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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 08:59:21 2019
Host name : nazare024.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 1.000
*******************************************************************
*********** 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 0.50000000 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 0.5000000000
N / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -0.5000000000
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: 0.529177 0.000000
Max interatomic separation is 0.5292 Angstrom ( 1.0000 Bohr)
between atoms 2 and 1, "N _2" and "N _1".
Min YX interatomic separation is 0.5292 Angstrom ( 1.0000 Bohr)
@ WARNING: Number of short HX and YX bond lengths: 0 1
@ WARNING: If not intentional, maybe your coordinates were in Angstrom,
@ WARNING: but "Angstrom" was not specified in .mol file
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: N _2 N _1 0.529177
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 1.960630 0.000000 1.000000 0.000000
IC 1.960630 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 257763.57 MHz ( 8.598067 cm-1)
@ Nuclear repulsion energy : 49.000000000000 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: 0.06 seconds
Total wall time used in HERMIT: 0.06 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
-16.348879 -1.433010 -0.191877
Huckel EHT eigenvalues for symmetry : 2
-0.789252
Huckel EHT eigenvalues for symmetry : 3
-0.789252
Huckel EHT eigenvalues for symmetry : 5
-15.543917 -0.747379 -0.012537
Huckel EHT eigenvalues for symmetry : 6
-0.228148
Huckel EHT eigenvalues for symmetry : 7
-0.228148
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Oct 9 08:59:21 2019
Host name : nazare024.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 | 2 1 1 0 2 0 1 0
Maximum number of Fock iterations 0
Maximum number of DIIS iterations 60
Maximum number of QC-SCF iterations 60
Threshold for SCF convergence 1.00D-06
Changes of defaults for CC:
---------------------------
-Iterative triple excitations included
-Implicit frozen core calculation
-Excitation energies calculated
***********************************************
***** DIIS acceleration of SCF iterations *****
***********************************************
C1-DIIS algorithm; max error vectors = 8
Automatic occupation of symmetries with 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 -100.742862489 6.20D+00 -1.01D+02 2 1 1 0 2 0 1 0
Virial theorem: -V/T = 1.898018
@ MULPOP N _1 0.00; N _2 0.00;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -104.039518966 1.94D+00 -3.30D+00 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 1.835532
@ MULPOP N _1 -0.00; N _2 -0.00;
2 Level shift: doubly occupied orbital energies shifted by -1.00D-01
-----------------------------------------------------------------------------
@ 3 -104.156689366 3.08D-01 -1.17D-01 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 1.859828
@ MULPOP N _1 0.00; N _2 0.00;
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 4 -104.162969585 5.23D-02 -6.28D-03 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 1.862098
@ MULPOP N _1 0.00; N _2 0.00;
-----------------------------------------------------------------------------
@ 5 -104.163264920 9.41D-03 -2.95D-04 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 1.862361
@ MULPOP N _1 -0.00; N _2 -0.00;
-----------------------------------------------------------------------------
@ 6 -104.163271600 7.68D-04 -6.68D-06 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 1.862315
@ MULPOP N _1 0.00; N _2 0.00;
-----------------------------------------------------------------------------
@ 7 -104.163271650 1.11D-04 -5.00D-08 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 1.862316
@ MULPOP N _1 0.00; N _2 0.00;
-----------------------------------------------------------------------------
@ 8 -104.163271651 6.34D-06 -8.55D-10 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 1.862315
@ MULPOP N _1 0.00; N _2 0.00;
-----------------------------------------------------------------------------
@ 9 -104.163271651 5.13D-07 -3.58D-12 3 1 1 0 2 0 0 0
@ *** DIIS converged in 9 iterations !
@ Converged SCF energy, gradient: -104.163271650743 5.13D-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 -16.24011788 -1.48997563 -0.59125709 0.71250652 0.87190119
1.68314654 3.08204447 3.83768232
2 B3u -1.11332201 0.61127724 2.74855065
3 B2u -1.11332201 0.61127724 2.74855065
4 B1g 1.68314654
5 B1u -15.71614131 -0.55448946 0.60792147 1.66551651 2.71175329
2.81093227 4.73549077 14.12134132
6 B2g 0.52090085 1.41228839 4.55009393
7 B3g 0.52090085 1.41228839 4.55009393
8 Au 2.81093227
E(LUMO) : 0.52090085 au (symmetry 6)
- E(HOMO) : -0.55448946 au (symmetry 5)
------------------------------------------
gap : 1.07539030 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.027 0.007
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep Ag in D2h )
@ Total charge of molecule: 0
@ Final HF energy: -104.163271650743
@ Nuclear repulsion: 49.000000000000
@ Electronic energy: -153.163271650743
@ Final gradient norm: 0.000000512555
Date and time (Linux) : Wed Oct 9 08:59:21 2019
Host name : nazare024.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 0.6706 -0.1896 0.2185 -0.0039 -0.2300 0.0000 0.8770
2 N :s -0.0521 0.5071 0.4517 0.0367 -1.1049 0.0000 1.9978
3 N :s 0.0325 -0.1616 0.0846 0.4173 1.6344 -0.0000 -1.5530
4 N :pz -0.0538 -0.4727 1.0111 -0.5699 -0.0947 0.0000 0.9247
5 N :pz 0.0182 0.2120 -0.2163 1.9753 -0.6464 -0.0000 0.8147
6 N :dxx -0.0018 0.0105 -0.0119 -0.0034 -0.1194 -0.2740 0.3140
7 N :dyy -0.0018 0.0105 -0.0119 -0.0034 -0.1194 0.2740 0.3140
8 N :dzz 0.0173 0.0503 -0.0987 -0.0660 -0.2712 -0.0000 -0.6964
Orbital 8
1 N :s 0.9130
2 N :s 4.1640
3 N :s -1.6589
4 N :pz 1.2138
5 N :pz -0.3823
6 N :dxx -0.4374
7 N :dyy -0.4374
8 N :dzz -1.0783
Molecular orbitals for symmetry species 2 (B3u)
------------------------------------------------
Orbital 1 2 3
1 N :px 0.7470 0.6009 0.6845
2 N :px -0.2854 -0.8882 -0.4590
3 N :dxz -0.0483 -0.0359 0.8947
Molecular orbitals for symmetry species 3 (B2u)
------------------------------------------------
Orbital 1 2 3
1 N :py 0.7470 0.6009 0.6845
2 N :py -0.2854 -0.8882 -0.4590
3 N :dyz -0.0483 -0.0359 0.8947
Molecular orbitals for symmetry species 4 (B1g)
------------------------------------------------
Orbital 1
1 N :dxy 0.5481
Molecular orbitals for symmetry species 5 (B1u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :s 0.7334 -0.0121 -0.0338 0.3601 0.0880 0.0000 0.0183
2 N :s 0.0449 0.5275 0.2434 1.4969 -0.0125 -0.0000 1.5818
3 N :s 0.0414 -0.6433 30.3592 -42.1389 14.9558 0.0000 29.2105
4 N :pz -0.0196 0.4014 0.1172 1.2232 0.3069 0.0000 -0.6809
5 N :pz -0.0054 0.1881 -7.8531 8.7684 -3.6969 -0.0000 -6.1616
6 N :dxx -0.0030 0.0067 -0.0587 0.2134 -0.4268 -0.6105 -1.0211
7 N :dyy -0.0030 0.0067 -0.0587 0.2134 -0.4268 0.6105 -1.0211
8 N :dzz -0.0005 0.0041 0.0016 0.1319 0.3763 0.0000 -0.7187
Orbital 8
1 N :s 4.4182
2 N :s 14.3119
3 N :s -4.7825
4 N :pz -5.0998
5 N :pz 1.5930
6 N :dxx -0.7022
7 N :dyy -0.7022
8 N :dzz 0.1151
Molecular orbitals for symmetry species 6 (B2g)
------------------------------------------------
Orbital 1 2 3
1 N :px 0.3864 -0.8809 -3.1805
2 N :px 1.8020 2.0824 0.5715
3 N :dxz -0.0213 -0.4150 1.4964
Molecular orbitals for symmetry species 7 (B3g)
------------------------------------------------
Orbital 1 2 3
1 N :py 0.3864 -0.8809 -3.1805
2 N :py 1.8020 2.0824 0.5715
3 N :dyz -0.0213 -0.4150 1.4964
Molecular orbitals for symmetry species 8 (Au )
------------------------------------------------
Orbital 1
1 N :dxy 1.2211
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 08:59:21 2019
Host name : nazare024.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
NOTE: 1 warnings have been issued.
Check output, result, and error files for "WARNING".
.---------------------------------------.
