079932
Printed all double excitations greater than 0.183333
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.0336 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0208 %
Double Excitation Contribution : 99.9792 %
||T1||/||T2|| : 0.0144
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 3 1 | 7 | | -0.010202 |
| 4 3 | 1 1 | 10 | | -0.010202 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | -0.493728 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | 0.493728 |
| 6 7 3 1 | 2 1 1 2 | 7 4 | 730 | 0.493728 |
| 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | 0.493728 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9876
Printed all single excitations greater than 0.002885
Printed all double excitations greater than 0.199979
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.337156
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.339437 9.236559
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.339437
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.339363 9.234548
Converged root to diff. 0.000074 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -108.795650073033627
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.2345 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 16.3523 %
Double Excitation Contribution : 83.6477 %
||T1||/||T2|| : 0.4421
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 1 | 11 | | 0.397095 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.676428 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | 0.210276 |
| 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | 0.541361 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9760
Printed all single excitations greater than 0.080876
Printed all double excitations greater than 0.182918
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 1675
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= 0.460027
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3142203574 8.5503708714
2 0.3387744761 9.2185224300
3 0.3705871265 10.0841886837
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.820793122279881
@@ 2 2 -108.796239003554348
@@ 2 3 -108.764426353121650
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.5504 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 4.1831 %
Double Excitation Contribution (+/-): 9.5156 % / 86.3013 %
||T1||/||T2|| : 0.2089
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 3 | | 0.084101 |
| 6 5 | 1 1 | 11 | | -0.182112 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.601102 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | -0.300640 |
| 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | 0.674946 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9734
Printed all single excitations greater than 0.040905
Printed all double excitations greater than 0.195772
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.2185 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 53.2093 %
Double Excitation Contribution (+/-): 15.4586 % / 31.3320 %
||T1||/||T2|| : 1.0664
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 1 | 11 | | 0.724005 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.212103 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | -0.387498 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | -0.449172 |
| 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | -0.221599 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9850
Printed all single excitations greater than 0.145889
Printed all double excitations greater than 0.136807
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.0842 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1287 %
Double Excitation Contribution (+/-): 0.1085 % / 99.7628 %
||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 | |
+=============================================================================+
| 1 2 | 3 1 | 7 | | -0.025367 |
| 4 3 | 1 1 | 10 | | -0.025367 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.494061 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | 0.494056 |
| 6 7 3 1 | 2 1 1 2 | 7 4 | (-) 730 | -0.494060 |
| 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | -0.494051 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9888
Printed all single excitations greater than 0.007175
Printed all double excitations greater than 0.199871
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.370587
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.317614 8.642725
2 0.341932 9.304443
3 0.373993 10.176857
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.373993
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.317490 8.639352
2 0.341819 9.301375
3 0.373867 10.173440
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.373867
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.317495 8.639479
2 0.341821 9.301433
3 0.373872 10.173566
Converged root to diff. -0.000005 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -108.761141803385144
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.6395 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 4.1348 %
Double Excitation Contribution (+/-): 9.4546 % / 86.4106 %
||T1||/||T2|| : 0.2077
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 3 | | 0.084606 |
| 6 5 | 1 1 | 11 | | -0.180522 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.600879 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | -0.299687 |
| 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | 0.675950 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9734
Printed all single excitations greater than 0.040668
Printed all double excitations greater than 0.195822
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.3014 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 55.5006 %
Double Excitation Contribution (+/-): 14.5716 % / 29.9278 %
||T1||/||T2|| : 1.1168
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 1 | 11 | | 0.739428 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.215232 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | -0.376100 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | -0.438538 |
| 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | -0.208350 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9850
Printed all single excitations greater than 0.148997
Printed all double excitations greater than 0.133416
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.1736 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1298 %
Double Excitation Contribution (+/-): 0.1083 % / 99.7619 %
||T1||/||T2|| : 0.0361
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 3 1 | 7 | | -0.025479 |
| 4 3 | 1 1 | 10 | | -0.025479 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.494037 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | 0.494037 |
| 6 7 3 1 | 2 1 1 2 | 7 4 | (-) 730 | -0.494038 |
| 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | -0.494038 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9887
Printed all single excitations greater than 0.007207
Printed all double excitations greater than 0.199870
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= 0.341821
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.318655 8.671037
2 0.342877 9.330155
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= 0.342877
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.318617 8.669997
2 0.342860 9.329694
Converged root to diff. 0.000017 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -108.792153532261139
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.6700 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 4.1225 %
Double Excitation Contribution (+/-): 9.4272 % / 86.4503 %
||T1||/||T2|| : 0.2074
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 3 | | 0.084803 |
| 6 5 | 1 1 | 11 | | -0.180076 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.600767 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | -0.299254 |
| 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | 0.676336 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9734
Printed all single excitations greater than 0.040608
Printed all double excitations greater than 0.195834
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.3297 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 56.3008 %
Double Excitation Contribution (+/-): 14.2648 % / 29.4344 %
||T1||/||T2|| : 1.1351
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 1 | 11 | | 0.744741 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.216045 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | -0.372078 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | -0.434711 |
| 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | -0.203817 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9850
Printed all single excitations greater than 0.150068
Printed all double excitations greater than 0.132211
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.318617
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.319474 8.693340
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.319474
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.319444 8.692510
Converged root to diff. 0.000031 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -108.815569619685547
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.6925 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 4.1097 %
Double Excitation Contribution (+/-): 9.4299 % / 86.4604 %
||T1||/||T2|| : 0.2070
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 3 | | 0.084931 |
| 6 5 | 1 1 | 11 | | -0.179653 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.600774 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | -0.299307 |
| 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | 0.676400 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9734
Printed all single excitations greater than 0.040545
Printed all double excitations greater than 0.195847
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 844
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= 0.543676
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3320891378 9.0366051201
2 0.4002793788 10.8921559677
3 0.4457146503 12.1285125960
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.802924341887817
@@ 3 2 -108.734734100872714
@@ 3 3 -108.689298829414810
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.0366 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 15.1345 %
Double Excitation Contribution : 84.8655 %
||T1||/||T2|| : 0.4223
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 1 | 11 | | 0.381734 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.211966 |
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | 0.680148 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | 0.546862 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9759
Printed all single excitations greater than 0.077806
Printed all double excitations greater than 0.184245
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.8922 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0206 %
Double Excitation Contribution : 99.9794 %
||T1||/||T2|| : 0.0144
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 3 1 | 8 | | 0.010153 |
| 4 2 | 1 1 | 5 | | -0.010149 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.493866 |
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | -0.493855 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | 0.493862 |
| 6 5 3 2 | 2 3 1 1 | 7 9 | 775 | 0.493867 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9878
Printed all single excitations greater than 0.002871
Printed all double excitations greater than 0.199979
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.1285 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 4.5669 %
Double Excitation Contribution : 95.4331 %
||T1||/||T2|| : 0.2188
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 1 | 11 | | 0.209182 |
+-----------------------------------------------------------------------------+
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | 0.375761 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | -0.291013 |
| 6 5 3 2 | 2 3 1 1 | 7 9 | 775 | 0.821619 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9720
Printed all single excitations greater than 0.042741
Printed all double excitations greater than 0.195380
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.445715
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.335752 9.136278
2 0.404028 10.994156
3 0.449395 12.228672
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.449395
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.335622 9.132739
2 0.403892 10.990471
3 0.449264 12.225085
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.449264
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.335627 9.132874
2 0.403897 10.990603
3 0.449268 12.225210
Converged root to diff. -0.000005 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -108.685745250764370
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.1329 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 15.7220 %
Double Excitation Contribution : 84.2780 %
||T1||/||T2|| : 0.4319
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 1 | 11 | | 0.389222 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.211129 |
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | 0.678345 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | 0.544245 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9759
Printed all single excitations greater than 0.079302
Printed all double excitations greater than 0.183606
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.9906 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0207 %
Double Excitation Contribution : 99.9793 %
||T1||/||T2|| : 0.0144
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 3 1 | 8 | | 0.010183 |
| 4 2 | 1 1 | 5 | | -0.010184 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.493769 |
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | -0.493768 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | 0.493768 |
| 6 5 3 2 | 2 3 1 1 | 7 9 | 775 | 0.493768 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9876
Printed all single excitations greater than 0.002880
Printed all double excitations greater than 0.199979
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.2252 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 5.0176 %
Double Excitation Contribution : 94.9824 %
||T1||/||T2|| : 0.2298
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 1 | 11 | | 0.219584 |
+-----------------------------------------------------------------------------+
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | 0.368730 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | -0.296328 |
| 6 5 3 2 | 2 3 1 1 | 7 9 | 775 | 0.819868 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9717
Printed all single excitations greater than 0.044800
Printed all double excitations greater than 0.194918
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= 0.403897
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.337208 9.175902
2 0.405537 11.035225
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= 0.405537
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.337156 9.174479
2 0.405479 11.033636
Converged root to diff. 0.000058 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -108.729534798987459
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.1745 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 15.9728 %
Double Excitation Contribution : 84.0272 %
||T1||/||T2|| : 0.4360
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 1 | 11 | | 0.392374 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.210774 |
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | 0.677552 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | 0.543143 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9759
Printed all single excitations greater than 0.079932
Printed all double excitations greater than 0.183333
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.0336 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0208 %
Double Excitation Contribution : 99.9792 %
||T1||/||T2|| : 0.0144
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 3 1 | 8 | | 0.010202 |
| 4 2 | 1 1 | 5 | | -0.010202 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.493728 |
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | -0.493728 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | 0.493728 |
| 6 5 3 2 | 2 3 1 1 | 7 9 | 775 | 0.493728 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9876
Printed all single excitations greater than 0.002885
Printed all double excitations greater than 0.199979
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.337156
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.339437 9.236559
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.339437
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.339363 9.234548
Converged root to diff. 0.000074 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -108.795650073036114
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.2345 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 16.3523 %
Double Excitation Contribution : 83.6477 %
||T1||/||T2|| : 0.4421
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 1 | 11 | | 0.397095 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.210276 |
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | 0.676428 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | 0.541361 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9760
Printed all single excitations greater than 0.080876
Printed all double excitations greater than 0.182918
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 1675
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= 0.460028
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3142203812 8.5503715199
2 0.3387744250 9.2185210403
3 0.3705871238 10.0841886081
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.820793098448419
@@ 3 2 -108.796239054627364
@@ 3 3 -108.764426355899147
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.5504 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 4.1831 %
Double Excitation Contribution (+/-): 9.5156 % / 86.3013 %
||T1||/||T2|| : 0.2089
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 3 | | -0.084101 |
| 7 5 | 1 1 | 11 | | 0.182113 |
+-----------------------------------------------------------------------------+
| 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | 0.601101 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | -0.300639 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | -0.674947 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9734
Printed all single excitations greater than 0.040905
Printed all double excitations greater than 0.195772
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.2185 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 53.2094 %
Double Excitation Contribution (+/-): 15.4586 % / 31.3321 %
||T1||/||T2|| : 1.0664
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 1 | 11 | | 0.724005 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.449173 |
| 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | -0.212102 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | 0.387497 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | -0.221599 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9850
Printed all single excitations greater than 0.145889
Printed all double excitations greater than 0.136807
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.0842 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1287 %
Double Excitation Contribution (+/-): 0.1085 % / 99.7628 %
||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 | |
+=============================================================================+
| 1 3 | 3 1 | 8 | | -0.025367 |
| 4 2 | 1 1 | 5 | | 0.025367 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.494060 |
| 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | 0.494056 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | 0.494057 |
| 6 5 3 2 | 2 3 1 1 | 7 9 | (-) 775 | 0.494056 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9888
Printed all single excitations greater than 0.007175
Printed all double excitations greater than 0.199871
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.370587
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.317614 8.642725
2 0.341932 9.304443
3 0.373993 10.176857
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.373993
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.317490 8.639352
2 0.341819 9.301375
3 0.373867 10.173440
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.373867
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.317495 8.639479
2 0.341821 9.301433
3 0.373872 10.173566
Converged root to diff. -0.000005 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -108.761141805915273
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.6395 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 4.1348 %
Double Excitation Contribution (+/-): 9.4546 % / 86.4106 %
||T1||/||T2|| : 0.2077
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 3 | | -0.084606 |
| 7 5 | 1 1 | 11 | | 0.180522 |
+-----------------------------------------------------------------------------+
| 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | 0.600879 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | -0.299687 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | -0.675950 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9734
Printed all single excitations greater than 0.040668
Printed all double excitations greater than 0.195822
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.3014 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 55.5006 %
Double Excitation Contribution (+/-): 14.5716 % / 29.9278 %
||T1||/||T2|| : 1.1168
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 1 | 11 | | 0.739428 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.438538 |
| 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | -0.215232 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | 0.376100 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | -0.208350 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9850
Printed all single excitations greater than 0.148997
Printed all double excitations greater than 0.133416
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.1736 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1298 %
Double Excitation Contribution (+/-): 0.1083 % / 99.7619 %
||T1||/||T2|| : 0.0361
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 3 1 | 8 | | -0.025479 |
| 4 2 | 1 1 | 5 | | 0.025479 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.494038 |
| 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | 0.494038 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | 0.494038 |
| 6 5 3 2 | 2 3 1 1 | 7 9 | (-) 775 | 0.494037 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9887
Printed all single excitations greater than 0.007207
Printed all double excitations greater than 0.199870
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= 0.341821
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.318655 8.671037
2 0.342877 9.330155
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= 0.342877
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.318617 8.669997
2 0.342860 9.329694
Converged root to diff. 0.000017 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -108.792153532322104
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.6700 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 4.1225 %
Double Excitation Contribution (+/-): 9.4272 % / 86.4503 %
||T1||/||T2|| : 0.2074
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 3 | | -0.084803 |
| 7 5 | 1 1 | 11 | | 0.180076 |
+-----------------------------------------------------------------------------+
| 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | 0.600767 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | -0.299254 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | -0.676336 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9734
Printed all single excitations greater than 0.040608
Printed all double excitations greater than 0.195834
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.3297 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 56.3008 %
Double Excitation Contribution (+/-): 14.2648 % / 29.4344 %
||T1||/||T2|| : 1.1351
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 1 | 11 | | 0.744741 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.434711 |
| 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | -0.216045 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | 0.372078 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | -0.203817 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9850
Printed all single excitations greater than 0.150068
Printed all double excitations greater than 0.132211
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.318617
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.319474 8.693340
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.319474
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.319444 8.692510
Converged root to diff. 0.000031 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -108.815569619708484
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.6925 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 4.1097 %
Double Excitation Contribution (+/-): 9.4299 % / 86.4604 %
||T1||/||T2|| : 0.2070
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 3 | | -0.084931 |
| 7 5 | 1 1 | 11 | | 0.179653 |
+-----------------------------------------------------------------------------+
| 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | 0.600774 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | -0.299307 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | -0.676400 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9734
Printed all single excitations greater than 0.040545
Printed all double excitations greater than 0.195847
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 748
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= 0.483198
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3488568080 9.4928766368
2 0.4091285332 11.1329537091
3 0.4267038209 11.6112016139
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.786156671666262
@@ 4 2 -108.725884946432217
@@ 4 3 -108.708309658784287
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.4929 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution : 100.0000 %
||T1||/||T2|| : 0.0000
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
+-----------------------------------------------------------------------------+
| 7 5 2 1 | 3 1 1 2 | 5 7 | 593 | -0.495085 |
| 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | 0.495085 |
| 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | -0.495085 |
| 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | 0.495085 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9902
Printed all single excitations greater than 0.010000
Printed all double excitations greater than 0.200000
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.1330 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0544 %
Double Excitation Contribution : 99.9456 %
||T1||/||T2|| : 0.0233
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 | | 0.014889 |
| 2 3 | 2 1 | 6 | | -0.005125 |
| 3 2 | 1 1 | 3 | | 0.014889 |
| 3 2 | 2 1 | 4 | | -0.005125 |
| 4 1 | 1 2 | 2 | | 0.006164 |
+-----------------------------------------------------------------------------+
| 7 6 1 1 | 1 1 2 2 | 4 4 | 358 | -0.256728 |
| 7 5 2 1 | 3 1 1 2 | 5 7 | 593 | 0.607076 |
| 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | -0.287005 |
| 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | -0.287005 |
| 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | 0.607075 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9840
Printed all single excitations greater than 0.004665
Printed all double excitations greater than 0.199946
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.6112 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.9088 %
Double Excitation Contribution : 99.0912 %
||T1||/||T2|| : 0.0958
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 | | 0.064078 |
| 2 3 | 2 1 | 6 | | -0.020163 |
| 3 2 | 1 1 | 3 | | 0.064079 |
| 3 2 | 2 1 | 4 | | -0.020163 |
+-----------------------------------------------------------------------------+
| 7 6 1 1 | 1 1 2 2 | 4 4 | 358 | -0.334386 |
| 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | 0.612820 |
| 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | 0.612819 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9338
Printed all single excitations greater than 0.019066
Printed all double excitations greater than 0.199089
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= 0.426704
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.350178 9.528828
2 0.411098 11.186538
3 0.428201 11.651935
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= 0.428201
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.350144 9.527889
2 0.411047 11.185162
3 0.428162 11.650880
Converged root to diff. 0.000039 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -108.706851505596944
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.5279 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution : 100.0000 %
||T1||/||T2|| : 0.0000
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
+-----------------------------------------------------------------------------+
| 7 5 2 1 | 3 1 1 2 | 5 7 | 593 | -0.495085 |
| 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | 0.495085 |
| 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | -0.495085 |
| 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | 0.495085 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9902
Printed all single excitations greater than 0.010000
Printed all double excitations greater than 0.200000
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.1852 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0526 %
Double Excitation Contribution : 99.9474 %
||T1||/||T2|| : 0.0229
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 5 | | 0.014668 |
| 2 3 | 2 1 | 6 | | -0.005009 |
| 3 2 | 1 1 | 3 | | 0.014668 |
| 3 2 | 2 1 | 4 | | -0.005009 |
| 4 1 | 1 2 | 2 | | 0.005957 |
+-----------------------------------------------------------------------------+
| 7 6 1 1 | 1 1 2 2 | 4 4 | 358 | -0.247559 |
| 7 5 2 1 | 3 1 1 2 | 5 7 | 593 | 0.606624 |
| 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | -0.292196 |
| 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | -0.292196 |
| 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | 0.606624 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9841
Printed all single excitations greater than 0.004587
Printed all double excitations greater than 0.199947
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.6509 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.9337 %
Double Excitation Contribution : 99.0663 %
||T1||/||T2|| : 0.0971
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 | | 0.064986 |
| 2 3 | 2 1 | 6 | | -0.020352 |
| 3 2 | 1 1 | 3 | | 0.064986 |
| 3 2 | 2 1 | 4 | | -0.020352 |
+-----------------------------------------------------------------------------+
| 7 6 1 1 | 1 1 2 2 | 4 4 | 358 | -0.331636 |
| 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | 0.610957 |
| 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | 0.610956 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9305
Printed all single excitations greater than 0.019325
Printed all double excitations greater than 0.199064
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= 0.411047
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.350536 9.538559
2 0.411624 11.200870
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= 0.411624
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.350522 9.538201
2 0.411605 11.200349
Converged root to diff. 0.000019 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -108.723408226274884
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.5382 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution : 100.0000 %
||T1||/||T2|| : 0.0000
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
+-----------------------------------------------------------------------------+
| 7 5 2 1 | 3 1 1 2 | 5 7 | 593 | -0.495085 |
| 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | 0.495085 |
| 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | -0.495085 |
| 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | 0.495085 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9902
Printed all single excitations greater than 0.010000
Printed all double excitations greater than 0.200000
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.2003 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0528 %
Double Excitation Contribution : 99.9472 %
||T1||/||T2|| : 0.0230
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 5 | | 0.014702 |
| 2 3 | 2 1 | 6 | | -0.005011 |
| 3 2 | 1 1 | 3 | | 0.014702 |
| 3 2 | 2 1 | 4 | | -0.005011 |
| 4 1 | 1 2 | 2 | | 0.005901 |
+-----------------------------------------------------------------------------+
| 7 6 1 1 | 1 1 2 2 | 4 4 | 358 | -0.245277 |
| 7 5 2 1 | 3 1 1 2 | 5 7 | 593 | 0.606821 |
| 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | -0.292769 |
| 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | -0.292769 |
| 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | 0.606821 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9842
Printed all single excitations greater than 0.004593
Printed all double excitations greater than 0.199947
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.350522
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.351885 9.575282
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.351885
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.351855 9.574467
Converged root to diff. 0.000030 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -108.783158265468501
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.5745 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution : 100.0000 %
||T1||/||T2|| : 0.0000
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
+-----------------------------------------------------------------------------+
| 7 5 2 1 | 3 1 1 2 | 5 7 | 593 | -0.495085 |
| 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | 0.495086 |
| 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | -0.495086 |
| 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | 0.495086 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9902
Printed all single excitations greater than 0.010000
Printed all double excitations greater than 0.200000
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 1489
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= 0.500716
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2745286331 7.4703041113
2 0.3264297187 8.8826044929
3 0.4303232117 11.7096902493
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.860484846588463
@@ 4 2 -108.808583760975651
@@ 4 3 -108.704690267921080
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.4703 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0988 %
Double Excitation Contribution (+/-): 0.0451 % / 99.8562 %
||T1||/||T2|| : 0.0314
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 | | 0.021831 |
| 3 2 | 1 1 | 3 | | 0.021831 |
+-----------------------------------------------------------------------------+
| 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | 0.494509 |
| 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | -0.490395 |
| 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | -0.490395 |
| 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | 0.494509 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9854
Printed all single excitations greater than 0.006285
Printed all double excitations greater than 0.199901
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.8826 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2737 %
Double Excitation Contribution (+/-): 0.1463 % / 99.5800 %
||T1||/||T2|| : 0.0524
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 | | 0.036337 |
| 3 2 | 1 1 | 3 | | -0.036337 |
+-----------------------------------------------------------------------------+
| 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | -0.505593 |
| 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | 0.470905 |
| 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | -0.470905 |
| 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | 0.505593 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9785
Printed all single excitations greater than 0.010464
Printed all double excitations greater than 0.199726
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.7097 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.9796 %
Double Excitation Contribution (+/-): 3.6657 % / 95.3547 %
||T1||/||T2|| : 0.0995
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 | | -0.065801 |
| 2 3 | 2 1 | 6 | | 0.023838 |
| 3 2 | 1 1 | 3 | | 0.065801 |
| 3 2 | 2 1 | 4 | | -0.023838 |
+-----------------------------------------------------------------------------+
| 7 6 1 1 | 1 1 2 2 | 4 4 | (-) 358 | 0.760394 |
| 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | -0.220594 |
| 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | -0.328429 |
| 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | 0.328429 |
| 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | 0.220594 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9492
Printed all single excitations greater than 0.019795
Printed all double excitations greater than 0.199018
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= 0.430323
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.276343 7.519681
2 0.328674 8.943669
3 0.433094 11.785099
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= 0.433094
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.276273 7.517773
2 0.328589 8.941353
3 0.432989 11.782225
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= 0.432989
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.276276 7.517846
2 0.328592 8.941442
3 0.432993 11.782331
Converged root to diff. -0.000004 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -108.702020751747781
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.5178 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0987 %
Double Excitation Contribution (+/-): 0.0451 % / 99.8562 %
||T1||/||T2|| : 0.0314
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 | | 0.021824 |
| 3 2 | 1 1 | 3 | | 0.021824 |
+-----------------------------------------------------------------------------+
| 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | 0.494451 |
| 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | -0.490459 |
| 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | -0.490459 |
| 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | 0.494451 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9854
Printed all single excitations greater than 0.006284
Printed all double excitations greater than 0.199901
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.9414 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2760 %
Double Excitation Contribution (+/-): 0.1437 % / 99.5803 %
||T1||/||T2|| : 0.0526
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 | | 0.036482 |
| 3 2 | 1 1 | 3 | | -0.036482 |
+-----------------------------------------------------------------------------+
| 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | -0.504895 |
| 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | 0.472083 |
| 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | -0.472083 |
| 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | 0.504895 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9789
Printed all single excitations greater than 0.010507
Printed all double excitations greater than 0.199724
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.7823 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.0477 %
Double Excitation Contribution (+/-): 3.8139 % / 95.1383 %
||T1||/||T2|| : 0.1029
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 | | -0.068128 |
| 2 3 | 2 1 | 6 | | 0.024437 |
| 3 2 | 1 1 | 3 | | 0.068128 |
| 3 2 | 2 1 | 4 | | -0.024437 |
+-----------------------------------------------------------------------------+
| 7 6 1 1 | 1 1 2 2 | 4 4 | (-) 358 | 0.750267 |
| 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | -0.229199 |
| 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | -0.331996 |
| 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | 0.331996 |
| 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | 0.229199 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9481
Printed all single excitations greater than 0.020472
Printed all double excitations greater than 0.198950
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= 0.328592
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.278820 7.587089
2 0.331697 9.025938
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= 0.331697
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.278747 7.585088
2 0.331609 9.023531
Converged root to diff. 0.000088 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -108.803404805870969
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.5851 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0988 %
Double Excitation Contribution (+/-): 0.0450 % / 99.8562 %
||T1||/||T2|| : 0.0314
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 | | 0.021834 |
| 3 2 | 1 1 | 3 | | 0.021834 |
+-----------------------------------------------------------------------------+
| 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | 0.494336 |
| 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | -0.490578 |
| 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | -0.490578 |
| 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | 0.494336 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9854
Printed all single excitations greater than 0.006287
Printed all double excitations greater than 0.199901
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.0235 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2796 %
Double Excitation Contribution (+/-): 0.1405 % / 99.5800 %
||T1||/||T2|| : 0.0530
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 5 | | 0.036712 |
| 3 2 | 1 1 | 3 | | -0.036712 |
+-----------------------------------------------------------------------------+
| 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | -0.503867 |
| 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | 0.473718 |
| 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | -0.473718 |
| 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | 0.503867 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9794
Printed all single excitations greater than 0.010575
Printed all double excitations greater than 0.199720
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.278747
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.279976 7.618539
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.279976
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.279948 7.617772
Converged root to diff. 0.000028 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -108.855065487515390
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.6178 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0990 %
Double Excitation Contribution (+/-): 0.0450 % / 99.8560 %
||T1||/||T2|| : 0.0315
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 | | 0.021853 |
| 3 2 | 1 1 | 3 | | 0.021853 |
+-----------------------------------------------------------------------------+
| 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | 0.494231 |
| 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | -0.490685 |
| 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | -0.490685 |
| 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | 0.494231 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9854
Printed all single excitations greater than 0.006292
Printed all double excitations greater than 0.199901
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 936
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= 0.662668
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1890823039 5.1451912190
2 0.2686910141 7.3114544175
3 0.5751304714 15.6500962270
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -108.945931175755462
@@ 5 2 -108.866322465602764
@@ 5 3 -108.559883008306244
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.1452 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4487 %
Double Excitation Contribution : 3.5513 %
||T1||/||T2|| : 5.2114
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 13 | | 0.692701 |
| 7 3 | 1 1 | 16 | | -0.692701 |
+-----------------------------------------------------------------------------+
| 7 2 3 2 | 3 2 1 1 | 18 12 | 271 | -0.040414 |
| 1 2 5 2 | 3 1 1 1 | 21 11 | 251 | 0.039180 |
| 6 3 2 3 | 2 2 1 1 | 14 14 | 313 | -0.039180 |
| 5 5 1 5 | 5 1 2 1 | 11 15 | 333 | 0.040414 |
| 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | 0.053292 |
| 5 2 2 1 | 5 1 1 1 | 11 1 | 471 | 0.070306 |
| 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | -0.053292 |
| 5 3 3 1 | 4 1 1 1 | 11 1 | 666 | -0.070306 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9907
Printed all single excitations greater than 0.196417
Printed all double excitations greater than 0.037690
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.3115 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9460 %
Double Excitation Contribution : 3.0540 %
||T1||/||T2|| : 5.6342
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 | | 0.393570 |
| 6 2 | 1 1 | 13 | | -0.628724 |
| 7 3 | 1 1 | 16 | | -0.628724 |
+-----------------------------------------------------------------------------+
| 1 1 5 1 | 2 1 1 2 | 20 6 | 135 | 0.038398 |
| 5 2 1 2 | 2 2 1 1 | 2 12 | 255 | 0.042938 |
| 7 3 3 3 | 1 2 1 1 | 16 14 | 315 | 0.042938 |
| 5 2 2 1 | 5 1 1 1 | 11 1 | 471 | -0.063296 |
| 5 3 3 1 | 4 1 1 1 | 11 1 | 666 | -0.063296 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9791
Printed all single excitations greater than 0.196922
Printed all double excitations greater than 0.034951
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.6501 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0951 %
Double Excitation Contribution : 8.9049 %
||T1||/||T2|| : 3.1984
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 | | 0.863348 |
| 6 2 | 1 1 | 13 | | 0.233636 |
| 7 3 | 1 1 | 16 | | 0.233636 |
+-----------------------------------------------------------------------------+
| 1 1 5 1 | 2 1 1 2 | 20 6 | 135 | 0.115574 |
| 5 2 1 2 | 2 2 1 1 | 2 12 | 255 | 0.100842 |
| 7 3 3 3 | 1 2 1 1 | 16 14 | 315 | 0.100842 |
| 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | 0.061881 |
| 2 1 5 2 | 1 2 1 1 | 14 6 | 549 | 0.095605 |
| 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | 0.061881 |
| 5 1 3 3 | 5 2 1 1 | 12 7 | 757 | 0.095605 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9561
Printed all single excitations greater than 0.190888
Printed all double excitations greater than 0.059682
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= 0.575130
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.192929 5.249864
2 0.280283 7.626897
3 0.580071 15.784547
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= 0.580071
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.192729 5.244424
2 0.279692 7.610803
3 0.579807 15.777340
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= 0.579807
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.192740 5.244709
2 0.279721 7.611605
3 0.579820 15.777697
Converged root to diff. -0.000013 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 3 -108.555193767358460
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.2447 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4268 %
Double Excitation Contribution : 3.5732 %
||T1||/||T2|| : 5.1948
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 13 | | 0.692566 |
| 7 3 | 1 1 | 16 | | -0.692566 |
+-----------------------------------------------------------------------------+
| 7 2 3 2 | 3 2 1 1 | 18 12 | 271 | -0.040436 |
| 1 2 5 2 | 3 1 1 1 | 21 11 | 251 | 0.041019 |
| 6 3 2 3 | 2 2 1 1 | 14 14 | 313 | -0.041019 |
| 5 5 1 5 | 5 1 2 1 | 11 15 | 333 | 0.040436 |
| 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | 0.052957 |
| 5 2 2 1 | 5 1 1 1 | 11 1 | 471 | 0.070013 |
| 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | -0.052957 |
| 5 3 3 1 | 4 1 1 1 | 11 1 | 666 | -0.070013 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9906
Printed all single excitations greater than 0.196394
Printed all double excitations greater than 0.037806
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.6116 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8825 %
Double Excitation Contribution : 3.1175 %
||T1||/||T2|| : 5.5747
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 2 | 7 | | 0.414325 |
| 6 2 | 1 1 | 13 | | -0.621764 |
| 7 3 | 1 1 | 16 | | -0.621764 |
+-----------------------------------------------------------------------------+
| 1 1 5 1 | 2 1 1 2 | 20 6 | 135 | 0.040341 |
| 5 2 1 2 | 2 2 1 1 | 2 12 | 255 | 0.043688 |
| 7 3 3 3 | 1 2 1 1 | 16 14 | 315 | 0.043688 |
| 5 2 2 1 | 5 1 1 1 | 11 1 | 471 | -0.063106 |
| 5 3 3 1 | 4 1 1 1 | 11 1 | 666 | -0.063106 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9789
Printed all single excitations greater than 0.196858
Printed all double excitations greater than 0.035313
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.7777 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0834 %
Double Excitation Contribution : 8.9166 %
||T1||/||T2|| : 3.1961
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 2 | 7 | | 0.856157 |
| 6 2 | 1 1 | 13 | | 0.243821 |
| 7 3 | 1 1 | 16 | | 0.243821 |
+-----------------------------------------------------------------------------+
| 1 1 5 1 | 2 1 1 2 | 20 6 | 135 | 0.115017 |
| 5 2 1 2 | 2 2 1 1 | 2 12 | 255 | 0.101084 |
| 7 3 3 3 | 1 2 1 1 | 16 14 | 315 | 0.101084 |
| 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | 0.062699 |
| 2 1 5 2 | 1 2 1 1 | 14 6 | 549 | 0.096190 |
| 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | 0.062699 |
| 5 1 3 3 | 5 2 1 1 | 12 7 | 757 | 0.096190 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9550
Printed all single excitations greater than 0.190875
Printed all double excitations greater than 0.059721
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= 0.279721
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.202723 5.516377
2 0.306287 8.334487
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= 0.306287
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.201994 5.496527
2 0.304515 8.286275
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= 0.304515
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.202041 5.497822
2 0.304636 8.289575
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= 0.304636
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.202038 5.497733
2 0.304629 8.289374
Converged root to diff. 0.000007 for root 2 in 5 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 2 -108.830384579554732
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.4977 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3739 %
Double Excitation Contribution : 3.6261 %
||T1||/||T2|| : 5.1554
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 13 | | 0.692224 |
| 7 3 | 1 1 | 16 | | -0.692224 |
+-----------------------------------------------------------------------------+
| 7 2 3 2 | 3 2 1 1 | 18 12 | 271 | -0.040450 |
| 1 2 5 2 | 3 1 1 1 | 21 11 | 251 | 0.045502 |
| 6 3 2 3 | 2 2 1 1 | 14 14 | 313 | -0.045502 |
| 5 5 1 5 | 5 1 2 1 | 11 15 | 333 | 0.040450 |
| 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | 0.051998 |
| 5 2 2 1 | 5 1 1 1 | 11 1 | 471 | 0.069158 |
| 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | -0.051998 |
| 5 3 3 1 | 4 1 1 1 | 11 1 | 666 | -0.069158 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9903
Printed all single excitations greater than 0.196340
Printed all double excitations greater than 0.038085
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.2894 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7140 %
Double Excitation Contribution : 3.2860 %
||T1||/||T2|| : 5.4252
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 | | 0.465144 |
| 6 2 | 1 1 | 13 | | -0.602879 |
| 7 3 | 1 1 | 16 | | -0.602879 |
+-----------------------------------------------------------------------------+
| 1 1 5 1 | 2 1 1 2 | 20 6 | 135 | 0.045009 |
| 5 2 1 2 | 2 2 1 1 | 2 12 | 255 | 0.045495 |
| 7 3 3 3 | 1 2 1 1 | 16 14 | 315 | 0.045495 |
| 5 2 2 1 | 5 1 1 1 | 11 1 | 471 | -0.062223 |
| 5 3 3 1 | 4 1 1 1 | 11 1 | 666 | -0.062223 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9784
Printed all single excitations greater than 0.196687
Printed all double excitations greater than 0.036254
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.202038
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.204726 5.570878
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.204726
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.204662 5.569142
Converged root to diff. 0.000064 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 1 -108.930351276805794
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.5691 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3597 %
Double Excitation Contribution : 3.6403 %
||T1||/||T2|| : 5.1449
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 13 | | 0.692126 |
| 7 3 | 1 1 | 16 | | -0.692126 |
+-----------------------------------------------------------------------------+
| 7 2 3 2 | 3 2 1 1 | 18 12 | 271 | -0.040437 |
| 1 2 5 2 | 3 1 1 1 | 21 11 | 251 | 0.046772 |
| 6 3 2 3 | 2 2 1 1 | 14 14 | 313 | -0.046772 |
| 5 5 1 5 | 5 1 2 1 | 11 15 | 333 | 0.040437 |
| 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | 0.051684 |
| 5 2 2 1 | 5 1 1 1 | 11 1 | 471 | 0.068869 |
| 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | -0.051684 |
| 5 3 3 1 | 4 1 1 1 | 11 1 | 666 | -0.068869 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9902
Printed all single excitations greater than 0.196326
Printed all double excitations greater than 0.038159
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 1849
Converging for 3 roots.