| 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 -16.2401
Freezing HF-orbital 16 of symmetry 5 and with orbital energy -15.7161
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 : -104.3519770288926907
Iter. 1: Coupled cluster CC2 energy : -104.3519465354659985
Iter. 2: Coupled cluster CC2 energy : -104.3526228749260696
Iter. 3: Coupled cluster CC2 energy : -104.3526710254261189
Iter. 4: Coupled cluster CC2 energy : -104.3526665079408957
Iter. 5: Coupled cluster CC2 energy : -104.3526666761758719
Iter. 6: Coupled cluster CC2 energy : -104.3526667587764791
Iter. 7: Coupled cluster CC2 energy : -104.3526667583563068
CC2 energy converged to within 0.10D-07 is -104.352666758356
Final 2-norm of the CC vector function: 7.76807289D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -104.1632716507
Total MP2 energy: -104.3519770289
Total CC2 energy: -104.3526667584
+--------------------------------------------+
! 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. 15
Start vector guessed from diagonal
... selected element no. 6
Start vector guessed from diagonal
... selected element no. 7
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8371278454 22.7794074347
2 0.9252867967 25.1783345288
3 1.0208062465 27.7775509776
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -103.515538912930850
@@ 1 2 -103.427379961678909
@@ 1 3 -103.331860511848973
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.7794 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6836 %
Double Excitation Contribution : 2.3164 %
||T1||/||T2|| : 6.4939
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 | | 0.977340 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 1 2 | 15 6 | 111 | -0.051385 |
| 5 5 5 5 | 1 1 1 1 | 15 15 | 120 | 0.056166 |
| 6 5 2 1 | 1 1 1 2 | 13 7 | 505 | 0.034272 |
| 6 5 2 1 | 2 1 1 2 | 14 7 | 518 | -0.035536 |
| 7 5 3 1 | 1 1 1 2 | 16 7 | 547 | 0.034272 |
| 7 5 3 1 | 2 1 1 2 | 17 7 | 563 | -0.035536 |
| 1 5 5 1 | 2 1 1 2 | 20 7 | 617 | -0.033805 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9834
Printed all single excitations greater than 0.197670
Printed all double excitations greater than 0.030440
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.1783 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1750 %
Double Excitation Contribution : 2.8250 %
||T1||/||T2|| : 5.8650
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 | | 0.965671 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 6 6 | 21 | -0.066547 |
| 5 1 5 1 | 1 1 1 2 | 15 6 | 111 | 0.057357 |
| 1 5 5 1 | 1 1 1 2 | 19 7 | 598 | 0.044980 |
| 1 6 5 2 | 1 1 1 1 | 19 13 | 604 | 0.035820 |
| 1 6 5 2 | 1 2 1 1 | 19 14 | 605 | -0.035409 |
| 1 7 5 3 | 1 1 1 1 | 19 16 | 607 | 0.035820 |
| 1 7 5 3 | 1 2 1 1 | 19 17 | 608 | -0.035409 |
| 1 1 5 5 | 2 1 1 1 | 20 19 | 629 | -0.041656 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9742
Printed all single excitations greater than 0.197155
Printed all double excitations greater than 0.033616
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.7776 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4026 %
Double Excitation Contribution : 2.5974 %
||T1||/||T2|| : 6.1237
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 7 | | 0.977003 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 7 6 | 27 | -0.038992 |
| 2 1 2 1 | 1 2 1 2 | 11 7 | 62 | 0.035363 |
| 3 1 3 1 | 1 2 1 2 | 13 7 | 85 | 0.035363 |
| 5 1 5 1 | 1 2 1 2 | 15 7 | 112 | 0.036196 |
| 6 2 5 1 | 1 1 1 2 | 11 3 | 268 | 0.037832 |
| 7 3 5 1 | 1 1 1 2 | 11 3 | 359 | 0.037832 |
| 1 6 5 2 | 2 2 1 1 | 20 14 | 624 | -0.032649 |
| 1 7 5 3 | 2 2 1 1 | 20 17 | 627 | -0.032649 |
| 1 1 5 5 | 2 2 1 1 | 20 20 | 630 | -0.037808 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9830
Printed all single excitations greater than 0.197385
Printed all double excitations greater than 0.032233
--------------------------
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. 15
Start vector guessed from diagonal
... selected element no. 6
Start vector guessed from diagonal
... selected element no. 7
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7130777271 19.4038320047
2 0.8837879834 24.0490943762
3 0.9648880852 26.2559404059
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -103.639589031217170
@@ 1 2 -103.468878774964637
@@ 1 3 -103.387778673160710
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.4038 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6840 %
Double Excitation Contribution (+/-): 0.0990 % / 0.2171 %
||T1||/||T2|| : 17.7604
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 | | -0.535505 |
| 5 5 | 1 1 | 15 | | 0.821743 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 1 2 | 15 6 | (+) 111 | -0.016860 |
| 5 5 5 5 | 2 1 1 1 | 16 15 | (-) 135 | 0.012333 |
| 1 5 5 1 | 2 1 1 2 | 20 7 | (-) 617 | -0.012129 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9811
Printed all single excitations greater than 0.199684
Printed all double excitations greater than 0.011243
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.0491 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9028 %
Double Excitation Contribution (+/-): 0.3253 % / 0.7719 %
||T1||/||T2|| : 9.4941
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 | | 0.813905 |
| 5 5 | 1 1 | 15 | | 0.549169 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 1 2 | 15 6 | (-) 111 | 0.037967 |
| 1 5 5 1 | 2 1 1 2 | 20 7 | (-) 617 | -0.022460 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9828
Printed all single excitations greater than 0.198900
Printed all double excitations greater than 0.020950
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.2559 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1705 %
Double Excitation Contribution (+/-): 0.2515 % / 0.5780 %
||T1||/||T2|| : 10.9341
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 | | -0.203688 |
| 1 1 | 2 2 | 7 | | 0.968288 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 7 6 | (-) 27 | 0.028231 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9899
Printed all single excitations greater than 0.199169
Printed all double excitations greater than 0.018215
*******************************************************************************
--------------------------
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. 3
Start vector guessed from diagonal
... selected element no. 5
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7223142857 19.6551715493
2 0.7697168520 20.9450609921
3 1.3947803953 37.9539052250
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -103.630352472626214
@@ 2 2 -103.582949906376484
@@ 2 3 -102.957886363058833
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.6552 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8473 %
Double Excitation Contribution : 2.1527 %
||T1||/||T2|| : 6.7420
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 | | 0.979596 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 3 3 1 1 | 7 17 | 215 | 0.032738 |
| 1 5 2 5 | 4 3 1 1 | 8 17 | 216 | 0.032823 |
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.045926 |
| 5 5 2 1 | 2 6 1 1 | 8 6 | 434 | -0.036279 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | 0.034835 |
| 5 5 2 1 | 5 6 1 1 | 11 6 | 437 | -0.035551 |
| 2 5 5 1 | 1 6 1 1 | 14 6 | 440 | -0.043862 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9847
Printed all single excitations greater than 0.197836
Printed all double excitations greater than 0.029344
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.9451 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4942 %
Double Excitation Contribution : 2.5058 %
||T1||/||T2|| : 6.2375
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 | | 0.979411 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 5 1 1 | 1 5 | 53 | 0.032345 |
| 2 1 1 1 | 1 5 2 1 | 3 5 | 55 | 0.041487 |
| 2 1 1 1 | 2 5 2 1 | 4 5 | 56 | 0.033177 |
| 1 1 2 1 | 3 4 1 1 | 7 4 | 46 | -0.049910 |
| 1 1 2 1 | 4 4 1 1 | 8 4 | 47 | -0.055176 |
| 6 1 5 1 | 2 4 1 1 | 12 4 | 51 | 0.037022 |
| 6 1 1 5 | 1 4 1 1 | 1 22 | 667 | -0.032612 |
| 6 1 1 5 | 1 4 2 1 | 4 22 | 670 | -0.039307 |
| 8 1 3 5 | 1 3 1 1 | 13 21 | 664 | -0.032431 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9868
Printed all single excitations greater than 0.197478
Printed all double excitations greater than 0.031660
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 37.9539 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1764 %
Double Excitation Contribution : 2.8236 %
||T1||/||T2|| : 5.8665
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 | | 0.960803 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 3 1 2 | 2 8 | 93 | 0.038116 |
| 2 1 1 1 | 2 3 2 2 | 4 8 | 95 | 0.061615 |
| 1 1 2 1 | 4 2 1 2 | 8 7 | 86 | -0.073754 |
| 6 1 5 1 | 3 2 1 2 | 13 7 | 91 | 0.043926 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9673
Printed all single excitations greater than 0.197156
Printed all double excitations greater than 0.033607
*******************************************************************************
--------------------------
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. 3
Start vector guessed from diagonal
... selected element no. 5
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6196358544 16.8611493056
2 0.7493197802 20.3900284364
3 1.3712550321 37.3137475296
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -103.733030903908656
@@ 2 2 -103.603346978111901
@@ 2 3 -102.981411726209359
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.8611 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5470 %
Double Excitation Contribution (+/-): 0.1076 % / 0.3454 %
||T1||/||T2|| : 14.8242
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 | | -0.219884 |
| 6 5 | 1 1 | 11 | | 0.963137 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 3 3 1 1 | 7 17 | (-) 215 | -0.013956 |
| 5 5 2 1 | 2 6 1 1 | 8 6 | (-) 434 | 0.015262 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | -0.014555 |
| 5 5 2 1 | 5 6 1 1 | 11 6 | (-) 437 | 0.015807 |
| 2 5 5 1 | 1 6 1 1 | 14 6 | (-) 440 | 0.017073 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9885
Printed all single excitations greater than 0.199546
Printed all double excitations greater than 0.013461
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.3900 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2499 %
Double Excitation Contribution (+/-): 0.2043 % / 0.5458 %
||T1||/||T2|| : 11.5025
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 | | 0.969230 |
| 6 5 | 1 1 | 11 | | 0.210498 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 5 2 1 | 3 5 | (-) 55 | -0.019914 |
| 1 1 2 1 | 3 4 1 1 | 7 4 | (-) 46 | 0.024052 |
| 6 1 1 5 | 1 4 2 1 | 4 22 | (-) 670 | 0.019467 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9925
Printed all single excitations greater than 0.199248
Printed all double excitations greater than 0.017322
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 37.3137 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1998 %
Double Excitation Contribution (+/-): 0.2090 % / 0.5912 %
||T1||/||T2|| : 11.1341
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 | | 0.778549 |
| 1 2 | 2 1 | 6 | | 0.266246 |
| 6 5 | 2 1 | 12 | | 0.537425 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 3 2 2 | 4 8 | (-) 95 | -0.025159 |
| 1 1 2 1 | 4 2 1 2 | 8 7 | (-) 86 | 0.024345 |
| 6 1 5 1 | 3 2 1 2 | 13 7 | (-) 91 | -0.017974 |
| 6 5 5 5 | 1 2 1 1 | 11 16 | (-) 206 | 0.023037 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9838
Printed all single excitations greater than 0.199198
Printed all double excitations greater than 0.017891
*******************************************************************************
--------------------------
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. 3
Start vector guessed from diagonal
... selected element no. 6
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7223142860 19.6551715559
2 0.7697168521 20.9450609954
3 1.3947803949 37.9539052135
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -103.630352472385880
@@ 3 2 -103.582949906254242
@@ 3 3 -102.957886363479517
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.6552 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8473 %
Double Excitation Contribution : 2.1527 %
||T1||/||T2|| : 6.7420
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 | | 0.979596 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 2 3 1 1 | 7 17 | 215 | 0.032738 |
| 1 5 3 5 | 3 3 1 1 | 8 17 | 216 | 0.032823 |
| 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.034835 |
| 5 5 3 1 | 1 6 1 1 | 8 6 | 434 | -0.035551 |
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | 0.045926 |
| 5 5 3 1 | 4 6 1 1 | 11 6 | 437 | -0.036279 |
| 3 5 5 1 | 1 6 1 1 | 14 6 | 440 | -0.043862 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9847
Printed all single excitations greater than 0.197836
Printed all double excitations greater than 0.029344
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.9451 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4942 %
Double Excitation Contribution : 2.5058 %
||T1||/||T2|| : 6.2375
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 | | 0.979411 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 5 1 1 | 1 5 | 53 | 0.037022 |
| 3 1 1 1 | 1 5 2 1 | 3 5 | 55 | 0.041487 |
| 3 1 1 1 | 2 5 2 1 | 4 5 | 56 | 0.033177 |
| 1 1 3 1 | 2 4 1 1 | 7 4 | 46 | -0.049910 |
| 1 1 3 1 | 3 4 1 1 | 8 4 | 47 | -0.055176 |
| 7 1 5 1 | 2 4 1 1 | 12 4 | 51 | 0.032345 |
| 7 1 1 5 | 1 4 1 1 | 1 22 | 667 | -0.032431 |
| 7 1 1 5 | 1 4 2 1 | 4 22 | 670 | -0.039307 |
| 5 1 3 5 | 6 3 1 1 | 13 21 | 664 | -0.032612 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9868
Printed all single excitations greater than 0.197478
Printed all double excitations greater than 0.031660
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 37.9539 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1764 %
Double Excitation Contribution : 2.8236 %
||T1||/||T2|| : 5.8665
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 | | 0.960803 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 4 1 2 | 2 9 | 106 | -0.073754 |
| 1 1 3 1 | 2 4 1 2 | 7 9 | 111 | 0.038116 |
| 1 1 3 1 | 4 4 1 2 | 9 9 | 113 | 0.043926 |
| 7 1 5 1 | 1 4 1 2 | 11 9 | 115 | 0.061615 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9673
Printed all single excitations greater than 0.197156
Printed all double excitations greater than 0.033607
*******************************************************************************
--------------------------
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. 3
Start vector guessed from diagonal
... selected element no. 6
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6196358546 16.8611493107
2 0.7493197805 20.3900284430
3 1.3712550320 37.3137475260
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -103.733030903722238
@@ 3 2 -103.603346977867972
@@ 3 3 -102.981411726342657
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.8611 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5470 %
Double Excitation Contribution (+/-): 0.1076 % / 0.3454 %
||T1||/||T2|| : 14.8242
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 | | -0.219884 |
| 7 5 | 1 1 | 11 | | 0.963137 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 2 3 1 1 | 7 17 | (-) 215 | -0.013956 |
| 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.014555 |
| 5 5 3 1 | 1 6 1 1 | 8 6 | (-) 434 | 0.015807 |
| 5 5 3 1 | 4 6 1 1 | 11 6 | (-) 437 | 0.015262 |
| 3 5 5 1 | 1 6 1 1 | 14 6 | (-) 440 | 0.017073 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9885
Printed all single excitations greater than 0.199546
Printed all double excitations greater than 0.013461
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.3900 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2499 %
Double Excitation Contribution (+/-): 0.2043 % / 0.5458 %
||T1||/||T2|| : 11.5025
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 | | 0.969230 |
| 7 5 | 1 1 | 11 | | 0.210498 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 5 2 1 | 3 5 | (-) 55 | -0.019914 |
| 1 1 3 1 | 2 4 1 1 | 7 4 | (-) 46 | 0.024052 |
| 7 1 1 5 | 1 4 2 1 | 4 22 | (-) 670 | 0.019467 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9925
Printed all single excitations greater than 0.199248
Printed all double excitations greater than 0.017322
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 37.3137 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1998 %
Double Excitation Contribution (+/-): 0.2090 % / 0.5912 %
||T1||/||T2|| : 11.1341
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 | | 0.778549 |
| 1 3 | 2 1 | 7 | | 0.266246 |
| 7 5 | 2 1 | 12 | | 0.537425 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 4 1 2 | 2 9 | (-) 106 | 0.024345 |
| 1 1 3 1 | 4 4 1 2 | 9 9 | (-) 113 | -0.017974 |
| 7 1 5 1 | 1 4 1 2 | 11 9 | (-) 115 | -0.025159 |
| 7 5 5 5 | 1 2 1 1 | 11 16 | (-) 206 | 0.023037 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9838
Printed all single excitations greater than 0.199198
Printed all double excitations greater than 0.017891
*******************************************************************************
--------------------------
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. 3
Start vector guessed from diagonal
... selected element no. 5
Start vector guessed from diagonal
... selected element no.148
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.2605654419 34.3017305600
2 1.2688973417 34.5284530882
3 1.6949829267 46.1228316488
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -103.092101316503886
@@ 4 2 -103.083769416649289
@@ 4 3 -102.657683831619238
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 34.3017 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7707 %
Double Excitation Contribution : 2.2293 %
||T1||/||T2|| : 6.6224
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 | | 0.699138 |
| 3 2 | 1 1 | 3 | | 0.699138 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 3 2 2 | 2 8 | 220 | 0.035212 |
| 3 1 2 1 | 2 2 1 2 | 4 7 | 215 | -0.038073 |
| 3 1 2 1 | 2 3 1 2 | 4 8 | 222 | 0.032643 |
| 2 1 3 1 | 2 3 1 2 | 6 8 | 224 | 0.032359 |
| 4 3 1 3 | 1 1 2 1 | 2 13 | 255 | -0.038073 |
| 4 3 1 3 | 1 2 2 1 | 2 14 | 262 | 0.035212 |
| 3 3 2 3 | 2 2 1 1 | 4 14 | 264 | 0.032359 |
| 8 3 5 3 | 1 1 1 1 | 7 13 | 260 | 0.032643 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9936
Printed all single excitations greater than 0.197758
Printed all double excitations greater than 0.029862
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 34.5285 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8448 %
Double Excitation Contribution : 2.1552 %
||T1||/||T2|| : 6.7380
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 | | -0.699441 |
| 3 2 | 1 1 | 3 | | 0.699441 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 3 2 2 | 2 8 | 220 | 0.030645 |
| 3 1 2 1 | 2 2 1 2 | 4 7 | 215 | -0.038274 |
| 3 1 2 1 | 2 3 1 2 | 4 8 | 222 | 0.030645 |
| 2 1 3 1 | 2 3 1 2 | 6 8 | 224 | 0.032549 |
| 4 3 1 3 | 1 1 2 1 | 2 13 | 255 | 0.038274 |
| 4 3 1 3 | 1 2 2 1 | 2 14 | 262 | -0.030645 |
| 3 3 2 3 | 2 2 1 1 | 4 14 | 264 | -0.032549 |
| 8 3 5 3 | 1 1 1 1 | 7 13 | 260 | -0.030645 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9936
Printed all single excitations greater than 0.197833
Printed all double excitations greater than 0.029361
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 46.1228 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0110 %
Double Excitation Contribution : 1.9890 %
||T1||/||T2|| : 7.0197
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 2 | | 0.985524 |
+-----------------------------------------------------------------------------+
| 7 6 1 1 | 1 1 2 2 | 4 4 | 358 | -0.051391 |
| 8 1 1 5 | 1 5 2 1 | 2 23 | 734 | 0.028864 |
| 7 1 2 5 | 1 5 1 1 | 3 23 | 735 | -0.030566 |
| 6 1 3 5 | 3 4 1 1 | 8 22 | 731 | 0.028864 |
| 6 1 3 5 | 1 5 1 1 | 6 23 | 738 | -0.035444 |
| 4 1 5 5 | 1 4 1 1 | 9 22 | 732 | -0.030566 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9893
Printed all single excitations greater than 0.198001
Printed all double excitations greater than 0.028206
*******************************************************************************
--------------------------
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. 3
Start vector guessed from diagonal
... selected element no. 5
Start vector guessed from diagonal
... selected element no.889
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.2446812079 33.8694985669
2 1.2709194712 34.5834780321
3 1.6842763199 45.8314900556
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -103.107985550462217
@@ 4 2 -103.081747287107191
@@ 4 3 -102.668390438492679
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 33.8695 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3231 %
Double Excitation Contribution (+/-): 0.1921 % / 0.4848 %
||T1||/||T2|| : 12.1130
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 | | 0.704542 |
| 3 2 | 1 1 | 3 | | 0.704542 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 2 2 1 2 | 4 7 | (+) 215 | -0.016787 |
| 3 1 2 1 | 2 2 1 2 | 4 7 | (-) 215 | 0.019021 |
| 4 3 1 3 | 1 1 2 1 | 2 13 | (+) 255 | -0.016787 |
| 4 3 1 3 | 1 1 2 1 | 2 13 | (-) 255 | 0.019021 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9970
Printed all single excitations greater than 0.199322
Printed all double excitations greater than 0.016455