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 5
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.403573
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0802643657 2.1841044941
2 0.1357027233 3.6926589421
3 0.3959601783 10.7746245437
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -109.054749113943629
@@ 5 2 -108.999310756363343
@@ 5 3 -108.739053301361508
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.1841 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4758 %
Double Excitation Contribution (+/-): 0.1285 % / 0.3957 %
||T1||/||T2|| : 13.7762
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 13 | | 0.698925 |
| 7 3 | 1 1 | 16 | | 0.698925 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | -0.016385 |
| 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | -0.016385 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9887
Printed all single excitations greater than 0.199475
Printed all double excitations greater than 0.014480
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 3.6927 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4635 %
Double Excitation Contribution (+/-): 0.0819 % / 0.4545 %
||T1||/||T2|| : 13.6163
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 13 | | -0.701827 |
| 7 3 | 1 1 | 16 | | 0.701827 |
+-----------------------------------------------------------------------------+
| 1 2 5 2 | 2 2 1 1 | 20 12 | (-) 273 | -0.015017 |
| 5 5 1 5 | 3 1 2 1 | 9 15 | (-) 331 | 0.015017 |
| 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | 0.016429 |
| 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | -0.016429 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9930
Printed all single excitations greater than 0.199463
Printed all double excitations greater than 0.014649
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.7746 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6031 %
Double Excitation Contribution (+/-): 0.1851 % / 1.2117 %
||T1||/||T2|| : 8.4017
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 | | 0.976097 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 2 2 1 1 | 2 12 | (-) 255 | 0.041949 |
| 7 3 3 3 | 1 2 1 1 | 16 14 | (-) 315 | 0.041949 |
| 6 2 1 1 | 2 2 2 2 | 5 4 | (-) 510 | -0.030883 |
| 7 3 1 1 | 2 2 2 2 | 5 4 | (-) 705 | -0.030883 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9789
Printed all single excitations greater than 0.198598
Printed all double excitations greater than 0.023638
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.395960
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.080315 2.185494
2 0.135865 3.697088
3 0.396025 10.776384
Converged root to diff. -0.000065 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 3 -108.738988633809768
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.1855 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4758 %
Double Excitation Contribution (+/-): 0.1285 % / 0.3957 %
||T1||/||T2|| : 13.7762
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 13 | | 0.698924 |
| 7 3 | 1 1 | 16 | | 0.698924 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | -0.016385 |
| 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | -0.016385 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9887
Printed all single excitations greater than 0.199475
Printed all double excitations greater than 0.014480
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 3.6971 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4635 %
Double Excitation Contribution (+/-): 0.0819 % / 0.4545 %
||T1||/||T2|| : 13.6163
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 13 | | -0.701827 |
| 7 3 | 1 1 | 16 | | 0.701827 |
+-----------------------------------------------------------------------------+
| 1 2 5 2 | 2 2 1 1 | 20 12 | (-) 273 | -0.015017 |
| 5 5 1 5 | 3 1 2 1 | 9 15 | (-) 331 | 0.015017 |
| 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | 0.016429 |
| 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | -0.016429 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9930
Printed all single excitations greater than 0.199463
Printed all double excitations greater than 0.014649
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.7764 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6034 %
Double Excitation Contribution (+/-): 0.1850 % / 1.2116 %
||T1||/||T2|| : 8.4027
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 | | 0.976093 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 2 2 1 1 | 2 12 | (-) 255 | 0.041954 |
| 7 3 3 3 | 1 2 1 1 | 16 14 | (-) 315 | 0.041954 |
| 6 2 1 1 | 2 2 2 2 | 5 4 | (-) 510 | -0.030881 |
| 7 3 1 1 | 2 2 2 2 | 5 4 | (-) 705 | -0.030881 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9789
Printed all single excitations greater than 0.198599
Printed all double excitations greater than 0.023635
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= 0.135865
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.081972 2.230562
2 0.140663 3.827626
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= 0.140663
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.081947 2.229899
2 0.140589 3.825621
Converged root to diff. 0.000074 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 2 -108.994424485439453
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.2299 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4792 %
Double Excitation Contribution (+/-): 0.1279 % / 0.3929 %
||T1||/||T2|| : 13.8213
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 13 | | 0.698774 |
| 7 3 | 1 1 | 16 | | 0.698774 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | -0.016194 |
| 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | -0.016194 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9885
Printed all single excitations greater than 0.199479
Printed all double excitations greater than 0.014433
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 3.8256 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4607 %
Double Excitation Contribution (+/-): 0.0807 % / 0.4586 %
||T1||/||T2|| : 13.5807
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 13 | | -0.701712 |
| 7 3 | 1 1 | 16 | | 0.701712 |
+-----------------------------------------------------------------------------+
| 1 2 5 2 | 2 2 1 1 | 20 12 | (-) 273 | -0.014958 |
| 5 5 1 5 | 3 1 2 1 | 9 15 | (-) 331 | 0.014958 |
| 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | 0.016320 |
| 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | -0.016320 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9929
Printed all single excitations greater than 0.199460
Printed all double excitations greater than 0.014687
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.081947
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.082267 2.238606
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.082267
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.082266 2.238564
Converged root to diff. 0.000002 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 1 -109.052747764688320
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.2386 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4799 %
Double Excitation Contribution (+/-): 0.1277 % / 0.3925 %
||T1||/||T2|| : 13.8298
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 13 | | 0.698752 |
| 7 3 | 1 1 | 16 | | 0.698752 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | -0.016170 |
| 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | -0.016170 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9884
Printed all single excitations greater than 0.199479
Printed all double excitations greater than 0.014424
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 836
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= 0.647313
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2019577697 5.4955504649
2 0.4386206744 11.9354756949
3 0.5804545709 15.7949723457
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -108.933055709988366
@@ 6 2 -108.696392805218068
@@ 6 3 -108.554558908746543
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.4956 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0460 %
Double Excitation Contribution : 5.9540 %
||T1||/||T2|| : 3.9744
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 2 | 4 | | 0.965788 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 2 2 1 2 | 20 4 | 89 | 0.082153 |
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.140501 |
| 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.080915 |
| 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | 0.061928 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9847
Printed all single excitations greater than 0.193955
Printed all double excitations greater than 0.048802
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.9355 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0689 %
Double Excitation Contribution : 4.9311 %
||T1||/||T2|| : 4.3909
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 7 | | 0.961435 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 5 1 2 1 | 11 1 | 11 | 0.049769 |
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.116186 |
| 2 1 5 1 | 2 5 1 1 | 15 5 | 374 | 0.050668 |
| 8 4 1 2 | 1 1 1 1 | 1 5 | 741 | 0.056192 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9727
Printed all single excitations greater than 0.195007
Printed all double excitations greater than 0.044412
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.7950 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 33.7214 %
Double Excitation Contribution : 66.2786 %
||T1||/||T2|| : 0.7133
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 7 | | -0.146044 |
| 6 1 | 1 1 | 1 | | 0.542237 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.611729 |
| 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.230326 |
| 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | 0.434691 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9652
Printed all single excitations greater than 0.116140
Printed all double excitations greater than 0.162823
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.580455
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.203442 5.535926
2 0.440445 11.985125
3 0.583580 15.880012
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.583580
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.203377 5.534165
2 0.440367 11.982983
3 0.583439 15.876174
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.583439
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.203380 5.534243
2 0.440370 11.983080
3 0.583446 15.876364
Converged root to diff. -0.000007 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 3 -108.551567834662407
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.5342 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0291 %
Double Excitation Contribution : 5.9709 %
||T1||/||T2|| : 3.9683
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 2 | 4 | | 0.965672 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 2 2 1 2 | 20 4 | 89 | 0.081890 |
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.141037 |
| 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.081287 |
| 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | 0.062010 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9847
Printed all single excitations greater than 0.193937
Printed all double excitations greater than 0.048871
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.9831 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1157 %
Double Excitation Contribution : 4.8843 %
||T1||/||T2|| : 4.4129
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 7 | | 0.961599 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 5 1 2 1 | 11 1 | 11 | 0.049595 |
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.114688 |
| 2 1 5 1 | 2 5 1 1 | 15 5 | 374 | 0.050188 |
| 8 4 1 2 | 1 1 1 1 | 1 5 | 741 | 0.056161 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9726
Printed all single excitations greater than 0.195055
Printed all double excitations greater than 0.044201
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.8764 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 34.2000 %
Double Excitation Contribution : 65.8000 %
||T1||/||T2|| : 0.7209
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 7 | | -0.144083 |
| 6 1 | 1 1 | 1 | | 0.546642 |
| 6 1 | 1 2 | 4 | | -0.117769 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.608959 |
| 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.227901 |
| 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | 0.434163 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9720
Printed all single excitations greater than 0.116962
Printed all double excitations greater than 0.162234
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= 0.440370
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.206103 5.608344
2 0.443759 12.075288
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= 0.443759
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.206047 5.606816
2 0.443685 12.073294
Converged root to diff. 0.000073 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 2 -108.691328075604261
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.6068 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0065 %
Double Excitation Contribution : 5.9935 %
||T1||/||T2|| : 3.9604
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 2 | 4 | | 0.965502 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 2 2 1 2 | 20 4 | 89 | 0.081362 |
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.141885 |
| 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.081829 |
| 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | 0.062138 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9846
Printed all single excitations greater than 0.193914
Printed all double excitations greater than 0.048963
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.0733 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2028 %
Double Excitation Contribution : 4.7972 %
||T1||/||T2|| : 4.4548
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 7 | | 0.961913 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 5 1 2 1 | 11 1 | 11 | 0.049270 |
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.111897 |
| 2 1 5 1 | 2 5 1 1 | 15 5 | 374 | 0.049285 |
| 8 4 1 2 | 1 1 1 1 | 1 5 | 741 | 0.055961 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9725
Printed all single excitations greater than 0.195144
Printed all double excitations greater than 0.043805
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.206047
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.209602 5.703574
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.209602
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.209558 5.702361
Converged root to diff. 0.000045 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 1 -108.925455547154073
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.7024 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9995 %
Double Excitation Contribution : 6.0005 %
||T1||/||T2|| : 3.9579
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 2 | 4 | | 0.965388 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 2 2 1 2 | 20 4 | 89 | 0.080587 |
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.142574 |
| 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.082242 |
| 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | 0.062185 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9846
Printed all single excitations greater than 0.193907
Printed all double excitations greater than 0.048992
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 1657
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= 0.647319
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1581223421 4.3027278033
2 0.3912151561 10.6455059207
3 0.5611109002 15.2686042907
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -108.976891137557104
@@ 6 2 -108.743798323591989
@@ 6 3 -108.573902579429756
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3027 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7814 %
Double Excitation Contribution (+/-): 0.2065 % / 1.0122 %
||T1||/||T2|| : 9.0033
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 2 | 4 | | 0.988332 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 2 2 1 2 | 20 4 | (+) 89 | 0.026858 |
| 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | 0.026002 |
| 1 1 5 2 | 3 3 1 1 | 21 7 | (-) 159 | 0.024006 |
| 1 1 5 2 | 4 5 1 1 | 22 9 | (-) 206 | 0.049753 |
| 7 1 2 3 | 2 4 1 1 | 4 9 | (-) 780 | -0.024459 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9909
Printed all single excitations greater than 0.198778
Printed all double excitations greater than 0.022078
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.6455 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9949 %
Double Excitation Contribution (+/-): 0.0929 % / 0.9122 %
||T1||/||T2|| : 9.9243
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 7 | | 0.978886 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 5 1 2 1 | 11 1 | (-) 11 | -0.023839 |
| 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | -0.041097 |
| 2 1 5 1 | 2 1 1 1 | 15 1 | (-) 314 | 0.021479 |
| 2 1 5 1 | 2 5 1 1 | 15 5 | (-) 374 | 0.023725 |
| 8 4 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.029306 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9810
Printed all single excitations greater than 0.198992
Printed all double excitations greater than 0.020051
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.2686 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 14.6851 %
Double Excitation Contribution (+/-): 12.9560 % / 72.3589 %
||T1||/||T2|| : 0.4149
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 1 | 14 | | -0.097007 |
| 6 1 | 1 1 | 1 | | 0.359739 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | -0.572100 |
| 7 1 2 3 | 2 4 1 1 | 4 9 | (+) 780 | -0.344009 |
| 7 1 2 3 | 2 4 1 1 | 4 9 | (-) 780 | -0.589209 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9652
Printed all single excitations greater than 0.076642
Printed all double excitations greater than 0.184732
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= 0.561111
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.159933 4.351992
2 0.393183 10.699057
3 0.565618 15.391246
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= 0.565618
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.159849 4.349704
2 0.393091 10.696555
3 0.565399 15.385287
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= 0.565399
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.159853 4.349817
2 0.393096 10.696676
3 0.565410 15.385576
Converged root to diff. -0.000011 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 3 -108.569603931919843
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3498 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7793 %
Double Excitation Contribution (+/-): 0.2053 % / 1.0154 %
||T1||/||T2|| : 8.9955
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 2 | 4 | | 0.988253 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 2 2 1 2 | 20 4 | (+) 89 | 0.026672 |
| 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | 0.026563 |
| 1 1 5 2 | 3 3 1 1 | 21 7 | (-) 159 | 0.024142 |
| 1 1 5 2 | 4 5 1 1 | 22 9 | (-) 206 | 0.049925 |
| 7 1 2 3 | 2 4 1 1 | 4 9 | (-) 780 | -0.024109 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9908
Printed all single excitations greater than 0.198776
Printed all double excitations greater than 0.022097
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.6967 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0038 %
Double Excitation Contribution (+/-): 0.0930 % / 0.9032 %
||T1||/||T2|| : 9.9692
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 7 | | 0.978791 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 5 1 2 1 | 11 1 | (-) 11 | -0.023686 |
| 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | -0.040517 |
| 2 1 5 1 | 2 1 1 1 | 15 1 | (-) 314 | 0.021323 |
| 2 1 5 1 | 2 5 1 1 | 15 5 | (-) 374 | 0.023479 |
| 8 4 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.029150 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9809
Printed all single excitations greater than 0.199001
Printed all double excitations greater than 0.019962
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.3856 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 15.7360 %
Double Excitation Contribution (+/-): 12.5660 % / 71.6980 %
||T1||/||T2|| : 0.4321
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 1 | 14 | | -0.097166 |
| 6 1 | 1 1 | 1 | | 0.374544 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | -0.565215 |
| 7 1 2 3 | 2 4 1 1 | 4 9 | (+) 780 | -0.338812 |
| 7 1 2 3 | 2 4 1 1 | 4 9 | (-) 780 | -0.591342 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9663
Printed all single excitations greater than 0.079337
Printed all double excitations greater than 0.183591
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= 0.393096
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.162837 4.431031
2 0.396420 10.787129
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= 0.396420
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.162789 4.429718
2 0.396366 10.785657
Converged root to diff. 0.000054 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 2 -108.738647861295036
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4297 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7777 %
Double Excitation Contribution (+/-): 0.2030 % / 1.0193 %
||T1||/||T2|| : 8.9897
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 2 | 4 | | 0.988127 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 2 2 1 2 | 20 4 | (+) 89 | 0.026324 |
| 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | 0.027419 |
| 1 1 5 2 | 3 3 1 1 | 21 7 | (-) 159 | 0.024333 |
| 1 1 5 2 | 4 5 1 1 | 22 9 | (-) 206 | 0.050152 |
| 7 1 2 3 | 2 4 1 1 | 4 9 | (-) 780 | -0.023549 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9907
Printed all single excitations greater than 0.198774
Printed all double excitations greater than 0.022111
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.7857 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0203 %
Double Excitation Contribution (+/-): 0.0930 % / 0.8867 %
||T1||/||T2|| : 10.0534
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 7 | | 0.978631 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 5 1 2 1 | 11 1 | (-) 11 | -0.023426 |
| 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | -0.039467 |
| 2 1 5 1 | 2 1 1 1 | 15 1 | (-) 314 | 0.021061 |
| 2 1 5 1 | 2 5 1 1 | 15 5 | (-) 374 | 0.023064 |
| 8 4 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.028692 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9806
Printed all single excitations greater than 0.199018
Printed all double excitations greater than 0.019796
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.162789
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.165909 4.514607
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.165909
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.165875 4.513688
Converged root to diff. 0.000034 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 1 -108.969138489143958
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5137 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7798 %
Double Excitation Contribution (+/-): 0.2001 % / 1.0200 %
||T1||/||T2|| : 8.9976
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 2 | 4 | | 0.988006 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 2 2 1 2 | 20 4 | (+) 89 | 0.025962 |
| 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | 0.028164 |
| 1 1 5 2 | 3 3 1 1 | 21 7 | (-) 159 | 0.024484 |
| 1 1 5 2 | 4 5 1 1 | 22 9 | (-) 206 | 0.050242 |
| 7 1 2 3 | 2 4 1 1 | 4 9 | (-) 780 | -0.022925 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9906
Printed all single excitations greater than 0.198776
Printed all double excitations greater than 0.022092
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 836
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= 0.647313
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2019577697 5.4955504649
2 0.4386206744 11.9354756949
3 0.5804545709 15.7949723457
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -108.933055709988366
@@ 7 2 -108.696392805218053
@@ 7 3 -108.554558908746543
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.4956 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0460 %
Double Excitation Contribution : 5.9540 %
||T1||/||T2|| : 3.9744
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 2 | 4 | | 0.965788 |
+-----------------------------------------------------------------------------+
| 1 3 5 1 | 2 2 1 2 | 20 4 | 89 | 0.082153 |
| 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.080915 |
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.140501 |
| 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | 0.061928 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9847
Printed all single excitations greater than 0.193955
Printed all double excitations greater than 0.048802
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.9355 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0689 %
Double Excitation Contribution : 4.9311 %
||T1||/||T2|| : 4.3909
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 8 | | 0.961435 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 5 1 2 1 | 11 1 | 11 | 0.049769 |
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.116186 |
| 3 1 5 1 | 2 5 1 1 | 15 5 | 479 | 0.050668 |
| 7 1 2 2 | 2 5 1 1 | 4 9 | 780 | 0.056192 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9727
Printed all single excitations greater than 0.195007
Printed all double excitations greater than 0.044412
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.7950 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 33.7214 %
Double Excitation Contribution : 66.2786 %
||T1||/||T2|| : 0.7133
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 8 | | -0.146044 |
| 7 1 | 1 1 | 1 | | 0.542237 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.230326 |
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.611729 |
| 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | 0.434691 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9652
Printed all single excitations greater than 0.116140
Printed all double excitations greater than 0.162823
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.580455
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.203442 5.535926
2 0.440445 11.985125
3 0.583580 15.880012
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.583580
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.203377 5.534165
2 0.440367 11.982983
3 0.583439 15.876174
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.583439
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.203380 5.534243
2 0.440370 11.983080
3 0.583446 15.876364
Converged root to diff. -0.000007 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 3 -108.551567834662407
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.5342 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0291 %
Double Excitation Contribution : 5.9709 %
||T1||/||T2|| : 3.9683
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 2 | 4 | | 0.965672 |
+-----------------------------------------------------------------------------+
| 1 3 5 1 | 2 2 1 2 | 20 4 | 89 | 0.081890 |
| 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.081287 |
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.141037 |
| 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | 0.062010 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9847
Printed all single excitations greater than 0.193937
Printed all double excitations greater than 0.048871
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.9831 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1157 %
Double Excitation Contribution : 4.8843 %
||T1||/||T2|| : 4.4129
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 8 | | 0.961599 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 5 1 2 1 | 11 1 | 11 | 0.049595 |
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.114688 |
| 3 1 5 1 | 2 5 1 1 | 15 5 | 479 | 0.050188 |
| 7 1 2 2 | 2 5 1 1 | 4 9 | 780 | 0.056161 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9726
Printed all single excitations greater than 0.195055
Printed all double excitations greater than 0.044201
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.8764 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 34.2000 %
Double Excitation Contribution : 65.8000 %
||T1||/||T2|| : 0.7209
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 8 | | -0.144083 |
| 7 1 | 1 1 | 1 | | 0.546642 |
| 7 1 | 1 2 | 4 | | -0.117769 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.227901 |
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.608959 |
| 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | 0.434163 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9720
Printed all single excitations greater than 0.116962
Printed all double excitations greater than 0.162234
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= 0.440370
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.206103 5.608344
2 0.443759 12.075288
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= 0.443759
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.206047 5.606816
2 0.443685 12.073294
Converged root to diff. 0.000073 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 2 -108.691328075604261
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.6068 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0065 %
Double Excitation Contribution : 5.9935 %
||T1||/||T2|| : 3.9604
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 2 | 4 | | 0.965502 |
+-----------------------------------------------------------------------------+
| 1 3 5 1 | 2 2 1 2 | 20 4 | 89 | 0.081362 |
| 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.081829 |
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.141885 |
| 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | 0.062138 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9846