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 34.5835 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2624 %
Double Excitation Contribution (+/-): 0.1967 % / 0.5410 %
||T1||/||T2|| : 11.6003
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 | | -0.704488 |
| 3 2 | 1 1 | 3 | | 0.704488 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 2 2 1 2 | 4 7 | (-) 215 | 0.019297 |
| 4 3 1 3 | 1 1 2 1 | 2 13 | (-) 255 | -0.019297 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9967
Printed all single excitations greater than 0.199261
Printed all double excitations greater than 0.017177
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 45.8315 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5044 %
Double Excitation Contribution (+/-): 0.1279 % / 0.3677 %
||T1||/||T2|| : 14.1700
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 2 | | 0.992407 |
+-----------------------------------------------------------------------------+
| 8 1 1 5 | 1 5 2 1 | 2 23 | (-) 734 | -0.014268 |
| 7 1 2 5 | 1 5 1 1 | 3 23 | (-) 735 | 0.015160 |
| 6 1 3 5 | 3 4 1 1 | 8 22 | (-) 731 | -0.014268 |
| 6 1 3 5 | 1 5 1 1 | 6 23 | (-) 738 | 0.017638 |
| 4 1 5 5 | 1 4 1 1 | 9 22 | (-) 732 | 0.015160 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9930
Printed all single excitations greater than 0.199504
Printed all double excitations greater than 0.014079
*******************************************************************************
--------------------------
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. 7
Start vector guessed from diagonal
... selected element no. 19
Start vector guessed from diagonal
... selected element no. 20
SYMMETRY CLASS NR. 5
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7957694513 21.6539882829
2 0.9104746912 24.7752766368
3 1.0175081353 27.6878048070
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -103.556897307020051
@@ 5 2 -103.442192067116622
@@ 5 3 -103.335158623033749
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.6540 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9382 %
Double Excitation Contribution : 3.0618 %
||T1||/||T2|| : 5.6268
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 1 | 19 | | -0.295369 |
| 5 1 | 1 2 | 7 | | 0.933788 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 5 1 2 2 | 11 6 | 126 | -0.084805 |
| 7 1 3 1 | 1 1 1 2 | 16 6 | 131 | 0.036408 |
| 7 1 3 1 | 3 1 1 2 | 18 6 | 133 | 0.036408 |
| 1 1 5 1 | 2 1 1 2 | 20 6 | 135 | 0.085228 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9881
Printed all single excitations greater than 0.196914
Printed all double excitations greater than 0.034996
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.7753 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2952 %
Double Excitation Contribution : 2.7048 %
||T1||/||T2|| : 5.9976
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 1 | 19 | | 0.940517 |
| 5 1 | 1 2 | 7 | | 0.280801 |
+-----------------------------------------------------------------------------+
| 6 2 2 2 | 1 2 1 1 | 13 12 | 266 | -0.038273 |
| 7 2 3 2 | 1 1 1 1 | 16 11 | 246 | 0.037705 |
| 5 3 1 3 | 1 2 2 1 | 7 14 | 306 | 0.037705 |
| 5 5 1 5 | 4 1 1 1 | 4 15 | 326 | -0.038273 |
| 5 5 1 5 | 1 3 2 1 | 7 17 | 375 | 0.067583 |
| 7 5 3 5 | 3 3 1 1 | 18 17 | 386 | -0.040767 |
| 1 5 5 5 | 3 2 1 1 | 21 16 | 366 | -0.034340 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9882
Printed all single excitations greater than 0.197277
Printed all double excitations greater than 0.032893
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.6878 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5420 %
Double Excitation Contribution : 2.4580 %
||T1||/||T2|| : 6.2995
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 2 1 | 20 | | 0.956595 |
+-----------------------------------------------------------------------------+
| 6 2 2 2 | 2 2 1 1 | 14 12 | 267 | -0.034566 |
| 5 5 1 5 | 5 1 1 1 | 5 15 | 327 | -0.034566 |
| 1 5 5 5 | 1 3 1 1 | 19 17 | 387 | -0.066995 |
| 2 6 5 5 | 2 2 1 1 | 15 12 | 640 | 0.042980 |
| 3 7 5 5 | 2 2 1 1 | 15 12 | 835 | 0.042980 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9621
Printed all single excitations greater than 0.197527
Printed all double excitations greater than 0.031356
*******************************************************************************
--------------------------
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. 7
Start vector guessed from diagonal
... selected element no. 19
Start vector guessed from diagonal
... selected element no. 20
SYMMETRY CLASS NR. 5
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7166347326 19.5006230465
2 0.8866789549 24.1277617139
3 0.9712601623 26.4293334440
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -103.636032025774398
@@ 5 2 -103.465987803410414
@@ 5 3 -103.381406596061012
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.5006 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5727 %
Double Excitation Contribution (+/-): 0.1081 % / 0.3192 %
||T1||/||T2|| : 15.2652
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 1 | 19 | | -0.541138 |
| 5 1 | 1 2 | 7 | | 0.815991 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 5 1 2 2 | 11 6 | (-) 126 | 0.020718 |
| 7 1 3 1 | 1 1 1 2 | 16 6 | (-) 131 | -0.014588 |
| 7 1 3 1 | 3 1 1 2 | 18 6 | (-) 133 | -0.014588 |
| 1 1 5 1 | 2 1 1 2 | 20 6 | (-) 135 | -0.014842 |
| 1 1 5 1 | 3 1 1 2 | 21 6 | (-) 136 | -0.013282 |
| 6 1 1 2 | 3 2 2 1 | 6 6 | (+) 541 | -0.014670 |
| 7 1 1 3 | 1 2 2 1 | 4 7 | (+) 749 | -0.014670 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9800
Printed all single excitations greater than 0.199572
Printed all double excitations greater than 0.013074
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.1278 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9098 %
Double Excitation Contribution (+/-): 0.3075 % / 0.7827 %
||T1||/||T2|| : 9.5252
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 1 | 19 | | 0.812431 |
| 5 1 | 1 2 | 7 | | 0.551733 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 5 1 2 2 | 11 6 | (-) 126 | 0.029044 |
| 7 5 3 5 | 3 3 1 1 | 18 17 | (-) 386 | -0.021803 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9827
Printed all single excitations greater than 0.198907
Printed all double excitations greater than 0.020882
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.4293 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4037 %
Double Excitation Contribution (+/-): 0.1388 % / 0.4575 %
||T1||/||T2|| : 12.9108
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 1 | 19 | | -0.210013 |
| 1 5 | 2 1 | 20 | | 0.969058 |
+-----------------------------------------------------------------------------+
| 6 2 2 2 | 2 2 1 1 | 14 12 | (-) 267 | -0.016427 |
| 5 5 1 5 | 5 1 1 1 | 5 15 | (-) 327 | -0.016427 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9918
Printed all single excitations greater than 0.199403
Printed all double excitations greater than 0.015445
*******************************************************************************
--------------------------
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. 14
Start vector guessed from diagonal
... selected element no. 7
SYMMETRY CLASS NR. 6
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6700166807 18.2320813258
2 0.7691188799 20.9287893429
3 1.3252809833 36.0627300233
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -103.682650077648930
@@ 6 2 -103.583547878501932
@@ 6 3 -103.027385775034148
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.2321 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4620 %
Double Excitation Contribution : 2.5380 %
||T1||/||T2|| : 6.1969
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 | | 0.964792 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.037227 |
| 1 1 5 2 | 1 4 1 1 | 19 8 | 180 | -0.032506 |
| 5 4 1 3 | 6 1 2 1 | 12 10 | 219 | -0.032098 |
| 5 6 1 5 | 5 2 1 1 | 5 12 | 258 | -0.041908 |
| 6 1 1 1 | 3 5 2 1 | 6 5 | 365 | -0.059093 |
| 5 1 2 1 | 5 5 1 1 | 11 5 | 370 | 0.033738 |
| 8 1 3 1 | 1 5 1 1 | 13 5 | 372 | 0.032993 |
| 2 1 5 1 | 2 5 1 1 | 15 5 | 374 | 0.040765 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9713
Printed all single excitations greater than 0.197446
Printed all double excitations greater than 0.031862
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.9288 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0367 %
Double Excitation Contribution : 1.9633 %
||T1||/||T2|| : 7.0665
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 | | 0.977583 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 5 4 2 1 | 11 8 | 172 | -0.033934 |
| 6 1 2 2 | 2 5 1 1 | 14 9 | 198 | 0.033335 |
| 1 1 5 2 | 3 3 1 1 | 21 7 | 159 | 0.034144 |
| 5 4 1 3 | 4 1 1 1 | 4 10 | 211 | -0.034083 |
| 1 6 5 5 | 2 1 1 1 | 20 11 | 250 | -0.056422 |
| 6 5 1 5 | 2 5 2 1 | 5 19 | 574 | 0.030677 |
| 5 5 2 5 | 6 4 1 1 | 12 18 | 566 | -0.036094 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9827
Printed all single excitations greater than 0.198027
Printed all double excitations greater than 0.028023
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 36.0627 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7361 %
Double Excitation Contribution : 3.2639 %
||T1||/||T2|| : 5.4441
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 | | 0.973452 |
+-----------------------------------------------------------------------------+
| 6 1 1 1 | 3 4 2 2 | 6 9 | 425 | -0.079720 |
| 5 1 2 1 | 5 4 1 2 | 11 9 | 430 | 0.049856 |
| 8 1 3 1 | 1 4 1 2 | 13 9 | 432 | 0.044072 |
| 2 1 5 1 | 2 4 1 2 | 15 9 | 434 | 0.080047 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9822
Printed all single excitations greater than 0.196709
Printed all double excitations greater than 0.036132
*******************************************************************************
--------------------------
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. 14
Start vector guessed from diagonal
... selected element no. 7
SYMMETRY CLASS NR. 6
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6197868200 16.8652572872
2 0.7594357280 20.6652973783
3 1.3095734906 35.6353074040
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -103.732879938358920
@@ 6 2 -103.593231030322457
@@ 6 3 -103.043093267751900
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.8653 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3692 %
Double Excitation Contribution (+/-): 0.1668 % / 0.4640 %
||T1||/||T2|| : 12.5513
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 | | -0.205904 |
| 6 1 | 1 2 | 4 | | 0.961378 |
+-----------------------------------------------------------------------------+
| 5 6 1 5 | 5 2 1 1 | 5 12 | (-) 258 | -0.016073 |