Printed all single excitations greater than 0.193914
Printed all double excitations greater than 0.048963
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.0733 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2028 %
Double Excitation Contribution : 4.7972 %
||T1||/||T2|| : 4.4548
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 8 | | 0.961913 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 5 1 2 1 | 11 1 | 11 | 0.049270 |
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.111897 |
| 3 1 5 1 | 2 5 1 1 | 15 5 | 479 | 0.049285 |
| 7 1 2 2 | 2 5 1 1 | 4 9 | 780 | 0.055961 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9725
Printed all single excitations greater than 0.195144
Printed all double excitations greater than 0.043805
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.206047
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.209602 5.703574
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.209602
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.209558 5.702361
Converged root to diff. 0.000045 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 1 -108.925455547154073
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.7024 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9995 %
Double Excitation Contribution : 6.0005 %
||T1||/||T2|| : 3.9579
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 2 | 4 | | 0.965388 |
+-----------------------------------------------------------------------------+
| 1 3 5 1 | 2 2 1 2 | 20 4 | 89 | 0.080587 |
| 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.082242 |
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.142574 |
| 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | 0.062185 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9846
Printed all single excitations greater than 0.193907
Printed all double excitations greater than 0.048992
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 1657
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= 0.647319
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1581223421 4.3027278033
2 0.3912151561 10.6455059207
3 0.5611109002 15.2686042907
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -108.976891137557104
@@ 7 2 -108.743798323591989
@@ 7 3 -108.573902579429756
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3027 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7814 %
Double Excitation Contribution (+/-): 0.2065 % / 1.0122 %
||T1||/||T2|| : 9.0033
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 2 | 4 | | 0.988332 |
+-----------------------------------------------------------------------------+
| 1 3 5 1 | 2 2 1 2 | 20 4 | (+) 89 | 0.026858 |
| 5 1 1 3 | 6 3 1 1 | 6 8 | (-) 167 | 0.049753 |
| 6 1 2 3 | 2 4 1 1 | 14 9 | (-) 198 | 0.024006 |
| 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | 0.026002 |
| 8 1 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.024459 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9909
Printed all single excitations greater than 0.198778
Printed all double excitations greater than 0.022078
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.6455 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9949 %
Double Excitation Contribution (+/-): 0.0929 % / 0.9122 %
||T1||/||T2|| : 9.9243
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 8 | | 0.978886 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 5 1 2 1 | 11 1 | (-) 11 | -0.023839 |
| 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | -0.041097 |
| 3 1 5 1 | 2 1 1 1 | 15 1 | (-) 419 | 0.021479 |
| 3 1 5 1 | 2 5 1 1 | 15 5 | (-) 479 | 0.023725 |
| 7 1 2 2 | 2 5 1 1 | 4 9 | (-) 780 | -0.029306 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9810
Printed all single excitations greater than 0.198992
Printed all double excitations greater than 0.020051
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.2686 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 14.6851 %
Double Excitation Contribution (+/-): 12.9560 % / 72.3589 %
||T1||/||T2|| : 0.4149
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 1 | 14 | | -0.097007 |
| 7 1 | 1 1 | 1 | | 0.359739 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 3 1 1 | 6 8 | (+) 167 | 0.344009 |
| 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | -0.572100 |
| 8 1 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.589209 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9652
Printed all single excitations greater than 0.076642
Printed all double excitations greater than 0.184732
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= 0.561111
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.159933 4.351992
2 0.393183 10.699057
3 0.565618 15.391246
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= 0.565618
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.159849 4.349704
2 0.393091 10.696555
3 0.565399 15.385287
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= 0.565399
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.159853 4.349817
2 0.393096 10.696676
3 0.565410 15.385576
Converged root to diff. -0.000011 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 3 -108.569603931919843
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3498 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7793 %
Double Excitation Contribution (+/-): 0.2053 % / 1.0154 %
||T1||/||T2|| : 8.9955
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 2 | 4 | | 0.988253 |
+-----------------------------------------------------------------------------+
| 1 3 5 1 | 2 2 1 2 | 20 4 | (+) 89 | 0.026672 |
| 5 1 1 3 | 6 3 1 1 | 6 8 | (-) 167 | 0.049925 |
| 6 1 2 3 | 2 4 1 1 | 14 9 | (-) 198 | 0.024142 |
| 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | 0.026563 |
| 8 1 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.024109 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9908
Printed all single excitations greater than 0.198776
Printed all double excitations greater than 0.022097
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.6967 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0038 %
Double Excitation Contribution (+/-): 0.0930 % / 0.9032 %
||T1||/||T2|| : 9.9692
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 8 | | 0.978791 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 5 1 2 1 | 11 1 | (-) 11 | -0.023686 |
| 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | -0.040517 |
| 3 1 5 1 | 2 1 1 1 | 15 1 | (-) 419 | 0.021323 |
| 3 1 5 1 | 2 5 1 1 | 15 5 | (-) 479 | 0.023479 |
| 7 1 2 2 | 2 5 1 1 | 4 9 | (-) 780 | -0.029150 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9809
Printed all single excitations greater than 0.199001
Printed all double excitations greater than 0.019962
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.3856 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 15.7360 %
Double Excitation Contribution (+/-): 12.5660 % / 71.6980 %
||T1||/||T2|| : 0.4321
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 1 | 14 | | -0.097166 |
| 7 1 | 1 1 | 1 | | 0.374544 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 3 1 1 | 6 8 | (+) 167 | 0.338812 |
| 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | -0.565215 |
| 8 1 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.591342 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9663
Printed all single excitations greater than 0.079337
Printed all double excitations greater than 0.183591
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= 0.393096
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.162837 4.431031
2 0.396420 10.787129
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= 0.396420
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.162789 4.429718
2 0.396366 10.785657
Converged root to diff. 0.000054 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 2 -108.738647861295021
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4297 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7777 %
Double Excitation Contribution (+/-): 0.2030 % / 1.0193 %
||T1||/||T2|| : 8.9897
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 2 | 4 | | 0.988127 |
+-----------------------------------------------------------------------------+
| 1 3 5 1 | 2 2 1 2 | 20 4 | (+) 89 | 0.026324 |
| 5 1 1 3 | 6 3 1 1 | 6 8 | (-) 167 | 0.050152 |
| 6 1 2 3 | 2 4 1 1 | 14 9 | (-) 198 | 0.024333 |
| 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | 0.027419 |
| 8 1 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.023549 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9907
Printed all single excitations greater than 0.198774
Printed all double excitations greater than 0.022111
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.7857 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0203 %
Double Excitation Contribution (+/-): 0.0930 % / 0.8867 %
||T1||/||T2|| : 10.0534
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 8 | | 0.978631 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 5 1 2 1 | 11 1 | (-) 11 | -0.023426 |
| 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | -0.039467 |
| 3 1 5 1 | 2 1 1 1 | 15 1 | (-) 419 | 0.021061 |
| 3 1 5 1 | 2 5 1 1 | 15 5 | (-) 479 | 0.023064 |
| 7 1 2 2 | 2 5 1 1 | 4 9 | (-) 780 | -0.028692 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9806
Printed all single excitations greater than 0.199018
Printed all double excitations greater than 0.019796
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.162789
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.165909 4.514607
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.165909
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.165875 4.513688
Converged root to diff. 0.000034 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 1 -108.969138489143958
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5137 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7798 %
Double Excitation Contribution (+/-): 0.2001 % / 1.0200 %
||T1||/||T2|| : 8.9976
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 2 | 4 | | 0.988006 |
+-----------------------------------------------------------------------------+
| 1 3 5 1 | 2 2 1 2 | 20 4 | (+) 89 | 0.025962 |
| 5 1 1 3 | 6 3 1 1 | 6 8 | (-) 167 | 0.050242 |
| 6 1 2 3 | 2 4 1 1 | 14 9 | (-) 198 | 0.024484 |
| 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | 0.028164 |
| 8 1 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.022925 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9906
Printed all single excitations greater than 0.198776
Printed all double excitations greater than 0.022092
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 740
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= 0.949225
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1494093115 4.0656341801
2 0.1707542302 4.6464589635
3 0.7792227510 21.2037296629
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -108.985604168154651
@@ 8 2 -108.964259249464348
@@ 8 3 -108.355790728655847
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0656 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1865 %
Double Excitation Contribution : 1.8135 %
||T1||/||T2|| : 7.3581
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 6 | | -0.698790 |
| 7 2 | 1 1 | 3 | | 0.698791 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 3 1 1 1 | 3 1 | 3 | -0.010346 |
| 5 4 1 1 | 5 1 1 1 | 5 1 | 5 | 0.010346 |
| 7 4 3 1 | 2 1 1 1 | 17 1 | 17 | 0.006322 |
| 1 4 5 1 | 1 1 1 1 | 19 1 | 19 | -0.006322 |
| 1 4 5 1 | 4 1 1 2 | 22 2 | 45 | 0.009964 |
| 1 4 5 1 | 5 1 1 2 | 23 2 | 46 | -0.007228 |
| 5 3 1 2 | 1 1 1 1 | 1 3 | 47 | -0.009964 |
| 5 3 1 2 | 2 1 1 1 | 2 3 | 48 | 0.007228 |
| 5 3 1 2 | 6 1 1 1 | 6 3 | 52 | -0.014346 |
| 5 3 1 2 | 2 1 2 1 | 8 3 | 54 | 0.014346 |
| 7 3 3 2 | 1 2 1 1 | 16 4 | 85 | -0.012203 |
| 7 3 3 2 | 2 2 1 1 | 17 4 | 86 | -0.005507 |
| 7 3 3 2 | 3 2 1 1 | 18 4 | 87 | 0.018444 |
| 1 3 5 2 | 1 2 1 1 | 19 4 | 88 | -0.006341 |
| 1 3 5 2 | 2 2 1 1 | 20 4 | 89 | -0.018717 |
| 1 3 5 2 | 3 2 1 1 | 21 4 | 90 | 0.010153 |
| 1 3 5 2 | 4 2 1 1 | 22 4 | 91 | -0.014473 |
| 5 2 1 3 | 2 1 1 1 | 2 5 | 94 | -0.016499 |
| 5 2 1 3 | 4 1 1 1 | 4 5 | 96 | 0.015972 |
| 5 2 1 3 | 2 2 1 1 | 2 6 | 117 | 0.016499 |
| 6 2 2 3 | 2 1 1 1 | 14 5 | 106 | 0.012203 |
| 6 2 2 3 | 3 1 1 1 | 15 5 | 107 | 0.005507 |
| 6 2 2 3 | 2 2 1 1 | 14 6 | 129 | -0.009809 |
| 7 2 3 3 | 1 1 1 1 | 16 5 | 108 | 0.018717 |
| 7 2 3 3 | 2 1 1 1 | 17 5 | 109 | -0.010153 |
| 7 2 3 3 | 3 1 1 1 | 18 5 | 110 | -0.018444 |
| 7 2 3 3 | 1 2 1 1 | 16 6 | 131 | 0.009809 |
| 1 2 5 3 | 1 1 1 1 | 19 5 | 111 | 0.006341 |
| 1 2 5 3 | 2 1 1 1 | 20 5 | 112 | 0.014473 |
| 1 2 5 3 | 5 1 1 1 | 23 5 | 115 | -0.015972 |
| 6 3 1 1 | 2 1 1 1 | 2 1 | 163 | 0.007011 |
| 6 3 1 1 | 1 1 2 1 | 4 1 | 165 | -0.013681 |
| 6 3 1 1 | 2 1 2 1 | 5 1 | 166 | -0.022402 |
| 6 3 1 1 | 2 2 1 2 | 2 4 | 208 | -0.009249 |
| 5 3 2 1 | 1 1 1 1 | 7 1 | 168 | 0.005423 |
| 5 3 2 1 | 2 1 1 1 | 8 1 | 169 | -0.022402 |
| 5 3 2 1 | 5 1 1 1 | 11 1 | 172 | -0.007617 |
| 5 3 2 1 | 6 1 1 1 | 12 1 | 173 | 0.005836 |
| 5 3 2 1 | 5 1 1 2 | 11 3 | 202 | -0.006443 |
| 5 3 2 1 | 1 2 1 2 | 7 4 | 213 | -0.005880 |
| 8 3 3 1 | 1 1 1 2 | 13 3 | 204 | -0.005580 |
| 2 3 5 1 | 1 1 1 2 | 14 3 | 205 | -0.009249 |
| 6 1 1 3 | 1 1 1 1 | 1 6 | 237 | 0.008776 |
| 6 1 1 3 | 2 1 2 1 | 5 6 | 241 | -0.005897 |
| 6 1 1 3 | 1 4 1 1 | 1 9 | 282 | -0.006688 |
| 6 1 1 3 | 3 4 2 1 | 6 9 | 287 | -0.007564 |
| 5 1 2 3 | 2 1 1 1 | 8 6 | 244 | 0.011290 |
| 5 1 2 3 | 5 1 1 1 | 11 6 | 247 | 0.011290 |
| 5 1 2 3 | 2 4 1 1 | 8 9 | 289 | -0.024424 |
| 6 7 1 5 | 2 2 1 1 | 2 12 | 328 | 0.024424 |
| 5 7 2 5 | 4 1 1 1 | 10 11 | 321 | 0.006688 |
| 8 7 3 5 | 1 3 1 1 | 13 13 | 354 | 0.006764 |
| 2 7 5 5 | 2 1 1 1 | 15 11 | 326 | 0.007564 |
| 2 7 5 5 | 2 2 1 1 | 15 12 | 341 | -0.007911 |
| 7 2 1 1 | 2 1 1 1 | 2 1 | 358 | -0.007011 |
| 7 2 1 1 | 1 1 2 1 | 4 1 | 360 | 0.013681 |
| 7 2 1 1 | 3 1 2 1 | 6 1 | 362 | -0.005423 |
| 7 2 1 1 | 1 2 1 2 | 1 4 | 402 | -0.009249 |
| 7 2 1 1 | 1 2 2 2 | 4 4 | 405 | 0.009249 |
| 8 2 2 1 | 1 1 1 1 | 7 1 | 363 | -0.022402 |
| 8 2 2 1 | 1 2 1 2 | 7 4 | 408 | 0.005880 |
| 5 2 3 1 | 3 1 1 1 | 10 1 | 366 | 0.022402 |
| 5 2 3 1 | 4 1 1 1 | 11 1 | 367 | 0.007617 |
| 5 2 3 1 | 5 1 1 1 | 12 1 | 368 | -0.005836 |
| 5 2 3 1 | 4 1 1 2 | 11 3 | 397 | 0.006443 |
| 5 2 3 1 | 6 1 1 2 | 13 3 | 399 | 0.005580 |
| 7 1 1 2 | 1 2 1 1 | 1 6 | 432 | -0.008776 |
| 7 1 1 2 | 3 3 1 1 | 3 7 | 449 | 0.005897 |
| 8 1 2 2 | 1 2 1 1 | 7 6 | 438 | -0.006688 |
| 5 1 3 2 | 4 2 1 1 | 11 6 | 442 | -0.007564 |
| 5 1 3 2 | 1 3 1 1 | 8 7 | 454 | 0.011290 |
| 5 1 3 2 | 4 3 1 1 | 11 7 | 457 | -0.011290 |
| 3 1 5 2 | 1 2 1 1 | 14 6 | 445 | -0.024424 |
| 3 1 5 2 | 1 5 1 1 | 14 9 | 490 | -0.006688 |
| 7 4 1 3 | 3 1 1 1 | 3 10 | 494 | -0.007564 |
| 7 4 1 3 | 3 1 2 1 | 6 10 | 497 | -0.024424 |
| 5 6 3 5 | 6 3 1 1 | 13 13 | 549 | -0.006764 |
| 3 6 5 5 | 2 2 1 1 | 15 12 | 536 | 0.007911 |
| 8 1 1 1 | 1 2 1 2 | 1 7 | 606 | -0.016296 |
| 8 1 1 1 | 1 4 1 2 | 1 9 | 624 | -0.020247 |
| 7 1 2 1 | 1 1 1 2 | 3 6 | 599 | -0.005507 |
| 7 1 2 1 | 2 2 1 2 | 4 7 | 609 | -0.014473 |