| 6 1 1 1 | 3 5 2 1 | 6 5 | (-) 365 | 0.023141 |
| 5 1 2 1 | 5 5 1 1 | 11 5 | (-) 370 | -0.017446 |
| 2 1 5 1 | 2 5 1 1 | 15 5 | (-) 374 | -0.018484 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9839
Printed all single excitations greater than 0.199368
Printed all double excitations greater than 0.015884
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.6653 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4381 %
Double Excitation Contribution (+/-): 0.1384 % / 0.4234 %
||T1||/||T2|| : 13.3033
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 | | 0.974050 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 5 4 2 1 | 11 8 | (-) 172 | -0.016712 |
| 6 1 2 2 | 2 5 1 1 | 14 9 | (-) 198 | 0.016606 |
| 1 1 5 2 | 3 3 1 1 | 21 7 | (-) 159 | 0.016470 |
| 5 4 1 3 | 4 1 1 1 | 4 10 | (-) 211 | -0.016870 |
| 5 6 1 5 | 5 2 1 1 | 5 12 | (-) 258 | -0.017606 |
| 5 5 2 5 | 6 4 1 1 | 12 18 | (-) 566 | 0.018628 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9750
Printed all single excitations greater than 0.199437
Printed all double excitations greater than 0.014992
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 35.6353 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9823 %
Double Excitation Contribution (+/-): 0.3012 % / 0.7166 %
||T1||/||T2|| : 9.8619
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 | | 0.977297 |
+-----------------------------------------------------------------------------+
| 6 1 1 1 | 3 4 2 2 | 6 9 | (+) 425 | -0.032525 |
| 6 1 1 1 | 3 4 2 2 | 6 9 | (-) 425 | 0.039516 |
| 5 1 2 1 | 5 4 1 2 | 11 9 | (-) 430 | -0.025766 |
| 8 1 3 1 | 1 4 1 2 | 13 9 | (-) 432 | -0.021868 |
| 2 1 5 1 | 2 4 1 2 | 15 9 | (-) 434 | -0.030203 |
| 8 3 2 2 | 1 2 1 1 | 7 4 | (+) 651 | -0.020693 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9799
Printed all single excitations greater than 0.198980
Printed all double excitations greater than 0.020177
*******************************************************************************
--------------------------
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. 14
Start vector guessed from diagonal
... selected element no. 8
SYMMETRY CLASS NR. 7
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6700166811 18.2320813352
2 0.7691188799 20.9287893454
3 1.3252809828 36.0627300092
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -103.682650077302924
@@ 7 2 -103.583547878409746
@@ 7 3 -103.027385775552915
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.2321 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4620 %
Double Excitation Contribution : 2.5380 %
||T1||/||T2|| : 6.1969
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 | | 0.964792 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 5 2 1 | 12 10 | 219 | -0.032506 |
| 1 1 5 3 | 1 3 1 1 | 19 8 | 180 | -0.032098 |
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.037227 |
| 5 7 1 5 | 5 2 1 1 | 5 12 | 258 | -0.041908 |
| 7 1 1 1 | 3 5 2 1 | 6 5 | 470 | -0.059093 |
| 5 1 3 1 | 4 5 1 1 | 11 5 | 475 | 0.032993 |
| 5 1 3 1 | 6 5 1 1 | 13 5 | 477 | 0.033738 |
| 3 1 5 1 | 2 5 1 1 | 15 5 | 479 | 0.040765 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9713
Printed all single excitations greater than 0.197446
Printed all double excitations greater than 0.031862
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.9288 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0367 %
Double Excitation Contribution : 1.9633 %
||T1||/||T2|| : 7.0665
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 | | 0.977583 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 5 3 2 1 | 11 8 | 172 | -0.034083 |
| 5 1 1 3 | 4 5 1 1 | 4 10 | 211 | -0.033934 |
| 6 1 2 3 | 2 4 1 1 | 14 9 | 198 | 0.034144 |
| 1 1 5 3 | 3 2 1 1 | 21 7 | 159 | 0.033335 |
| 1 7 5 5 | 2 1 1 1 | 20 11 | 250 | -0.056422 |
| 7 5 1 5 | 2 5 2 1 | 5 19 | 679 | 0.030677 |
| 5 5 3 5 | 5 4 1 1 | 12 18 | 671 | -0.036094 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9827
Printed all single excitations greater than 0.198027
Printed all double excitations greater than 0.028023
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 36.0627 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7361 %
Double Excitation Contribution : 3.2639 %
||T1||/||T2|| : 5.4441
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 | | 0.973452 |
+-----------------------------------------------------------------------------+
| 5 1 3 1 | 4 5 1 2 | 11 10 | 550 | -0.079720 |
| 7 2 1 2 | 1 1 1 1 | 1 11 | 555 | 0.044072 |
| 7 2 1 2 | 3 1 1 1 | 3 11 | 557 | 0.049856 |
| 7 2 1 2 | 2 1 2 1 | 5 11 | 559 | 0.080047 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9822
Printed all single excitations greater than 0.196709
Printed all double excitations greater than 0.036132
*******************************************************************************
--------------------------
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. 14
Start vector guessed from diagonal
... selected element no. 8
SYMMETRY CLASS NR. 7
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6197868202 16.8652572934
2 0.7594357282 20.6652973838
3 1.3095734902 35.6353073931
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -103.732879938132854
@@ 7 2 -103.593231030118687
@@ 7 3 -103.043093268152873
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.8653 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3692 %
Double Excitation Contribution (+/-): 0.1668 % / 0.4640 %
||T1||/||T2|| : 12.5513
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 | | -0.205904 |
| 7 1 | 1 2 | 4 | | 0.961378 |
+-----------------------------------------------------------------------------+
| 5 7 1 5 | 5 2 1 1 | 5 12 | (-) 258 | -0.016073 |
| 7 1 1 1 | 3 5 2 1 | 6 5 | (-) 470 | 0.023141 |
| 5 1 3 1 | 6 5 1 1 | 13 5 | (-) 477 | -0.017446 |
| 3 1 5 1 | 2 5 1 1 | 15 5 | (-) 479 | -0.018484 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9839
Printed all single excitations greater than 0.199368
Printed all double excitations greater than 0.015884
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.6653 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4381 %
Double Excitation Contribution (+/-): 0.1384 % / 0.4234 %
||T1||/||T2|| : 13.3033
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 | | 0.974050 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 5 3 2 1 | 11 8 | (-) 172 | -0.016870 |
| 5 1 1 3 | 4 5 1 1 | 4 10 | (-) 211 | -0.016712 |
| 6 1 2 3 | 2 4 1 1 | 14 9 | (-) 198 | 0.016470 |
| 1 1 5 3 | 3 2 1 1 | 21 7 | (-) 159 | 0.016606 |
| 5 7 1 5 | 5 2 1 1 | 5 12 | (-) 258 | -0.017606 |
| 5 5 3 5 | 5 4 1 1 | 12 18 | (-) 671 | 0.018628 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9750
Printed all single excitations greater than 0.199437
Printed all double excitations greater than 0.014992
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 35.6353 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9823 %
Double Excitation Contribution (+/-): 0.3012 % / 0.7166 %
||T1||/||T2|| : 9.8619
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 | | 0.977297 |
+-----------------------------------------------------------------------------+
| 5 1 3 1 | 4 5 1 2 | 11 10 | (+) 550 | -0.032525 |
| 5 1 3 1 | 4 5 1 2 | 11 10 | (-) 550 | 0.039516 |
| 7 2 1 2 | 1 1 1 1 | 1 11 | (+) 555 | 0.020693 |
| 7 2 1 2 | 1 1 1 1 | 1 11 | (-) 555 | -0.021868 |
| 7 2 1 2 | 3 1 1 1 | 3 11 | (-) 557 | -0.025766 |
| 7 2 1 2 | 2 1 2 1 | 5 11 | (-) 559 | -0.030203 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9799
Printed all single excitations greater than 0.198980
Printed all double excitations greater than 0.020177
*******************************************************************************
--------------------------
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. 3
Start vector guessed from diagonal
... selected element no. 6
Start vector guessed from diagonal
... selected element no.220
SYMMETRY CLASS NR. 8
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.1662545356 31.7354002541
2 1.1665198449 31.7426196871
3 1.7303426232 47.0850179356
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -103.186412222782437
@@ 8 2 -103.186146913492863
@@ 8 3 -102.622324135125069
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 31.7354 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6252 %
Double Excitation Contribution : 2.3748 %
||T1||/||T2|| : 6.4116
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 | | 0.691634 |
| 7 2 | 1 1 | 3 | | 0.691563 |
+-----------------------------------------------------------------------------+
| 8 1 1 1 | 1 1 1 2 | 1 6 | 597 | -0.040912 |
| 8 1 1 1 | 1 2 1 2 | 1 7 | 606 | 0.031796 |
| 6 1 3 1 | 1 1 1 2 | 6 6 | 602 | 0.032539 |
| 6 2 3 2 | 2 2 1 1 | 7 12 | 657 | -0.040916 |
| 7 3 2 3 | 3 1 1 1 | 5 13 | 664 | 0.032543 |
| 6 3 3 3 | 2 1 1 1 | 7 13 | 666 | 0.031798 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9819
Printed all single excitations greater than 0.197611
Printed all double excitations greater than 0.030821
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 31.7426 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9076 %
Double Excitation Contribution : 2.0924 %
||T1||/||T2|| : 6.8406
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 | | 0.691026 |
| 7 2 | 1 1 | 3 | | -0.690857 |
+-----------------------------------------------------------------------------+
| 8 1 1 1 | 1 1 1 2 | 1 6 | 597 | 0.040520 |
| 8 1 1 1 | 1 2 1 2 | 1 7 | 606 | -0.031411 |
| 6 1 3 1 | 1 1 1 2 | 6 6 | 602 | -0.032290 |
| 6 2 3 2 | 2 2 1 1 | 7 12 | 657 | -0.040530 |
| 7 3 2 3 | 3 1 1 1 | 5 13 | 664 | 0.032298 |
| 6 3 3 3 | 2 1 1 1 | 7 13 | 666 | 0.031417 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9809
Printed all single excitations greater than 0.197897
Printed all double excitations greater than 0.028930
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 47.0850 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0432 %
Double Excitation Contribution : 1.9568 %
||T1||/||T2|| : 7.0783
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 | | 0.988525 |
+-----------------------------------------------------------------------------+
| 7 3 3 2 | 2 2 1 1 | 17 4 | 86 | 0.030482 |
| 5 2 1 3 | 1 1 1 1 | 1 5 | 93 | -0.032369 |
| 6 2 2 3 | 3 1 1 1 | 15 5 | 107 | 0.030482 |
| 1 2 5 3 | 4 1 1 1 | 22 5 | 114 | -0.032369 |
| 1 2 5 3 | 2 2 1 1 | 20 6 | 135 | -0.038821 |
| 6 3 1 1 | 2 2 2 2 | 5 4 | 211 | -0.031808 |
| 2 7 5 5 | 2 2 1 1 | 15 12 | 341 | 0.033109 |
| 7 2 1 1 | 2 2 2 2 | 5 4 | 406 | -0.031820 |
| 3 6 5 5 | 2 2 1 1 | 15 12 | 536 | 0.033108 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9934
Printed all single excitations greater than 0.198033
Printed all double excitations greater than 0.027977