| 7 1 2 1 | 1 3 1 2 | 3 8 | 617 | -0.007889 |
| 7 1 2 1 | 2 3 1 2 | 4 8 | 618 | -0.012337 |
| 7 1 2 1 | 1 4 1 2 | 3 9 | 626 | -0.008287 |
| 7 1 2 1 | 2 4 1 2 | 4 9 | 627 | -0.007050 |
| 7 1 2 1 | 3 4 1 2 | 5 9 | 628 | 0.007177 |
| 6 1 3 1 | 2 5 1 1 | 7 5 | 594 | -0.012203 |
| 6 1 3 1 | 2 1 1 2 | 7 6 | 603 | -0.008026 |
| 6 1 3 1 | 2 2 1 2 | 7 7 | 612 | -0.008559 |
| 6 1 3 1 | 3 3 1 2 | 8 8 | 622 | -0.019720 |
| 8 2 1 2 | 1 1 2 1 | 2 11 | 643 | -0.006540 |
| 7 2 2 2 | 2 1 1 1 | 4 11 | 645 | -0.006933 |
| 7 2 2 2 | 3 1 1 1 | 5 11 | 646 | -0.008098 |
| 7 2 2 2 | 2 2 1 1 | 4 12 | 654 | -0.012203 |
| 4 2 5 2 | 1 2 1 1 | 9 12 | 659 | -0.005507 |
| 8 3 1 3 | 1 2 1 1 | 1 14 | 669 | -0.014473 |
| 7 3 2 3 | 2 2 1 1 | 4 14 | 672 | 0.008559 |
| 6 3 3 3 | 1 1 1 1 | 6 13 | 665 | 0.008026 |
| 6 3 3 3 | 2 1 1 1 | 7 13 | 666 | 0.016296 |
| 4 3 5 3 | 1 2 1 1 | 9 14 | 677 | 0.007889 |
| 8 5 1 5 | 1 1 1 1 | 1 15 | 678 | 0.012337 |
| 8 5 1 5 | 1 2 1 1 | 1 16 | 687 | 0.007050 |
| 8 5 1 5 | 1 2 2 1 | 2 16 | 688 | -0.007177 |
| 8 5 1 5 | 1 4 1 1 | 1 18 | 705 | 0.006540 |
| 8 5 1 5 | 1 4 2 1 | 2 18 | 706 | 0.008098 |
| 7 5 2 5 | 3 1 1 1 | 5 15 | 682 | 0.020247 |
| 6 5 3 5 | 2 1 1 1 | 7 15 | 684 | 0.019720 |
| 6 5 3 5 | 3 3 1 1 | 8 17 | 703 | 0.006933 |
| 4 5 5 5 | 1 1 1 1 | 9 15 | 686 | 0.008287 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9963
Printed all single excitations greater than 0.198178
Printed all double excitations greater than 0.005387
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.6465 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5633 %
Double Excitation Contribution : 3.4367 %
||T1||/||T2|| : 5.3007
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 6 | | 0.693368 |
| 7 2 | 1 1 | 3 | | 0.693368 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 2 2 2 2 | 5 4 | 211 | 0.054611 |
| 5 3 2 1 | 5 1 1 1 | 11 1 | 172 | 0.071392 |
| 7 2 1 1 | 2 2 2 2 | 5 4 | 406 | 0.054611 |
| 5 2 3 1 | 4 1 1 1 | 11 1 | 367 | 0.071392 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9888
Printed all single excitations greater than 0.196533
Printed all double excitations greater than 0.037077
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.2037 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.8209 %
Double Excitation Contribution : 99.1791 %
||T1||/||T2|| : 0.0910
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 6 | | 0.051161 |
| 7 2 | 1 1 | 3 | | 0.051164 |
| 8 1 | 1 2 | 2 | | 0.052934 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 2 2 2 2 | 5 4 | 211 | -0.687276 |
| 7 2 1 1 | 2 2 2 2 | 5 4 | 406 | -0.687148 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9760
Printed all single excitations greater than 0.018121
Printed all double excitations greater than 0.199177
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= 0.779223
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.162513 4.422193
2 0.182931 4.977819
3 0.801032 21.797179
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= 0.801032
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.161115 4.384156
2 0.181616 4.942024
3 0.798599 21.730989
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= 0.798599
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.161273 4.388458
2 0.181765 4.946070
3 0.798875 21.738501
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= 0.798875
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.161256 4.387988
2 0.181748 4.945628
3 0.798844 21.737651
Converged root to diff. 0.000031 for root 3 in 5 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 3 -108.336169475883807
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3880 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1065 %
Double Excitation Contribution : 1.8935 %
||T1||/||T2|| : 7.1982
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 6 | | -0.698353 |
| 7 2 | 1 1 | 3 | | 0.698353 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 3 1 1 1 | 3 1 | 3 | -0.010511 |
| 5 4 1 1 | 5 1 1 1 | 5 1 | 5 | 0.010511 |
| 7 4 3 1 | 2 1 1 1 | 17 1 | 17 | 0.006319 |
| 1 4 5 1 | 1 1 1 1 | 19 1 | 19 | -0.006319 |
| 1 4 5 1 | 4 1 1 2 | 22 2 | 45 | 0.010523 |
| 1 4 5 1 | 5 1 1 2 | 23 2 | 46 | -0.007481 |
| 5 3 1 2 | 1 1 1 1 | 1 3 | 47 | -0.010523 |
| 5 3 1 2 | 2 1 1 1 | 2 3 | 48 | 0.007481 |
| 5 3 1 2 | 6 1 1 1 | 6 3 | 52 | -0.014443 |
| 5 3 1 2 | 2 1 2 1 | 8 3 | 54 | 0.014443 |
| 7 3 3 2 | 1 2 1 1 | 16 4 | 85 | -0.012229 |
| 7 3 3 2 | 2 2 1 1 | 17 4 | 86 | -0.005530 |
| 7 3 3 2 | 3 2 1 1 | 18 4 | 87 | 0.021523 |
| 1 3 5 2 | 1 2 1 1 | 19 4 | 88 | -0.007620 |
| 1 3 5 2 | 2 2 1 1 | 20 4 | 89 | -0.021325 |
| 1 3 5 2 | 3 2 1 1 | 21 4 | 90 | 0.011311 |
| 1 3 5 2 | 4 2 1 1 | 22 4 | 91 | -0.014494 |
| 5 2 1 3 | 2 1 1 1 | 2 5 | 94 | -0.016625 |
| 5 2 1 3 | 4 1 1 1 | 4 5 | 96 | 0.016037 |
| 5 2 1 3 | 2 2 1 1 | 2 6 | 117 | 0.016625 |
| 6 2 2 3 | 2 1 1 1 | 14 5 | 106 | 0.012229 |
| 6 2 2 3 | 3 1 1 1 | 15 5 | 107 | 0.005530 |
| 6 2 2 3 | 2 2 1 1 | 14 6 | 129 | -0.009868 |
| 7 2 3 3 | 1 1 1 1 | 16 5 | 108 | 0.021325 |
| 7 2 3 3 | 2 1 1 1 | 17 5 | 109 | -0.011311 |
| 7 2 3 3 | 3 1 1 1 | 18 5 | 110 | -0.021523 |
| 7 2 3 3 | 1 2 1 1 | 16 6 | 131 | 0.009868 |
| 1 2 5 3 | 1 1 1 1 | 19 5 | 111 | 0.007620 |
| 1 2 5 3 | 2 1 1 1 | 20 5 | 112 | 0.014494 |
| 1 2 5 3 | 5 1 1 1 | 23 5 | 115 | -0.016037 |
| 6 3 1 1 | 2 1 1 1 | 2 1 | 163 | 0.007030 |
| 6 3 1 1 | 1 1 2 1 | 4 1 | 165 | -0.013726 |
| 6 3 1 1 | 2 1 2 1 | 5 1 | 166 | -0.022458 |
| 6 3 1 1 | 2 2 1 2 | 2 4 | 208 | -0.009316 |
| 5 3 2 1 | 1 1 1 1 | 7 1 | 168 | 0.005507 |
| 5 3 2 1 | 2 1 1 1 | 8 1 | 169 | -0.022458 |
| 5 3 2 1 | 5 1 1 1 | 11 1 | 172 | -0.007644 |
| 5 3 2 1 | 6 1 1 1 | 12 1 | 173 | 0.005766 |
| 5 3 2 1 | 5 1 1 2 | 11 3 | 202 | -0.006446 |
| 5 3 2 1 | 1 2 1 2 | 7 4 | 213 | -0.005900 |
| 8 3 3 1 | 1 1 1 2 | 13 3 | 204 | -0.005611 |
| 2 3 5 1 | 1 1 1 2 | 14 3 | 205 | -0.009316 |
| 6 1 1 3 | 1 1 1 1 | 1 6 | 237 | 0.008795 |
| 6 1 1 3 | 2 1 2 1 | 5 6 | 241 | -0.005863 |
| 6 1 1 3 | 1 4 1 1 | 1 9 | 282 | -0.006705 |
| 6 1 1 3 | 3 4 2 1 | 6 9 | 287 | -0.007527 |
| 5 1 2 3 | 2 1 1 1 | 8 6 | 244 | 0.011453 |
| 5 1 2 3 | 5 1 1 1 | 11 6 | 247 | 0.011453 |
| 5 1 2 3 | 2 4 1 1 | 8 9 | 289 | -0.024481 |
| 6 7 1 5 | 2 2 1 1 | 2 12 | 328 | 0.024481 |
| 5 7 2 5 | 4 1 1 1 | 10 11 | 321 | 0.006705 |
| 8 7 3 5 | 1 3 1 1 | 13 13 | 354 | 0.006805 |
| 2 7 5 5 | 2 1 1 1 | 15 11 | 326 | 0.007527 |
| 2 7 5 5 | 2 2 1 1 | 15 12 | 341 | -0.007938 |
| 7 2 1 1 | 2 1 1 1 | 2 1 | 358 | -0.007030 |
| 7 2 1 1 | 1 1 2 1 | 4 1 | 360 | 0.013726 |
| 7 2 1 1 | 3 1 2 1 | 6 1 | 362 | -0.005507 |
| 7 2 1 1 | 1 2 1 2 | 1 4 | 402 | -0.009316 |
| 7 2 1 1 | 1 2 2 2 | 4 4 | 405 | 0.009316 |
| 8 2 2 1 | 1 1 1 1 | 7 1 | 363 | -0.022458 |
| 8 2 2 1 | 1 2 1 2 | 7 4 | 408 | 0.005900 |
| 5 2 3 1 | 3 1 1 1 | 10 1 | 366 | 0.022458 |
| 5 2 3 1 | 4 1 1 1 | 11 1 | 367 | 0.007644 |
| 5 2 3 1 | 5 1 1 1 | 12 1 | 368 | -0.005766 |
| 5 2 3 1 | 4 1 1 2 | 11 3 | 397 | 0.006446 |
| 5 2 3 1 | 6 1 1 2 | 13 3 | 399 | 0.005611 |
| 7 1 1 2 | 1 2 1 1 | 1 6 | 432 | -0.008795 |
| 7 1 1 2 | 3 3 1 1 | 3 7 | 449 | 0.005863 |
| 8 1 2 2 | 1 2 1 1 | 7 6 | 438 | -0.006705 |
| 5 1 3 2 | 4 2 1 1 | 11 6 | 442 | -0.007527 |
| 5 1 3 2 | 1 3 1 1 | 8 7 | 454 | 0.011453 |
| 5 1 3 2 | 4 3 1 1 | 11 7 | 457 | -0.011453 |
| 3 1 5 2 | 1 2 1 1 | 14 6 | 445 | -0.024481 |
| 3 1 5 2 | 1 5 1 1 | 14 9 | 490 | -0.006705 |
| 7 4 1 3 | 3 1 1 1 | 3 10 | 494 | -0.007527 |
| 7 4 1 3 | 3 1 2 1 | 6 10 | 497 | -0.024481 |
| 5 6 3 5 | 6 3 1 1 | 13 13 | 549 | -0.006805 |
| 3 6 5 5 | 2 2 1 1 | 15 12 | 536 | 0.007938 |
| 8 1 1 1 | 1 2 1 2 | 1 7 | 606 | -0.015003 |
| 8 1 1 1 | 1 4 1 2 | 1 9 | 624 | -0.020340 |
| 7 1 2 1 | 1 1 1 2 | 3 6 | 599 | -0.005530 |
| 7 1 2 1 | 2 2 1 2 | 4 7 | 609 | -0.014494 |
| 7 1 2 1 | 1 3 1 2 | 3 8 | 617 | -0.007900 |
| 7 1 2 1 | 2 3 1 2 | 4 8 | 618 | -0.012338 |
| 7 1 2 1 | 1 4 1 2 | 3 9 | 626 | -0.008312 |
| 7 1 2 1 | 2 4 1 2 | 4 9 | 627 | -0.007096 |
| 7 1 2 1 | 3 4 1 2 | 5 9 | 628 | 0.007176 |
| 6 1 3 1 | 2 5 1 1 | 7 5 | 594 | -0.012229 |
| 6 1 3 1 | 1 1 1 2 | 6 6 | 602 | 0.007000 |
| 6 1 3 1 | 2 1 1 2 | 7 6 | 603 | -0.009170 |
| 6 1 3 1 | 3 1 1 2 | 8 6 | 604 | 0.007197 |
| 6 1 3 1 | 2 2 1 2 | 7 7 | 612 | -0.008579 |
| 6 1 3 1 | 3 3 1 2 | 8 8 | 622 | -0.019752 |
| 8 2 1 2 | 1 1 2 1 | 2 11 | 643 | -0.006520 |
| 7 2 2 2 | 2 1 1 1 | 4 11 | 645 | -0.006910 |
| 7 2 2 2 | 3 1 1 1 | 5 11 | 646 | -0.008127 |
| 7 2 2 2 | 2 2 1 1 | 4 12 | 654 | -0.012229 |
| 4 2 5 2 | 1 2 1 1 | 9 12 | 659 | -0.005530 |
| 8 3 1 3 | 1 2 1 1 | 1 14 | 669 | -0.014494 |
| 7 3 2 3 | 1 1 1 1 | 3 13 | 662 | -0.007197 |
| 7 3 2 3 | 3 1 1 1 | 5 13 | 664 | -0.007000 |
| 7 3 2 3 | 2 2 1 1 | 4 14 | 672 | 0.008579 |
| 6 3 3 3 | 1 1 1 1 | 6 13 | 665 | 0.009170 |
| 6 3 3 3 | 2 1 1 1 | 7 13 | 666 | 0.015003 |
| 4 3 5 3 | 1 2 1 1 | 9 14 | 677 | 0.007900 |
| 8 5 1 5 | 1 1 1 1 | 1 15 | 678 | 0.012338 |
| 8 5 1 5 | 1 2 1 1 | 1 16 | 687 | 0.007096 |
| 8 5 1 5 | 1 2 2 1 | 2 16 | 688 | -0.007176 |
| 8 5 1 5 | 1 4 1 1 | 1 18 | 705 | 0.006520 |
| 8 5 1 5 | 1 4 2 1 | 2 18 | 706 | 0.008127 |
| 7 5 2 5 | 3 1 1 1 | 5 15 | 682 | 0.020340 |
| 6 5 3 5 | 2 1 1 1 | 7 15 | 684 | 0.019752 |
| 6 5 3 5 | 3 3 1 1 | 8 17 | 703 | 0.006910 |
| 4 5 5 5 | 1 1 1 1 | 9 15 | 686 | 0.008312 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9961
Printed all single excitations greater than 0.198097
Printed all double excitations greater than 0.005504
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.9456 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4939 %
Double Excitation Contribution : 3.5061 %
||T1||/||T2|| : 5.2461
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 6 | | 0.692972 |
| 7 2 | 1 1 | 3 | | 0.692972 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 2 2 2 2 | 5 4 | 211 | 0.053894 |
| 5 3 2 1 | 5 1 1 1 | 11 1 | 172 | 0.070811 |
| 7 2 1 1 | 2 2 2 2 | 5 4 | 406 | 0.053894 |
| 5 2 3 1 | 4 1 1 1 | 11 1 | 367 | 0.070811 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9881
Printed all single excitations greater than 0.196463
Printed all double excitations greater than 0.037449
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.7377 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.7496 %
Double Excitation Contribution : 99.2504 %
||T1||/||T2|| : 0.0869
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 6 | | 0.046780 |
| 7 2 | 1 1 | 3 | | 0.046784 |
| 8 1 | 1 2 | 2 | | 0.054298 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 2 2 2 2 | 5 4 | 211 | -0.684974 |
| 7 2 1 1 | 2 2 2 2 | 5 4 | 406 | -0.684844 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9724
Printed all single excitations greater than 0.017316
Printed all double excitations greater than 0.199249
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= 0.181748
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.185626 5.051128
2 0.205220 5.584318
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= 0.205220
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.185045 5.035328
2 0.204647 5.568739
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= 0.204647
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.185059 5.035704
2 0.204661 5.569109
Converged root to diff. -0.000014 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 2 -108.930352474935617
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.0357 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9222 %
Double Excitation Contribution : 2.0778 %
||T1||/||T2|| : 6.8649
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 6 | | -0.697330 |
| 7 2 | 1 1 | 3 | | 0.697330 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 3 1 1 1 | 3 1 | 3 | -0.010947 |
| 5 4 1 1 | 5 1 1 1 | 5 1 | 5 | 0.010947 |
| 7 4 3 1 | 2 1 1 1 | 17 1 | 17 | 0.006343 |
| 1 4 5 1 | 1 1 1 1 | 19 1 | 19 | -0.006343 |
| 1 4 5 1 | 4 1 1 2 | 22 2 | 45 | 0.011719 |
| 1 4 5 1 | 5 1 1 2 | 23 2 | 46 | -0.008003 |
| 5 3 1 2 | 1 1 1 1 | 1 3 | 47 | -0.011719 |
| 5 3 1 2 | 2 1 1 1 | 2 3 | 48 | 0.008003 |
| 5 3 1 2 | 6 1 1 1 | 6 3 | 52 | -0.014679 |
| 5 3 1 2 | 2 1 2 1 | 8 3 | 54 | 0.014679 |
| 7 3 3 2 | 1 2 1 1 | 16 4 | 85 | -0.012243 |
| 7 3 3 2 | 3 2 1 1 | 18 4 | 87 | 0.027131 |
| 1 3 5 2 | 1 2 1 1 | 19 4 | 88 | -0.009854 |
| 1 3 5 2 | 2 2 1 1 | 20 4 | 89 | -0.026047 |
| 1 3 5 2 | 3 2 1 1 | 21 4 | 90 | 0.013339 |
| 1 3 5 2 | 4 2 1 1 | 22 4 | 91 | -0.014492 |
| 5 2 1 3 | 2 1 1 1 | 2 5 | 94 | -0.016811 |
| 5 2 1 3 | 4 1 1 1 | 4 5 | 96 | 0.016091 |
| 5 2 1 3 | 2 2 1 1 | 2 6 | 117 | 0.016811 |
| 6 2 2 3 | 2 1 1 1 | 14 5 | 106 | 0.012243 |
| 6 2 2 3 | 2 2 1 1 | 14 6 | 129 | -0.010046 |
| 7 2 3 3 | 1 1 1 1 | 16 5 | 108 | 0.026047 |
| 7 2 3 3 | 2 1 1 1 | 17 5 | 109 | -0.013339 |
| 7 2 3 3 | 3 1 1 1 | 18 5 | 110 | -0.027131 |
| 7 2 3 3 | 1 2 1 1 | 16 6 | 131 | 0.010046 |
| 1 2 5 3 | 1 1 1 1 | 19 5 | 111 | 0.009854 |
| 1 2 5 3 | 2 1 1 1 | 20 5 | 112 | 0.014492 |
| 1 2 5 3 | 5 1 1 1 | 23 5 | 115 | -0.016091 |
| 6 3 1 1 | 2 1 1 1 | 2 1 | 163 | 0.007056 |
| 6 3 1 1 | 1 1 2 1 | 4 1 | 165 | -0.013795 |
| 6 3 1 1 | 2 1 2 1 | 5 1 | 166 | -0.022524 |
| 6 3 1 1 | 2 2 1 2 | 2 4 | 208 | -0.009440 |
| 5 3 2 1 | 2 1 1 1 | 8 1 | 169 | -0.022524 |
| 5 3 2 1 | 5 1 1 1 | 11 1 | 172 | -0.007635 |
| 5 3 2 1 | 5 1 1 2 | 11 3 | 202 | -0.006426 |
| 5 3 2 1 | 1 2 1 2 | 7 4 | 213 | -0.005935 |
| 2 3 5 1 | 1 1 1 2 | 14 3 | 205 | -0.009440 |
| 6 1 1 3 | 1 1 1 1 | 1 6 | 237 | 0.008823 |
| 6 1 1 3 | 1 1 2 1 | 4 6 | 240 | -0.005824 |
| 6 1 1 3 | 2 1 2 1 | 5 6 | 241 | -0.005770 |
| 6 1 1 3 | 1 4 1 1 | 1 9 | 282 | -0.006734 |
| 6 1 1 3 | 3 4 2 1 | 6 9 | 287 | -0.007441 |
| 5 1 2 3 | 2 1 1 1 | 8 6 | 244 | 0.011757 |
| 5 1 2 3 | 5 1 1 1 | 11 6 | 247 | 0.011757 |
| 5 1 2 3 | 2 4 1 1 | 8 9 | 289 | -0.024538 |
| 6 7 1 5 | 2 2 1 1 | 2 12 | 328 | 0.024538 |
| 5 7 2 5 | 4 1 1 1 | 10 11 | 321 | 0.006734 |
| 8 7 3 5 | 1 3 1 1 | 13 13 | 354 | 0.006889 |
| 2 7 5 5 | 2 1 1 1 | 15 11 | 326 | 0.007441 |
| 2 7 5 5 | 2 2 1 1 | 15 12 | 341 | -0.007993 |
| 7 2 1 1 | 2 1 1 1 | 2 1 | 358 | -0.007056 |
| 7 2 1 1 | 1 1 2 1 | 4 1 | 360 | 0.013795 |
| 7 2 1 1 | 1 2 1 2 | 1 4 | 402 | -0.009440 |
| 7 2 1 1 | 1 2 2 2 | 4 4 | 405 | 0.009440 |
| 8 2 2 1 | 1 1 1 1 | 7 1 | 363 | -0.022524 |
| 8 2 2 1 | 1 2 1 2 | 7 4 | 408 | 0.005935 |
| 5 2 3 1 | 3 1 1 1 | 10 1 | 366 | 0.022524 |
| 5 2 3 1 | 4 1 1 1 | 11 1 | 367 | 0.007635 |
| 5 2 3 1 | 4 1 1 2 | 11 3 | 397 | 0.006426 |
| 7 1 1 2 | 1 2 1 1 | 1 6 | 432 | -0.008823 |
| 7 1 1 2 | 2 3 1 1 | 2 7 | 448 | 0.005824 |
| 7 1 1 2 | 3 3 1 1 | 3 7 | 449 | 0.005770 |
| 8 1 2 2 | 1 2 1 1 | 7 6 | 438 | -0.006734 |
| 5 1 3 2 | 4 2 1 1 | 11 6 | 442 | -0.007441 |
| 5 1 3 2 | 1 3 1 1 | 8 7 | 454 | 0.011757 |
| 5 1 3 2 | 4 3 1 1 | 11 7 | 457 | -0.011757 |
| 3 1 5 2 | 1 2 1 1 | 14 6 | 445 | -0.024538 |
| 3 1 5 2 | 1 5 1 1 | 14 9 | 490 | -0.006734 |
| 7 4 1 3 | 3 1 1 1 | 3 10 | 494 | -0.007441 |
| 7 4 1 3 | 3 1 2 1 | 6 10 | 497 | -0.024538 |
| 5 6 3 5 | 6 3 1 1 | 13 13 | 549 | -0.006889 |
| 3 6 5 5 | 2 2 1 1 | 15 12 | 536 | 0.007993 |
| 8 1 1 1 | 1 2 1 2 | 1 7 | 606 | -0.012148 |
| 8 1 1 1 | 1 4 1 2 | 1 9 | 624 | -0.020387 |
| 7 1 2 1 | 2 2 1 2 | 4 7 | 609 | -0.014492 |
| 7 1 2 1 | 1 3 1 2 | 3 8 | 617 | -0.007898 |