*******************************************************************************
--------------------------
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. 3
Start vector guessed from diagonal
... selected element no. 6
Start vector guessed from diagonal
... selected element no.220
SYMMETRY CLASS NR. 8
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.1388285245 30.9891005301
2 1.1661730704 31.7331834727
3 1.6984099924 46.2160868502
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -103.213838233833272
@@ 8 2 -103.186493688002315
@@ 8 3 -102.654256765919229
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 30.9891 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3464 %
Double Excitation Contribution (+/-): 0.1971 % / 0.4565 %
||T1||/||T2|| : 12.3283
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 | | 0.690637 |
| 7 2 | 1 1 | 3 | | 0.690637 |
+-----------------------------------------------------------------------------+
| 8 1 1 1 | 1 1 1 2 | 1 6 | (-) 597 | 0.019620 |
| 6 2 3 2 | 2 2 1 1 | 7 12 | (-) 657 | 0.019620 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9771
Printed all single excitations greater than 0.199345
Printed all double excitations greater than 0.016170
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 31.7332 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1903 %
Double Excitation Contribution (+/-): 0.2364 % / 0.5732 %
||T1||/||T2|| : 11.0683
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 | | -0.695224 |
| 7 2 | 1 1 | 3 | | 0.695224 |
+-----------------------------------------------------------------------------+
| 8 1 1 1 | 1 1 1 2 | 1 6 | (-) 597 | 0.020365 |
| 6 2 3 2 | 2 2 1 1 | 7 12 | (-) 657 | -0.020365 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9836
Printed all single excitations greater than 0.199189
Printed all double excitations greater than 0.017996
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 46.2161 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5283 %
Double Excitation Contribution (+/-): 0.0998 % / 0.3719 %
||T1||/||T2|| : 14.5262
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 | | -0.986069 |
+-----------------------------------------------------------------------------+
| 7 3 3 2 | 2 2 1 1 | 17 4 | (-) 86 | -0.014713 |
| 5 2 1 3 | 1 1 1 1 | 1 5 | (-) 93 | 0.015729 |
| 6 2 2 3 | 3 1 1 1 | 15 5 | (-) 107 | -0.014713 |
| 1 2 5 3 | 4 1 1 1 | 22 5 | (-) 114 | 0.015729 |
| 1 2 5 3 | 2 2 1 1 | 20 6 | (-) 135 | 0.016973 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9867
Printed all single excitations greater than 0.199528
Printed all double excitations greater than 0.013736
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 : -104.3526667583563068
Iter. 1: Coupled cluster CCSD energy : -104.3654313778706353
Iter. 2: Coupled cluster CCSD energy : -104.3682853745867050
Iter. 3: Coupled cluster CCSD energy : -104.3683409468279422
Iter. 4: Coupled cluster CCSD energy : -104.3683420536532793
Iter. 5: Coupled cluster CCSD energy : -104.3683407326108181
Iter. 6: Coupled cluster CCSD energy : -104.3683412059281039
Iter. 7: Coupled cluster CCSD energy : -104.3683412062835316
CCSD energy converged to within 0.10D-07 is -104.368341206284
Final 2-norm of the CC vector function: 2.45583933D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -104.1632716507
Total RSTAR energy: -104.3526667584
Total CCSD energy: -104.3683412063
+--------------------------------------------+
! 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 0.8319891032 22.6395751455
2 0.9183806194 24.9904078866
3 1.0118758483 27.5345424821
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -103.536352103090763
@@ 1 2 -103.449960586843773
@@ 1 3 -103.356465357938959
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.6396 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5338 %
Double Excitation Contribution : 3.4662 %
||T1||/||T2|| : 5.2773
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 | | 0.969502 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 1 2 | 15 6 | 111 | -0.072609 |
| 5 5 5 5 | 1 1 1 1 | 15 15 | 120 | 0.070020 |
| 6 5 2 1 | 2 1 1 2 | 14 7 | 518 | -0.037827 |
| 7 5 3 1 | 2 1 1 2 | 17 7 | 563 | -0.037827 |
| 1 5 5 1 | 2 1 1 2 | 20 7 | 617 | -0.042034 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9771
Printed all single excitations greater than 0.196503
Printed all double excitations greater than 0.037235
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.9904 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9494 %
Double Excitation Contribution : 4.0506 %
||T1||/||T2|| : 4.8670
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 | | 0.957183 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 6 6 | 21 | -0.090493 |
| 5 1 5 1 | 1 1 1 2 | 15 6 | 111 | 0.068188 |
| 1 5 5 1 | 1 1 1 2 | 19 7 | 598 | 0.063328 |
| 1 1 5 5 | 2 1 1 1 | 20 19 | 629 | -0.051506 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9673
Printed all single excitations greater than 0.195908
Printed all double excitations greater than 0.040252
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.5345 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2065 %
Double Excitation Contribution : 3.7935 %
||T1||/||T2|| : 5.0359
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 7 | | 0.970651 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 7 6 | 27 | -0.052650 |
| 5 1 5 1 | 1 2 1 2 | 15 7 | 112 | 0.049259 |
| 6 2 5 1 | 1 1 1 2 | 11 3 | 268 | 0.053203 |
| 7 3 5 1 | 1 1 1 2 | 11 3 | 359 | 0.053203 |
| 1 1 5 5 | 2 2 1 1 | 20 20 | 630 | -0.046385 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9773
Printed all single excitations greater than 0.196170
Printed all double excitations greater than 0.038954
--------------------------
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 0.7119932854 19.3743228428
2 0.8809340230 23.9714341647
3 0.9567918952 26.0356318706
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -103.656347920926208
@@ 1 2 -103.487407183239824
@@ 1 3 -103.411549311035841
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.3743 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5364 %
Double Excitation Contribution (+/-): 0.1299 % / 0.3336 %
||T1||/||T2|| : 14.6535
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 | | -0.540019 |
| 5 5 | 1 1 | 15 | | 0.818194 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 1 2 | 15 6 | (+) 111 | -0.023052 |
| 5 5 5 5 | 2 1 1 1 | 16 15 | (-) 135 | 0.014751 |
| 1 5 5 1 | 2 1 1 2 | 20 7 | (-) 617 | -0.015243 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9808
Printed all single excitations greater than 0.199536
Printed all double excitations greater than 0.013617
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.9714 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6277 %
Double Excitation Contribution (+/-): 0.3050 % / 1.0672 %
||T1||/||T2|| : 8.4777
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 | | 0.809653 |
| 5 5 | 1 1 | 15 | | 0.552530 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 1 2 | 15 6 | (-) 111 | 0.051748 |
| 1 5 5 1 | 2 1 1 2 | 20 7 | (-) 617 | -0.024921 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9819
Printed all single excitations greater than 0.198623
Printed all double excitations greater than 0.023429
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.0356 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7667 %
Double Excitation Contribution (+/-): 0.3419 % / 0.8914 %
||T1||/||T2|| : 8.9489
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 | | -0.201992 |
| 1 1 | 2 2 | 7 | | 0.967160 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 7 6 | (-) 27 | 0.038185 |
| 5 1 5 1 | 1 2 1 2 | 15 7 | (-) 112 | 0.023055 |
| 6 2 5 1 | 1 1 1 2 | 11 3 | (+) 268 | 0.024253 |
| 6 2 5 1 | 1 1 1 2 | 11 3 | (-) 268 | 0.024546 |
| 7 3 5 1 | 1 1 1 2 | 11 3 | (+) 359 | 0.024253 |
| 7 3 5 1 | 1 1 1 2 | 11 3 | (-) 359 | 0.024546 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9902
Printed all single excitations greater than 0.198763
Printed all double excitations greater than 0.022211
*******************************************************************************
--------------------------
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 0.7183629643 19.5476506244
2 0.7607337128 20.7006173401
3 1.3813020057 37.5871395882
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -103.649978241962117
@@ 2 2 -103.607607493497113
@@ 2 3 -102.987039200543720
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.5477 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7270 %
Double Excitation Contribution : 3.2730 %
||T1||/||T2|| : 5.4362
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 | | 0.977176 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 3 3 1 1 | 7 17 | 215 | 0.043803 |
| 1 5 2 5 | 4 3 1 1 | 8 17 | 216 | 0.042549 |
| 6 5 5 5 | 1 2 1 1 | 11 16 | 206 | -0.040513 |
| 6 5 5 5 | 2 2 1 1 | 12 16 | 207 | -0.039189 |
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.057801 |
| 5 5 2 1 | 2 6 1 1 | 8 6 | 434 | -0.042357 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | 0.039501 |
| 5 5 2 1 | 5 6 1 1 | 11 6 | 437 | -0.039422 |
| 2 5 5 1 | 1 6 1 1 | 14 6 | 440 | -0.054132 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9864
Printed all single excitations greater than 0.196700
Printed all double excitations greater than 0.036183
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.7006 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1950 %
Double Excitation Contribution : 3.8050 %
||T1||/||T2|| : 5.0280
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 | | 0.976084 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 5 2 1 | 3 5 | 55 | 0.057271 |
| 2 1 1 1 | 2 5 2 1 | 4 5 | 56 | 0.042461 |
| 1 1 2 1 | 3 4 1 1 | 7 4 | 46 | -0.072103 |
| 1 1 2 1 | 4 4 1 1 | 8 4 | 47 | -0.070261 |
| 6 1 5 1 | 2 4 1 1 | 12 4 | 51 | 0.042416 |
| 6 1 1 5 | 1 4 2 1 | 4 22 | 670 | -0.041910 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9857
Printed all single excitations greater than 0.196158
Printed all double excitations greater than 0.039013
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 37.5871 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.9800 %
Double Excitation Contribution : 7.0200 %
||T1||/||T2|| : 3.6394
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 | | 0.915425 |
| 6 5 | 2 1 | 12 | | -0.249802 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 3 2 2 | 4 8 | 95 | 0.074566 |
| 1 1 2 1 | 4 2 1 2 | 8 7 | 86 | -0.090056 |
| 1 5 2 5 | 3 3 1 1 | 7 17 | 215 | -0.125166 |
| 6 5 5 5 | 1 2 1 1 | 11 16 | 206 | 0.062416 |
| 8 5 3 1 | 1 6 1 1 | 13 6 | 439 | 0.081601 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9697
Printed all single excitations greater than 0.192852
Printed all double excitations greater than 0.052991
*******************************************************************************
--------------------------
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 0.6179349017 16.8148640273
2 0.7417622729 20.1843781995
3 1.3597422280 37.0004681924
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -103.750406304568315
@@ 2 2 -103.626578933414933
@@ 2 3 -103.008598978292312
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.8149 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3606 %
Double Excitation Contribution (+/-): 0.1077 % / 0.5317 %
||T1||/||T2|| : 12.4658
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 | | -0.233674 |
| 6 5 | 1 1 | 11 | | 0.959066 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 3 3 1 1 | 7 17 | (-) 215 | -0.017965 |
| 6 5 5 5 | 1 2 1 1 | 11 16 | (-) 206 | 0.017361 |
| 5 5 2 1 | 2 6 1 1 | 8 6 | (-) 434 | 0.017154 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | -0.017609 |
| 5 5 2 1 | 5 6 1 1 | 11 6 | (-) 437 | 0.018459 |
| 2 5 5 1 | 1 6 1 1 | 14 6 | (-) 440 | 0.022296 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9882
Printed all single excitations greater than 0.199360
Printed all double excitations greater than 0.015993
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.1844 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9365 %
Double Excitation Contribution (+/-): 0.2313 % / 0.8322 %
||T1||/||T2|| : 9.6453
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 | | 0.964351 |
| 6 5 | 1 1 | 11 | | 0.224624 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 5 2 1 | 3 5 | (-) 55 | -0.028431 |
| 2 1 1 1 | 2 5 2 1 | 4 5 | (-) 56 | -0.021941 |
| 1 1 2 1 | 3 4 1 1 | 7 4 | (-) 46 | 0.033408 |
| 6 1 1 5 | 1 4 2 1 | 4 22 | (-) 670 | 0.024750 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9917
Printed all single excitations greater than 0.198934
Printed all double excitations greater than 0.020625
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 37.0005 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3254 %
Double Excitation Contribution (+/-): 0.3118 % / 1.3628 %
||T1||/||T2|| : 7.6626
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 | | 0.727504 |
| 1 2 | 2 1 | 6 | | 0.265586 |
| 6 5 | 2 1 | 12 | | 0.595895 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 3 2 2 | 4 8 | (-) 95 | -0.032930 |
| 1 1 2 1 | 4 2 1 2 | 8 7 | (-) 86 | 0.028726 |
| 6 5 5 5 | 1 2 1 1 | 11 16 | (+) 206 | -0.029635 |
| 6 5 5 5 | 1 2 1 1 | 11 16 | (-) 206 | 0.063775 |
| 6 5 5 5 | 2 2 1 1 | 12 16 | (-) 207 | 0.029569 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9811
Printed all single excitations greater than 0.198318
Printed all double excitations greater than 0.025881
*******************************************************************************
--------------------------
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 0.7183629644 19.5476506267
2 0.7607337130 20.7006173450
3 1.3813020059 37.5871395916
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -103.649978241876724
@@ 3 2 -103.607607493316209
@@ 3 3 -102.987039200418309
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.5477 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7270 %
Double Excitation Contribution : 3.2730 %
||T1||/||T2|| : 5.4362
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 | | 0.977176 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 2 3 1 1 | 7 17 | 215 | 0.043803 |
| 1 5 3 5 | 3 3 1 1 | 8 17 | 216 | 0.042549 |
| 7 5 5 5 | 1 2 1 1 | 11 16 | 206 | -0.040513 |
| 7 5 5 5 | 2 2 1 1 | 12 16 | 207 | -0.039189 |
| 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.039501 |
| 5 5 3 1 | 1 6 1 1 | 8 6 | 434 | -0.039422 |
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | 0.057801 |
| 5 5 3 1 | 4 6 1 1 | 11 6 | 437 | -0.042357 |
| 3 5 5 1 | 1 6 1 1 | 14 6 | 440 | -0.054132 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9864
Printed all single excitations greater than 0.196700
Printed all double excitations greater than 0.036183
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.7006 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1950 %
Double Excitation Contribution : 3.8050 %
||T1||/||T2|| : 5.0280
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 | | 0.976084 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 5 1 1 | 1 5 | 53 | 0.042416 |
| 3 1 1 1 | 1 5 2 1 | 3 5 | 55 | 0.057271 |
| 3 1 1 1 | 2 5 2 1 | 4 5 | 56 | 0.042461 |
| 1 1 3 1 | 2 4 1 1 | 7 4 | 46 | -0.072103 |
| 1 1 3 1 | 3 4 1 1 | 8 4 | 47 | -0.070261 |
| 7 1 1 5 | 1 4 2 1 | 4 22 | 670 | -0.041910 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9857
Printed all single excitations greater than 0.196158
Printed all double excitations greater than 0.039013
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 37.5871 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.9800 %
Double Excitation Contribution : 7.0200 %
||T1||/||T2|| : 3.6394
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 | | 0.915425 |
| 7 5 | 2 1 | 12 | | -0.249802 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 4 1 2 | 2 9 | 106 | -0.090056 |
| 7 1 5 1 | 1 4 1 2 | 11 9 | 115 | 0.074566 |
| 1 5 3 5 | 2 3 1 1 | 7 17 | 215 | -0.125166 |
| 7 5 5 5 | 1 2 1 1 | 11 16 | 206 | 0.062416 |
| 5 5 3 1 | 6 6 1 1 | 13 6 | 439 | 0.081601 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9697
Printed all single excitations greater than 0.192852
Printed all double excitations greater than 0.052991
*******************************************************************************
--------------------------
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 0.6179349017 16.8148640279
2 0.7417622731 20.1843782049
3 1.3597422281 37.0004681948
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -103.750406304547283
@@ 3 2 -103.626578933214219
@@ 3 3 -103.008598978201690
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.8149 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3606 %
Double Excitation Contribution (+/-): 0.1077 % / 0.5317 %
||T1||/||T2|| : 12.4658
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 | | -0.233674 |
| 7 5 | 1 1 | 11 | | 0.959066 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 2 3 1 1 | 7 17 | (-) 215 | -0.017965 |
| 7 5 5 5 | 1 2 1 1 | 11 16 | (-) 206 | 0.017361 |
| 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.017609 |
| 5 5 3 1 | 1 6 1 1 | 8 6 | (-) 434 | 0.018459 |
| 5 5 3 1 | 4 6 1 1 | 11 6 | (-) 437 | 0.017154 |
| 3 5 5 1 | 1 6 1 1 | 14 6 | (-) 440 | 0.022296 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9882
Printed all single excitations greater than 0.199360
Printed all double excitations greater than 0.015993
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.1844 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9365 %
Double Excitation Contribution (+/-): 0.2313 % / 0.8322 %
||T1||/||T2|| : 9.6453
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 | | 0.964351 |
| 7 5 | 1 1 | 11 | | 0.224624 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 5 2 1 | 3 5 | (-) 55 | -0.028431 |
| 3 1 1 1 | 2 5 2 1 | 4 5 | (-) 56 | -0.021941 |
| 1 1 3 1 | 2 4 1 1 | 7 4 | (-) 46 | 0.033408 |
| 7 1 1 5 | 1 4 2 1 | 4 22 | (-) 670 | 0.024750 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9917
Printed all single excitations greater than 0.198934
Printed all double excitations greater than 0.020625
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 37.0005 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3254 %
Double Excitation Contribution (+/-): 0.3118 % / 1.3628 %
||T1||/||T2|| : 7.6626
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 | | 0.727504 |
| 1 3 | 2 1 | 7 | | 0.265586 |
| 7 5 | 2 1 | 12 | | 0.595895 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 4 1 2 | 2 9 | (-) 106 | 0.028726 |
| 7 1 5 1 | 1 4 1 2 | 11 9 | (-) 115 | -0.032930 |
| 7 5 5 5 | 1 2 1 1 | 11 16 | (+) 206 | -0.029635 |
| 7 5 5 5 | 1 2 1 1 | 11 16 | (-) 206 | 0.063775 |
| 7 5 5 5 | 2 2 1 1 | 12 16 | (-) 207 | 0.029569 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9811
Printed all single excitations greater than 0.198318
Printed all double excitations greater than 0.025881
*******************************************************************************
--------------------------
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 1.2501003572 34.0169611211
2 1.2565869650 34.1934706978
3 1.3686817235 37.2437242398
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -103.118240849072052
@@ 4 2 -103.111754241285453
@@ 4 3 -102.999659482766276
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 34.0170 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4013 %
Double Excitation Contribution : 3.5987 %
||T1||/||T2|| : 5.1757
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 | | 0.694230 |
| 3 2 | 1 1 | 3 | | 0.694230 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 2 2 1 2 | 4 7 | 215 | -0.045570 |
| 2 1 3 1 | 2 3 1 2 | 6 8 | 224 | 0.043199 |
| 4 3 1 3 | 1 1 2 1 | 2 13 | 255 | -0.045570 |
| 3 3 2 3 | 2 2 1 1 | 4 14 | 264 | 0.043199 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9858
Printed all single excitations greater than 0.196368
Printed all double excitations greater than 0.037940
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 34.1935 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2428 %
Double Excitation Contribution : 3.7572 %
||T1||/||T2|| : 5.0612
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 | | -0.693693 |
| 3 2 | 1 1 | 3 | | 0.693693 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 2 2 1 2 | 4 7 | 215 | -0.045824 |
| 2 1 3 1 | 2 3 1 2 | 6 8 | 224 | 0.043555 |
| 4 3 1 3 | 1 1 2 1 | 2 13 | 255 | 0.045824 |
| 3 3 2 3 | 2 2 1 1 | 4 14 | 264 | -0.043555 |
| 3 6 5 1 | 1 1 1 2 | 14 4 | 368 | -0.039126 |
| 7 2 1 5 | 1 1 2 1 | 4 14 | 508 | 0.039126 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9866
Printed all single excitations greater than 0.196207
Printed all double excitations greater than 0.038767
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 37.2437 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.6975 %
Double Excitation Contribution : 99.3025 %
||T1||/||T2|| : 0.0838
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 2 | | -0.072523 |
| 8 5 | 1 1 | 7 | | 0.038712 |
+-----------------------------------------------------------------------------+
| 7 6 5 5 | 1 1 1 1 | 11 11 | 141 | -0.724604 |
| 7 6 1 1 | 1 1 2 2 | 4 4 | 358 | 0.584552 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9346
Printed all single excitations greater than 0.016703
Printed all double excitations greater than 0.199301