| 7 1 2 1 | 2 3 1 2 | 4 8 | 618 | -0.012283 |
| 7 1 2 1 | 1 4 1 2 | 3 9 | 626 | -0.008312 |
| 7 1 2 1 | 2 4 1 2 | 4 9 | 627 | -0.007194 |
| 7 1 2 1 | 3 4 1 2 | 5 9 | 628 | 0.007153 |
| 6 1 3 1 | 2 5 1 1 | 7 5 | 594 | -0.012243 |
| 6 1 3 1 | 1 1 1 2 | 6 6 | 602 | 0.012117 |
| 6 1 3 1 | 2 1 1 2 | 7 6 | 603 | -0.011248 |
| 6 1 3 1 | 3 1 1 2 | 8 6 | 604 | 0.013201 |
| 6 1 3 1 | 2 2 1 2 | 7 7 | 612 | -0.008613 |
| 6 1 3 1 | 3 3 1 2 | 8 8 | 622 | -0.019667 |
| 4 1 5 1 | 1 1 1 2 | 9 6 | 605 | -0.007763 |
| 8 2 1 2 | 1 1 2 1 | 2 11 | 643 | -0.006468 |
| 7 2 2 2 | 2 1 1 1 | 4 11 | 645 | -0.006854 |
| 7 2 2 2 | 3 1 1 1 | 5 11 | 646 | -0.008181 |
| 7 2 2 2 | 2 2 1 1 | 4 12 | 654 | -0.012243 |
| 8 3 1 3 | 1 2 1 1 | 1 14 | 669 | -0.014492 |
| 7 3 2 3 | 1 1 1 1 | 3 13 | 662 | -0.013201 |
| 7 3 2 3 | 2 1 1 1 | 4 13 | 663 | 0.007763 |
| 7 3 2 3 | 3 1 1 1 | 5 13 | 664 | -0.012117 |
| 7 3 2 3 | 2 2 1 1 | 4 14 | 672 | 0.008613 |
| 6 3 3 3 | 1 1 1 1 | 6 13 | 665 | 0.011248 |
| 6 3 3 3 | 2 1 1 1 | 7 13 | 666 | 0.012148 |
| 4 3 5 3 | 1 2 1 1 | 9 14 | 677 | 0.007898 |
| 8 5 1 5 | 1 1 1 1 | 1 15 | 678 | 0.012283 |
| 8 5 1 5 | 1 2 1 1 | 1 16 | 687 | 0.007194 |
| 8 5 1 5 | 1 2 2 1 | 2 16 | 688 | -0.007153 |
| 8 5 1 5 | 1 4 1 1 | 1 18 | 705 | 0.006468 |
| 8 5 1 5 | 1 4 2 1 | 2 18 | 706 | 0.008181 |
| 7 5 2 5 | 3 1 1 1 | 5 15 | 682 | 0.020387 |
| 6 5 3 5 | 2 1 1 1 | 7 15 | 684 | 0.019667 |
| 6 5 3 5 | 3 3 1 1 | 8 17 | 703 | 0.006854 |
| 4 5 5 5 | 1 1 1 1 | 9 15 | 686 | 0.008312 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9955
Printed all single excitations greater than 0.197911
Printed all double excitations greater than 0.005766
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.5691 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3601 %
Double Excitation Contribution : 3.6399 %
||T1||/||T2|| : 5.1452
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 6 | | 0.692129 |
| 7 2 | 1 1 | 3 | | 0.692129 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 2 2 2 2 | 5 4 | 211 | 0.051692 |
| 5 3 2 1 | 5 1 1 1 | 11 1 | 172 | 0.068878 |
| 7 2 1 1 | 2 2 2 2 | 5 4 | 406 | 0.051692 |
| 5 2 3 1 | 4 1 1 1 | 11 1 | 367 | 0.068878 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9864
Printed all single excitations greater than 0.196326
Printed all double excitations greater than 0.038157
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.185059
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.185539 5.048785
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.185539
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.185533 5.048596
Converged root to diff. 0.000007 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 1 -108.949480978604441
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.0486 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9185 %
Double Excitation Contribution : 2.0815 %
||T1||/||T2|| : 6.8587
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 6 | | -0.697309 |
| 7 2 | 1 1 | 3 | | 0.697309 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 3 1 1 1 | 3 1 | 3 | -0.010955 |
| 5 4 1 1 | 5 1 1 1 | 5 1 | 5 | 0.010955 |
| 7 4 3 1 | 2 1 1 1 | 17 1 | 17 | 0.006343 |
| 1 4 5 1 | 1 1 1 1 | 19 1 | 19 | -0.006343 |
| 1 4 5 1 | 4 1 1 2 | 22 2 | 45 | 0.011743 |
| 1 4 5 1 | 5 1 1 2 | 23 2 | 46 | -0.008014 |
| 5 3 1 2 | 1 1 1 1 | 1 3 | 47 | -0.011743 |
| 5 3 1 2 | 2 1 1 1 | 2 3 | 48 | 0.008014 |
| 5 3 1 2 | 6 1 1 1 | 6 3 | 52 | -0.014683 |
| 5 3 1 2 | 2 1 2 1 | 8 3 | 54 | 0.014683 |
| 7 3 3 2 | 1 2 1 1 | 16 4 | 85 | -0.012242 |
| 7 3 3 2 | 3 2 1 1 | 18 4 | 87 | 0.027230 |
| 1 3 5 2 | 1 2 1 1 | 19 4 | 88 | -0.009896 |
| 1 3 5 2 | 2 2 1 1 | 20 4 | 89 | -0.026130 |
| 1 3 5 2 | 3 2 1 1 | 21 4 | 90 | 0.013376 |
| 1 3 5 2 | 4 2 1 1 | 22 4 | 91 | -0.014491 |
| 5 2 1 3 | 2 1 1 1 | 2 5 | 94 | -0.016810 |
| 5 2 1 3 | 4 1 1 1 | 4 5 | 96 | 0.016088 |
| 5 2 1 3 | 2 2 1 1 | 2 6 | 117 | 0.016810 |
| 6 2 2 3 | 2 1 1 1 | 14 5 | 106 | 0.012242 |
| 6 2 2 3 | 2 2 1 1 | 14 6 | 129 | -0.010050 |
| 7 2 3 3 | 1 1 1 1 | 16 5 | 108 | 0.026130 |
| 7 2 3 3 | 2 1 1 1 | 17 5 | 109 | -0.013376 |
| 7 2 3 3 | 3 1 1 1 | 18 5 | 110 | -0.027230 |
| 7 2 3 3 | 1 2 1 1 | 16 6 | 131 | 0.010050 |
| 1 2 5 3 | 1 1 1 1 | 19 5 | 111 | 0.009896 |
| 1 2 5 3 | 2 1 1 1 | 20 5 | 112 | 0.014491 |
| 1 2 5 3 | 5 1 1 1 | 23 5 | 115 | -0.016088 |
| 6 3 1 1 | 2 1 1 1 | 2 1 | 163 | 0.007057 |
| 6 3 1 1 | 1 1 2 1 | 4 1 | 165 | -0.013796 |
| 6 3 1 1 | 2 1 2 1 | 5 1 | 166 | -0.022524 |
| 6 3 1 1 | 2 2 1 2 | 2 4 | 208 | -0.009442 |
| 5 3 2 1 | 2 1 1 1 | 8 1 | 169 | -0.022524 |
| 5 3 2 1 | 5 1 1 1 | 11 1 | 172 | -0.007634 |
| 5 3 2 1 | 5 1 1 2 | 11 3 | 202 | -0.006425 |
| 5 3 2 1 | 1 2 1 2 | 7 4 | 213 | -0.005936 |
| 2 3 5 1 | 1 1 1 2 | 14 3 | 205 | -0.009442 |
| 6 1 1 3 | 1 1 1 1 | 1 6 | 237 | 0.008824 |
| 6 1 1 3 | 1 1 2 1 | 4 6 | 240 | -0.005833 |
| 6 1 1 3 | 1 4 1 1 | 1 9 | 282 | -0.006734 |
| 6 1 1 3 | 3 4 2 1 | 6 9 | 287 | -0.007439 |
| 5 1 2 3 | 2 1 1 1 | 8 6 | 244 | 0.011760 |
| 5 1 2 3 | 5 1 1 1 | 11 6 | 247 | 0.011760 |
| 5 1 2 3 | 2 4 1 1 | 8 9 | 289 | -0.024538 |
| 6 7 1 5 | 2 2 1 1 | 2 12 | 328 | 0.024538 |
| 5 7 2 5 | 4 1 1 1 | 10 11 | 321 | 0.006734 |
| 8 7 3 5 | 1 3 1 1 | 13 13 | 354 | 0.006890 |
| 2 7 5 5 | 2 1 1 1 | 15 11 | 326 | 0.007439 |
| 2 7 5 5 | 2 2 1 1 | 15 12 | 341 | -0.007996 |
| 7 2 1 1 | 2 1 1 1 | 2 1 | 358 | -0.007057 |
| 7 2 1 1 | 1 1 2 1 | 4 1 | 360 | 0.013796 |
| 7 2 1 1 | 1 2 1 2 | 1 4 | 402 | -0.009442 |
| 7 2 1 1 | 1 2 2 2 | 4 4 | 405 | 0.009442 |
| 8 2 2 1 | 1 1 1 1 | 7 1 | 363 | -0.022524 |
| 8 2 2 1 | 1 2 1 2 | 7 4 | 408 | 0.005936 |
| 5 2 3 1 | 3 1 1 1 | 10 1 | 366 | 0.022524 |
| 5 2 3 1 | 4 1 1 1 | 11 1 | 367 | 0.007634 |
| 5 2 3 1 | 4 1 1 2 | 11 3 | 397 | 0.006425 |
| 7 1 1 2 | 1 2 1 1 | 1 6 | 432 | -0.008824 |
| 7 1 1 2 | 2 3 1 1 | 2 7 | 448 | 0.005833 |
| 8 1 2 2 | 1 2 1 1 | 7 6 | 438 | -0.006734 |
| 5 1 3 2 | 4 2 1 1 | 11 6 | 442 | -0.007439 |
| 5 1 3 2 | 1 3 1 1 | 8 7 | 454 | 0.011760 |
| 5 1 3 2 | 4 3 1 1 | 11 7 | 457 | -0.011760 |
| 3 1 5 2 | 1 2 1 1 | 14 6 | 445 | -0.024538 |
| 3 1 5 2 | 1 5 1 1 | 14 9 | 490 | -0.006734 |
| 7 4 1 3 | 3 1 1 1 | 3 10 | 494 | -0.007439 |
| 7 4 1 3 | 3 1 2 1 | 6 10 | 497 | -0.024538 |
| 5 6 3 5 | 6 3 1 1 | 13 13 | 549 | -0.006890 |
| 3 6 5 5 | 2 2 1 1 | 15 12 | 536 | 0.007996 |
| 8 1 1 1 | 1 2 1 2 | 1 7 | 606 | -0.012099 |
| 8 1 1 1 | 1 4 1 2 | 1 9 | 624 | -0.020384 |
| 7 1 2 1 | 2 2 1 2 | 4 7 | 609 | -0.014491 |
| 7 1 2 1 | 1 3 1 2 | 3 8 | 617 | -0.007898 |
| 7 1 2 1 | 2 3 1 2 | 4 8 | 618 | -0.012281 |
| 7 1 2 1 | 1 4 1 2 | 3 9 | 626 | -0.008311 |
| 7 1 2 1 | 2 4 1 2 | 4 9 | 627 | -0.007197 |
| 7 1 2 1 | 3 4 1 2 | 5 9 | 628 | 0.007152 |
| 6 1 3 1 | 2 5 1 1 | 7 5 | 594 | -0.012242 |
| 6 1 3 1 | 1 1 1 2 | 6 6 | 602 | 0.012216 |
| 6 1 3 1 | 2 1 1 2 | 7 6 | 603 | -0.011287 |
| 6 1 3 1 | 3 1 1 2 | 8 6 | 604 | 0.013315 |
| 6 1 3 1 | 2 2 1 2 | 7 7 | 612 | -0.008614 |
| 6 1 3 1 | 3 3 1 2 | 8 8 | 622 | -0.019662 |
| 4 1 5 1 | 1 1 1 2 | 9 6 | 605 | -0.007807 |
| 8 2 1 2 | 1 1 2 1 | 2 11 | 643 | -0.006466 |
| 7 2 2 2 | 2 1 1 1 | 4 11 | 645 | -0.006852 |
| 7 2 2 2 | 3 1 1 1 | 5 11 | 646 | -0.008183 |
| 7 2 2 2 | 2 2 1 1 | 4 12 | 654 | -0.012242 |
| 8 3 1 3 | 1 2 1 1 | 1 14 | 669 | -0.014491 |
| 7 3 2 3 | 1 1 1 1 | 3 13 | 662 | -0.013315 |
| 7 3 2 3 | 2 1 1 1 | 4 13 | 663 | 0.007807 |
| 7 3 2 3 | 3 1 1 1 | 5 13 | 664 | -0.012216 |
| 7 3 2 3 | 2 2 1 1 | 4 14 | 672 | 0.008614 |
| 6 3 3 3 | 1 1 1 1 | 6 13 | 665 | 0.011287 |
| 6 3 3 3 | 2 1 1 1 | 7 13 | 666 | 0.012099 |
| 4 3 5 3 | 1 2 1 1 | 9 14 | 677 | 0.007898 |
| 8 5 1 5 | 1 1 1 1 | 1 15 | 678 | 0.012281 |
| 8 5 1 5 | 1 2 1 1 | 1 16 | 687 | 0.007197 |
| 8 5 1 5 | 1 2 2 1 | 2 16 | 688 | -0.007152 |
| 8 5 1 5 | 1 4 1 1 | 1 18 | 705 | 0.006466 |
| 8 5 1 5 | 1 4 2 1 | 2 18 | 706 | 0.008183 |
| 7 5 2 5 | 3 1 1 1 | 5 15 | 682 | 0.020384 |
| 6 5 3 5 | 2 1 1 1 | 7 15 | 684 | 0.019662 |
| 6 5 3 5 | 3 3 1 1 | 8 17 | 703 | 0.006852 |
| 4 5 5 5 | 1 1 1 1 | 9 15 | 686 | 0.008311 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9954
Printed all single excitations greater than 0.197908
Printed all double excitations greater than 0.005771
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 1471
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= 0.731633
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1262490409 3.4354111571
2 0.1559846124 4.2445572195
3 0.6354748881 17.2921513354
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -109.008764438801578
@@ 8 2 -108.979028867243386
@@ 8 3 -108.499538591582478
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.4354 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4700 %
Double Excitation Contribution (+/-): 0.0844 % / 0.4456 %
||T1||/||T2|| : 13.6990
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 6 | | 0.702027 |
| 7 2 | 1 1 | 3 | | 0.702027 |
+-----------------------------------------------------------------------------+
| 2 1 5 3 | 1 1 1 1 | 14 6 | (-) 250 | -0.016546 |
| 5 1 3 2 | 5 3 1 1 | 12 7 | (-) 458 | -0.016546 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9931
Printed all single excitations greater than 0.199469
Printed all double excitations greater than 0.014561
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.2446 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9699 %
Double Excitation Contribution (+/-): 0.1025 % / 0.9276 %
||T1||/||T2|| : 9.8019
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 6 | | -0.701127 |
| 7 2 | 1 1 | 3 | | 0.701128 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 211 | 0.028249 |
| 5 3 2 1 | 5 1 1 1 | 11 1 | (-) 172 | 0.035910 |
| 7 2 1 1 | 2 2 2 2 | 5 4 | (-) 406 | -0.028249 |
| 5 2 3 1 | 4 1 1 1 | 11 1 | (-) 367 | -0.035910 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9936
Printed all single excitations greater than 0.198967
Printed all double excitations greater than 0.020299
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.2922 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.0731 %
Double Excitation Contribution (+/-): 0.3873 % / 98.5396 %
||T1||/||T2|| : 0.1041
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 5 | 1 1 | 9 | | 0.036002 |
| 8 1 | 1 2 | 2 | | -0.095658 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 211 | -0.692611 |
| 7 2 1 1 | 2 2 2 2 | 5 4 | (-) 406 | -0.692614 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9848
Printed all single excitations greater than 0.020718
Printed all double excitations greater than 0.198924
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= 0.635475
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.129589 3.526304
2 0.159607 4.343115
3 0.639585 17.403984
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= 0.639585
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.129458 3.522726
2 0.159471 4.339421
3 0.639415 17.399360
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= 0.639415
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.129463 3.522870
2 0.159476 4.339574
3 0.639422 17.399548
Converged root to diff. -0.000007 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 3 -108.495591837194354
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.5229 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4677 %
Double Excitation Contribution (+/-): 0.0836 % / 0.4487 %
||T1||/||T2|| : 13.6698
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 6 | | 0.701961 |
| 7 2 | 1 1 | 3 | | 0.701961 |
+-----------------------------------------------------------------------------+
| 2 1 5 3 | 1 1 1 1 | 14 6 | (-) 250 | -0.016504 |
| 5 1 3 2 | 5 3 1 1 | 12 7 | (-) 458 | -0.016504 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9930
Printed all single excitations greater than 0.199467
Printed all double excitations greater than 0.014592
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.3396 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9738 %
Double Excitation Contribution (+/-): 0.1016 % / 0.9245 %
||T1||/||T2|| : 9.8210
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 6 | | -0.701084 |
| 7 2 | 1 1 | 3 | | 0.701084 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 211 | 0.027876 |
| 5 3 2 1 | 5 1 1 1 | 11 1 | (-) 172 | 0.035667 |
| 7 2 1 1 | 2 2 2 2 | 5 4 | (-) 406 | -0.027876 |
| 5 2 3 1 | 4 1 1 1 | 11 1 | (-) 367 | -0.035667 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9935
Printed all single excitations greater than 0.198971
Printed all double excitations greater than 0.020260
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.3995 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.0843 %
Double Excitation Contribution (+/-): 0.3870 % / 98.5287 %
||T1||/||T2|| : 0.1047
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 5 | 1 1 | 9 | | 0.036308 |
| 8 1 | 1 2 | 2 | | -0.096130 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 211 | -0.692482 |
| 7 2 1 1 | 2 2 2 2 | 5 4 | (-) 406 | -0.692485 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9847
Printed all single excitations greater than 0.020826
Printed all double excitations greater than 0.198913
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= 0.159476
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.140288 3.817418
2 0.171512 4.667071
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= 0.171512
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.140096 3.812195
2 0.171294 4.661148
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= 0.171294
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.140099 3.812289
2 0.171298 4.661252
Converged root to diff. -0.000004 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 2 -108.963715620973744
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8123 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4611 %
Double Excitation Contribution (+/-): 0.0808 % / 0.4581 %
||T1||/||T2|| : 13.5851
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 6 | | 0.701726 |
| 7 2 | 1 1 | 3 | | 0.701726 |
+-----------------------------------------------------------------------------+
| 2 1 5 3 | 1 1 1 1 | 14 6 | (-) 250 | -0.016334 |
| 5 1 3 2 | 5 3 1 1 | 12 7 | (-) 458 | -0.016334 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9927
Printed all single excitations greater than 0.199460
Printed all double excitations greater than 0.014682
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.6613 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9909 %
Double Excitation Contribution (+/-): 0.0987 % / 0.9104 %
||T1||/||T2|| : 9.9043
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 6 | | -0.700942 |
| 7 2 | 1 1 | 3 | | 0.700942 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 211 | 0.026545 |
| 5 3 2 1 | 5 1 1 1 | 11 1 | (-) 172 | 0.034740 |
| 7 2 1 1 | 2 2 2 2 | 5 4 | (-) 406 | -0.026545 |
| 5 2 3 1 | 4 1 1 1 | 11 1 | (-) 367 | -0.034740 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9932
Printed all single excitations greater than 0.198988
Printed all double excitations greater than 0.020091
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.140099
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.140592 3.825693
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.140592
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.140584 3.825487
Converged root to diff. 0.000008 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 1 -108.994429427399510
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8255 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4607 %
Double Excitation Contribution (+/-): 0.0807 % / 0.4586 %
||T1||/||T2|| : 13.5801
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 6 | | 0.701715 |
| 7 2 | 1 1 | 3 | | 0.701715 |
+-----------------------------------------------------------------------------+
| 2 1 5 3 | 1 1 1 1 | 14 6 | (-) 250 | -0.016325 |
| 5 1 3 2 | 5 3 1 1 | 12 7 | (-) 458 | -0.016325 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9926
Printed all single excitations greater than 0.199460
Printed all double excitations greater than 0.014688
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -108.6938446823
Total MP2 energy: -109.1638291345
Total CC2 energy: -109.1904222961
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.7040334 | 19.15772 | 154517.479 | 87.58 |
| ^1Ag | 2 | 0.8775015 | 23.87803 | 192589.325 | 45.55 |
| ^1Ag | 3 | 0.9096351 | 24.75243 | 199641.830 | 52.69 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.6463330 | 17.58762 | 141853.707 | 96.32 |
| ^3Ag | 2 | 0.8996222 | 24.47997 | 197444.253 | 84.25 |
| ^3Ag | 3 | 0.9153555 | 24.90809 | 200897.308 | 73.60 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.4755394 | 12.94009 | 104368.839 | 83.34 |
| ^1B3u | 2 | 0.9614827 | 26.16327 | 211021.049 | 79.37 |
| ^1B3u | 3 | 1.0298964 | 28.02491 | 226036.120 | 92.42 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.3947649 | 10.74210 | 86640.881 | 96.52 |
| ^3B3u | 2 | 0.9339973 | 25.41536 | 204988.714 | 89.41 |
| ^3B3u | 3 | 1.0021794 | 27.27069 | 219952.945 | 97.55 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.4755394 | 12.94009 | 104368.836 | 83.34 |
| ^1B2u | 2 | 0.9614837 | 26.16330 | 211021.282 | 79.37 |
| ^1B2u | 3 | 1.0298956 | 28.02489 | 226035.956 | 92.42 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.3947643 | 10.74208 | 86640.745 | 96.52 |
| ^3B2u | 2 | 0.9339963 | 25.41533 | 204988.501 | 89.41 |
| ^3B2u | 3 | 1.0021805 | 27.27072 | 219953.186 | 97.55 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.9096348 | 24.75242 | 199641.762 | 36.87 |
| ^1B1g | 2 | 0.9177165 | 24.97233 | 201415.478 | 36.68 |
| ^1B1g | 3 | 1.0118018 | 27.53253 | 222064.815 | 0.00 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.9153553 | 24.90809 | 200897.271 | 73.60 |
| ^3B1g | 2 | 0.9166118 | 24.94228 | 201173.036 | 69.48 |
| ^3B1g | 3 | 1.0118011 | 27.53251 | 222064.666 | 0.00 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.2782595 | 7.57183 | 61070.898 | 97.57 |
| ^1B1u | 2 | 0.3938674 | 10.71768 | 86443.908 | 96.79 |
| ^1B1u | 3 | 0.6151704 | 16.73964 | 135014.287 | 93.82 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.1564921 | 4.25837 | 34346.048 | 99.47 |
| ^3B1u | 2 | 0.2053361 | 5.58748 | 45066.064 | 99.44 |
| ^3B1u | 3 | 0.4349626 | 11.83593 | 95463.248 | 98.64 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.2431562 | 6.61662 | 53366.622 | 94.42 |
| ^1B2g | 2 | 0.5190794 | 14.12487 | 113924.768 | 97.73 |
| ^1B2g | 3 | 0.7715355 | 20.99455 | 169332.461 | 83.12 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.2038420 | 5.54682 | 44738.137 | 98.50 |
| ^3B2g | 2 | 0.4668941 | 12.70483 | 102471.407 | 99.38 |
| ^3B2g | 3 | 0.7466258 | 20.31672 | 163865.414 | 97.13 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.2431562 | 6.61662 | 53366.622 | 94.42 |
| ^1B3g | 2 | 0.5190794 | 14.12487 | 113924.768 | 97.73 |
| ^1B3g | 3 | 0.7715355 | 20.99455 | 169332.461 | 83.12 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.2038420 | 5.54682 | 44738.137 | 98.50 |
| ^3B3g | 2 | 0.4668941 | 12.70483 | 102471.407 | 99.38 |
| ^3B3g | 3 | 0.7466258 | 20.31672 | 163865.414 | 97.13 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.2495468 | 6.79052 | 54769.201 | 98.10 |
| ^1Au | 2 | 0.2782592 | 7.57182 | 61070.837 | 97.57 |
| ^1Au | 3 | 1.1303862 | 30.75937 | 248091.088 | 90.05 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.2053291 | 5.58729 | 45064.531 | 99.44 |
| ^3Au | 2 | 0.2443940 | 6.65030 | 53638.283 | 99.25 |
| ^3Au | 3 | 1.1230343 | 30.55932 | 246477.528 | 97.43 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -108.4863888516
2 ^1Ag -108.3129207582
3 ^1Ag -108.2807871785
1 ^3Ag -108.5440892464
2 ^3Ag -108.2908000786
3 ^3Ag -108.2750668031
1 ^1B3u -108.7148828732
2 ^1B3u -108.2289396434
3 ^1B3u -108.1605259424
1 ^3B3u -108.7956573903
2 ^3B3u -108.2564249839
3 ^3B3u -108.1882429315
1 ^1B2u -108.7148828855
2 ^1B2u -108.2289385796
3 ^1B2u -108.1605266905
1 ^3B2u -108.7956580104
2 ^3B2u -108.2564259552
3 ^3B2u -108.1882418319
1 ^1B1g -108.2807874909
2 ^1B1g -108.2727058460
3 ^1B1g -108.1786205404
1 ^3B1g -108.2750669692
2 ^3B1g -108.2738104931
3 ^3B1g -108.1786212205
1 ^1B1u -108.9121628070
2 ^1B1u -108.7965548676
3 ^1B1u -108.5752519330
1 ^3B1u -109.0339301860
2 ^3B1u -108.9850861996
3 ^3B1u -108.7554597287
1 ^1B2g -108.9472660705
2 ^1B2g -108.6713428533
3 ^1B2g -108.4188868273
1 ^3B2g -108.9865803428
2 ^3B2g -108.7235282073
3 ^3B2g -108.4437965268
1 ^1B3g -108.9472660705
2 ^1B3g -108.6713428533
3 ^1B3g -108.4188868273
1 ^3B3g -108.9865803428
2 ^3B3g -108.7235282073
3 ^3B3g -108.4437965268
1 ^1Au -108.9408754523
2 ^1Au -108.9121630837
3 ^1Au -108.0600361143
1 ^3Au -108.9850931844
2 ^3Au -108.9460282954
3 ^3Au -108.0673880366
Total SCF energy: -108.6938446823
Total RSTAR energy: -109.1904222961
Total CCSD energy: -109.1020051711
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.3310940 | 9.00953 | 72666.726 | 0.54 |
| ^1Ag | 2 | 0.3977262 | 10.82268 | 87290.819 | 0.00 |
| ^1Ag | 3 | 0.4749148 | 12.92309 | 104231.755 | 0.09 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.3298023 | 8.97438 | 72383.237 | 0.10 |
| ^3Ag | 2 | 0.5229442 | 14.23003 | 114772.976 | 4.20 |
| ^3Ag | 3 | 0.5291915 | 14.40003 | 116144.118 | 5.35 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.3995112 | 10.87125 | 87682.582 | 35.42 |
| ^1B3u | 2 | 0.5152737 | 14.02131 | 113089.499 | 31.38 |
| ^1B3u | 3 | 0.5436764 | 14.79419 | 119323.173 | 35.44 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.3760773 | 10.23358 | 82539.430 | 91.34 |
| ^3B3u | 2 | 0.3947243 | 10.74099 | 86631.971 | 2.11 |
| ^3B3u | 3 | 0.4600274 | 12.51798 | 100964.348 | 31.01 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.3995112 | 10.87125 | 87682.582 | 35.42 |
| ^1B2u | 2 | 0.5152736 | 14.02131 | 113089.490 | 31.38 |
| ^1B2u | 3 | 0.5436764 | 14.79419 | 119323.182 | 35.44 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.3760773 | 10.23359 | 82539.437 | 91.34 |
| ^3B2u | 2 | 0.3947243 | 10.74099 | 86631.959 | 2.11 |
| ^3B2u | 3 | 0.4600276 | 12.51799 | 100964.385 | 31.01 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.3977261 | 10.82268 | 87290.788 | 0.00 |
| ^1B1g | 2 | 0.4749149 | 12.92309 | 104231.763 | 0.05 |
| ^1B1g | 3 | 0.4831976 | 13.14848 | 106049.622 | 1.89 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.3298023 | 8.97438 | 72383.247 | 0.10 |
| ^3B1g | 2 | 0.3896589 | 10.60316 | 85520.247 | 0.35 |
| ^3B1g | 3 | 0.5007162 | 13.62518 | 109894.504 | 4.33 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.2257685 | 6.14347 | 49550.462 | 95.96 |
| ^1B1u | 2 | 0.3695544 | 10.05609 | 81107.815 | 96.11 |
| ^1B1u | 3 | 0.6626681 | 18.03212 | 145438.839 | 91.74 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.0788759 | 2.14632 | 17311.259 | 99.51 |
| ^3B1u | 2 | 0.1483897 | 4.03789 | 32567.766 | 99.43 |
| ^3B1u | 3 | 0.4035726 | 10.98177 | 88573.937 | 98.81 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.2189792 | 5.95873 | 48060.369 | 94.43 |
| ^1B2g | 2 | 0.4639673 | 12.62519 | 101829.040 | 95.96 |
| ^1B2g | 3 | 0.6473126 | 17.61427 | 142068.682 | 48.45 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.1726355 | 4.69765 | 37889.106 | 98.84 |
| ^3B2g | 2 | 0.4105701 | 11.17218 | 90109.714 | 99.13 |
| ^3B2g | 3 | 0.6473189 | 17.61444 | 142070.081 | 59.20 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.2189792 | 5.95873 | 48060.369 | 94.43 |
| ^1B3g | 2 | 0.4639673 | 12.62519 | 101829.040 | 95.96 |
| ^1B3g | 3 | 0.6473126 | 17.61427 | 142068.682 | 48.45 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.1726355 | 4.69765 | 37889.106 | 98.84 |
| ^3B3g | 2 | 0.4105701 | 11.17218 | 90109.714 | 99.13 |
| ^3B3g | 3 | 0.6473189 | 17.61444 | 142070.081 | 59.20 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.2040641 | 5.55287 | 44786.896 | 97.43 |
| ^1Au | 2 | 0.2257686 | 6.14347 | 49550.469 | 95.96 |
| ^1Au | 3 | 0.9492249 | 25.82972 | 208330.781 | 0.56 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.1483891 | 4.03787 | 32567.645 | 99.43 |
| ^3Au | 2 | 0.1862412 | 5.06788 | 40875.219 | 99.02 |
| ^3Au | 3 | 0.7316326 | 19.90874 | 160574.803 | 1.46 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -108.7709112006
2 ^1Ag -108.7042789334
3 ^1Ag -108.6270903450
1 ^3Ag -108.7722028753
2 ^3Ag -108.5790610118
3 ^3Ag -108.5728136280
1 ^1B3u -108.7024939273
2 ^1B3u -108.5867314960
3 ^1B3u -108.5583287862
1 ^3B3u -108.7259278526
2 ^3B3u -108.7072808659
3 ^3B3u -108.6419777490
1 ^1B2u -108.7024939281
2 ^1B2u -108.5867315354
3 ^1B2u -108.5583287455
1 ^3B2u -108.7259278218
2 ^3B2u -108.7072809173
3 ^3B2u -108.6419775811
1 ^1B1g -108.7042790721
2 ^1B1g -108.6270903111
3 ^1B1g -108.6188075358
1 ^3B1g -108.7722028282
2 ^3B1g -108.7123462512
3 ^3B1g -108.6012889656
1 ^1B1u -108.8762366525
2 ^1B1u -108.7324507686
3 ^1B1u -108.4393370574
1 ^3B1u -109.0231292694
2 ^3B1u -108.9536155075
3 ^3B1u -108.6984326136
1 ^1B2g -108.8830260159
2 ^1B2g -108.6380379208
3 ^1B2g -108.4546926189
1 ^3B2g -108.9293697014
2 ^3B2g -108.6914350990
3 ^3B2g -108.4546862460
1 ^1B3g -108.8830260159
2 ^1B3g -108.6380379208
3 ^1B3g -108.4546926189
1 ^3B3g -108.9293697014
2 ^3B3g -108.6914350990
3 ^3B3g -108.4546862460
1 ^1Au -108.8979410550
2 ^1Au -108.8762366188
3 ^1Au -108.1527802803
1 ^3Au -108.9536160629
2 ^3Au -108.9157639686
3 ^3Au -108.3703725283
Total SCF energy: -108.6938446823
Total RSTAR energy: -109.1020051711
Total CC3 energy: -109.1350134797
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.2775790 | 7.55331 | 60921.541 | 0.41 |
| ^1Ag | 2 | 0.3518565 | 9.57450 | 77223.567 | 0.00 |
| ^1Ag | 3 | 0.4116050 | 11.20034 | 90336.862 | 0.10 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.2799461 | 7.61772 | 61441.060 | 0.10 |
| ^3Ag | 2 | 0.4542823 | 12.36165 | 99703.434 | 1.92 |
| ^3Ag | 3 | 0.4562213 | 12.41441 | 100128.991 | 2.72 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.3393634 | 9.23455 | 74481.658 | 16.35 |
| ^1B3u | 2 | 0.4054787 | 11.03364 | 88992.283 | 0.02 |
| ^1B3u | 3 | 0.4492682 | 12.22521 | 98602.978 | 5.02 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.3194439 | 8.69251 | 70109.823 | 4.11 |
| ^3B3u | 2 | 0.3428599 | 9.32969 | 75249.060 | 56.30 |
| ^3B3u | 3 | 0.3738717 | 10.17357 | 82055.348 | 0.13 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.3393634 | 9.23455 | 74481.658 | 16.35 |
| ^1B2u | 2 | 0.4054787 | 11.03364 | 88992.283 | 0.02 |
| ^1B2u | 3 | 0.4492682 | 12.22521 | 98602.978 | 5.02 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.3194439 | 8.69251 | 70109.823 | 4.11 |
| ^3B2u | 2 | 0.3428599 | 9.32969 | 75249.060 | 56.30 |
| ^3B2u | 3 | 0.3738717 | 10.17357 | 82055.347 | 0.13 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.3518552 | 9.57447 | 77223.293 | 0.00 |
| ^1B1g | 2 | 0.4116053 | 11.20035 | 90336.910 | 0.05 |
| ^1B1g | 3 | 0.4281620 | 11.65088 | 93970.691 | 0.93 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.2799480 | 7.61777 | 61441.482 | 0.10 |
| ^3B1g | 2 | 0.3316087 | 9.02353 | 72779.691 | 0.28 |
| ^3B1g | 3 | 0.4329927 | 11.78233 | 95030.918 | 1.05 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.2046622 | 5.56914 | 44918.161 | 96.36 |
| ^1B1u | 2 | 0.3046289 | 8.28937 | 66858.315 | 96.71 |
| ^1B1u | 3 | 0.5798197 | 15.77770 | 127255.716 | 91.08 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.0822657 | 2.23856 | 18055.237 | 99.48 |
| ^3B1u | 2 | 0.1405890 | 3.82562 | 30855.717 | 99.46 |
| ^3B1u | 3 | 0.3960248 | 10.77638 | 86917.406 | 98.60 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.2095579 | 5.70236 | 45992.650 | 94.00 |
| ^1B2g | 2 | 0.4436854 | 12.07329 | 97377.690 | 95.20 |
| ^1B2g | 3 | 0.5834456 | 15.87636 | 128051.517 | 34.20 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.1658750 | 4.51369 | 36405.352 | 98.78 |
| ^3B2g | 2 | 0.3963656 | 10.78566 | 86992.197 | 99.02 |
| ^3B2g | 3 | 0.5654095 | 15.38558 | 124093.051 | 15.74 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.2095579 | 5.70236 | 45992.650 | 94.00 |
| ^1B3g | 2 | 0.4436854 | 12.07329 | 97377.690 | 95.20 |
| ^1B3g | 3 | 0.5834456 | 15.87636 | 128051.517 | 34.20 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.1658750 | 4.51369 | 36405.352 | 98.78 |
| ^3B3g | 2 | 0.3963656 | 10.78566 | 86992.197 | 99.02 |
| ^3B3g | 3 | 0.5654095 | 15.38558 | 124093.051 | 15.74 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.1855325 | 5.04860 | 40719.677 | 97.92 |
| ^1Au | 2 | 0.2046610 | 5.56911 | 44917.898 | 96.36 |
| ^1Au | 3 | 0.7988440 | 21.73765 | 175325.992 | 0.75 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.1405841 | 3.82549 | 30854.633 | 99.46 |
| ^3Au | 2 | 0.1712979 | 4.66125 | 37595.534 | 98.99 |
| ^3Au | 3 | 0.6394216 | 17.39955 | 140336.828 | 1.08 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -108.8574345108
2 ^1Ag -108.7831570169
3 ^1Ag -108.7234084472
1 ^3Ag -108.8550674112
2 ^3Ag -108.6807312046
3 ^3Ag -108.6787922222
1 ^1B3u -108.7956500730
2 ^1B3u -108.7295347991
3 ^1B3u -108.6857452522
1 ^3B3u -108.8155696197
2 ^3B3u -108.7921535323
3 ^3B3u -108.7611418034
1 ^1B2u -108.7956500730
2 ^1B2u -108.7295347990
3 ^1B2u -108.6857452508
1 ^3B2u -108.8155696197
2 ^3B2u -108.7921535323
3 ^3B2u -108.7611418059
1 ^1B1g -108.7831582655
2 ^1B1g -108.7234082263
3 ^1B1g -108.7068515056
1 ^3B1g -108.8550654875
2 ^3B1g -108.8034048059
3 ^3B1g -108.7020207517
1 ^1B1u -108.9303512768
2 ^1B1u -108.8303845796
3 ^1B1u -108.5551937674
1 ^3B1u -109.0527477647
2 ^3B1u -108.9944244854
3 ^3B1u -108.7389886338
1 ^1B2g -108.9254555472
2 ^1B2g -108.6913280756
3 ^1B2g -108.5515678347
1 ^3B2g -108.9691384891
2 ^3B2g -108.7386478613
3 ^3B2g -108.5696039319
1 ^1B3g -108.9254555472
2 ^1B3g -108.6913280756
3 ^1B3g -108.5515678347
1 ^3B3g -108.9691384891
2 ^3B3g -108.7386478613
3 ^3B3g -108.5696039319
1 ^1Au -108.9494809786
2 ^1Au -108.9303524749
3 ^1Au -108.3361694759
1 ^3Au -108.9944294274
2 ^3Au -108.9637156210
3 ^3Au -108.4955918372
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 1486.363 295.183
Date and time (Linux) : Wed Oct 9 09:17:19 2019
Host name : nazare014.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 24 minutes 47 seconds
Total wall time used in DALTON: 4 minutes 55 seconds
Date and time (Linux) : Wed Oct 9 09:17:19 2019
Host name : nazare014.cluster
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