*******************************************************************************
--------------------------
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 1.2339090680 33.5763737284
2 1.2586354824 34.2492136917
3 1.3383508467 36.4183790985
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -103.134432138322708
@@ 4 2 -103.109705723889192
@@ 4 3 -103.029990359538559
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 33.5764 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9130 %
Double Excitation Contribution (+/-): 0.2396 % / 0.8474 %
||T1||/||T2|| : 9.5392
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 | | 0.703100 |
| 3 2 | 1 1 | 3 | | 0.703100 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 2 2 1 2 | 4 7 | (-) 215 | 0.023567 |
| 2 1 3 1 | 2 3 1 2 | 6 8 | (-) 224 | -0.022319 |
| 4 3 1 3 | 1 1 2 1 | 2 13 | (-) 255 | 0.023567 |
| 3 3 2 3 | 2 2 1 1 | 4 14 | (-) 264 | -0.022319 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9954
Printed all single excitations greater than 0.198910
Printed all double excitations greater than 0.020852
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 34.2492 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7906 %
Double Excitation Contribution (+/-): 0.2475 % / 0.9619 %
||T1||/||T2|| : 9.0379
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 | | -0.702813 |
| 3 2 | 1 1 | 3 | | 0.702813 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 2 2 1 2 | 4 7 | (-) 215 | 0.023419 |
| 2 1 3 1 | 2 3 1 2 | 6 8 | (-) 224 | -0.022285 |
| 4 3 1 3 | 1 1 2 1 | 2 13 | (-) 255 | -0.023419 |
| 3 3 2 3 | 2 2 1 1 | 4 14 | (-) 264 | 0.022285 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9950
Printed all single excitations greater than 0.198787
Printed all double excitations greater than 0.021995
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 36.4184 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0640 %
Double Excitation Contribution (+/-): 4.5586 % / 95.3774 %
||T1||/||T2|| : 0.0253
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 | | -0.017857 |
| 3 2 | 1 1 | 3 | | 0.017857 |
+-----------------------------------------------------------------------------+
| 7 6 5 5 | 1 1 1 1 | 11 11 | (-) 141 | -0.680191 |
| 7 6 1 1 | 1 1 2 2 | 4 4 | (-) 358 | 0.549265 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8746
Printed all single excitations greater than 0.005061
Printed all double excitations greater than 0.199936
*******************************************************************************
--------------------------
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 0.7887702469 21.4635302413
2 0.9076998530 24.6997694469
3 1.0104153975 27.4948015938
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -103.579570959402133
@@ 5 2 -103.460641353300176
@@ 5 3 -103.357925808754786
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.4635 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3419 %
Double Excitation Contribution : 4.6581 %
||T1||/||T2|| : 4.5242
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 1 | 19 | | -0.303968 |
| 5 1 | 1 2 | 7 | | 0.922594 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 5 1 2 2 | 11 6 | 126 | -0.110502 |
| 1 1 5 1 | 2 1 1 2 | 20 6 | 135 | 0.108179 |
| 1 5 5 5 | 3 2 1 1 | 21 16 | 366 | 0.049974 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9849
Printed all single excitations greater than 0.195286
Printed all double excitations greater than 0.043165
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.6998 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9369 %
Double Excitation Contribution : 4.0631 %
||T1||/||T2|| : 4.8592
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 1 | 19 | | 0.929525 |
| 5 1 | 1 2 | 7 | | 0.293167 |
+-----------------------------------------------------------------------------+
| 6 2 2 2 | 1 2 1 1 | 13 12 | 266 | -0.041133 |
| 7 2 3 2 | 1 1 1 1 | 16 11 | 246 | 0.040784 |
| 5 3 1 3 | 1 2 2 1 | 7 14 | 306 | 0.040784 |
| 5 5 1 5 | 4 1 1 1 | 4 15 | 326 | -0.041133 |
| 5 5 1 5 | 1 3 2 1 | 7 17 | 375 | 0.095946 |
| 7 5 3 5 | 3 3 1 1 | 18 17 | 386 | -0.049447 |
| 1 5 5 5 | 3 2 1 1 | 21 16 | 366 | -0.052200 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9854
Printed all single excitations greater than 0.195895
Printed all double excitations greater than 0.040314
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.4948 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7900 %
Double Excitation Contribution : 4.2100 %
||T1||/||T2|| : 4.7700
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 2 1 | 20 | | 0.948034 |
+-----------------------------------------------------------------------------+
| 1 5 5 5 | 1 3 1 1 | 19 17 | 387 | -0.082347 |
| 2 6 5 5 | 2 2 1 1 | 15 12 | 640 | 0.073278 |
| 3 7 5 5 | 2 2 1 1 | 15 12 | 835 | 0.073278 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9572
Printed all single excitations greater than 0.195745
Printed all double excitations greater than 0.041036
*******************************************************************************
--------------------------
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 0.7146208362 19.4458221381
2 0.8844045512 24.0658720390
3 0.9659903790 26.2859353461
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -103.653720370089530
@@ 5 2 -103.483936655111648
@@ 5 3 -103.402350827282874
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.4458 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4086 %
Double Excitation Contribution (+/-): 0.1118 % / 0.4795 %
||T1||/||T2|| : 12.9652
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 1 | 19 | | -0.532547 |
| 5 1 | 1 2 | 7 | | 0.821308 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 5 1 2 2 | 11 6 | (-) 126 | 0.025995 |
| 5 1 1 1 | 6 1 2 2 | 12 6 | (-) 127 | 0.015806 |
| 1 1 5 1 | 2 1 1 2 | 20 6 | (-) 135 | -0.019916 |
| 1 1 5 1 | 3 1 1 2 | 21 6 | (-) 136 | -0.016968 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9797
Printed all single excitations greater than 0.199408
Printed all double excitations greater than 0.015380
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.0659 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6537 %
Double Excitation Contribution (+/-): 0.2749 % / 1.0715 %
||T1||/||T2|| : 8.5601
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 1 | 19 | | 0.817854 |
| 5 1 | 1 2 | 7 | | 0.541318 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 5 1 2 2 | 11 6 | (-) 126 | 0.035672 |
| 1 1 5 1 | 2 1 1 2 | 20 6 | (-) 135 | -0.024050 |
| 7 5 3 5 | 3 3 1 1 | 18 17 | (-) 386 | -0.024236 |
| 1 5 5 5 | 3 2 1 1 | 21 16 | (-) 366 | 0.032884 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9826
Printed all single excitations greater than 0.198649
Printed all double excitations greater than 0.023206
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.2859 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0560 %
Double Excitation Contribution (+/-): 0.1385 % / 0.8054 %
||T1||/||T2|| : 10.2439
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 1 | 19 | | -0.207015 |
| 1 5 | 2 1 | 20 | | 0.968004 |
+-----------------------------------------------------------------------------+
| 5 5 1 5 | 4 4 1 1 | 4 18 | (-) 395 | -0.019967 |
| 2 6 5 5 | 2 2 1 1 | 15 12 | (-) 640 | -0.024426 |
| 3 7 5 5 | 2 2 1 1 | 15 12 | (-) 835 | -0.024426 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9907
Printed all single excitations greater than 0.199054
Printed all double excitations greater than 0.019431
*******************************************************************************
--------------------------
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 0.6652988612 18.1037029278
2 0.7641329972 20.7931165743
3 1.3164690059 35.8229439208
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -103.703042345036252
@@ 6 2 -103.604208209084362
@@ 6 3 -103.051872200354978
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.1037 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3700 %
Double Excitation Contribution : 3.6300 %
||T1||/||T2|| : 5.1525
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 | | 0.956812 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.045334 |
| 5 6 1 5 | 5 2 1 1 | 5 12 | 258 | -0.053380 |
| 6 1 1 1 | 3 5 2 1 | 6 5 | 365 | -0.077804 |
| 6 1 1 1 | 1 1 1 2 | 1 6 | 375 | 0.039548 |
| 5 1 2 1 | 1 5 1 1 | 7 5 | 366 | -0.040305 |
| 2 1 5 1 | 2 5 1 1 | 15 5 | 374 | 0.053439 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9657
Printed all single excitations greater than 0.196336
Printed all double excitations greater than 0.038105
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.7931 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9027 %
Double Excitation Contribution : 3.0973 %
||T1||/||T2|| : 5.5934
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 | | 0.968818 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 5 4 2 1 | 11 8 | 172 | -0.038014 |
| 6 1 2 2 | 2 5 1 1 | 14 9 | 198 | 0.038086 |
| 1 1 5 2 | 3 3 1 1 | 21 7 | 159 | 0.038636 |
| 5 4 1 3 | 4 1 1 1 | 4 10 | 211 | -0.037858 |
| 1 6 5 5 | 2 1 1 1 | 20 11 | 250 | -0.064585 |
| 6 5 1 5 | 2 5 2 1 | 5 19 | 574 | 0.045029 |
| 6 5 1 5 | 3 5 2 1 | 6 19 | 575 | 0.037567 |
| 5 5 2 5 | 6 4 1 1 | 12 18 | 566 | -0.046861 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9769
Printed all single excitations greater than 0.196878
Printed all double excitations greater than 0.035198
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 35.8229 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7471 %
Double Excitation Contribution : 5.2529 %
||T1||/||T2|| : 4.2470
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 | | 0.957906 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 2 2 1 2 | 20 4 | 89 | 0.057310 |
| 6 1 1 1 | 3 4 2 2 | 6 9 | 425 | -0.088022 |
| 2 1 5 1 | 2 5 1 1 | 15 5 | 374 | 0.067927 |
| 2 1 5 1 | 2 4 1 2 | 15 9 | 434 | 0.098011 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9710
Printed all single excitations greater than 0.194676
Printed all double excitations greater than 0.045839
*******************************************************************************
--------------------------
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 0.6166360624 16.7795208109
2 0.7551815756 20.5495360025
3 1.3026199217 35.4460911700
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -103.751705143913327
@@ 6 2 -103.613159630663191
@@ 6 3 -103.065721284542761
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.7795 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1664 %
Double Excitation Contribution (+/-): 0.1647 % / 0.6689 %
||T1||/||T2|| : 10.9071
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 | | -0.208538 |
| 6 1 | 1 2 | 4 | | 0.959833 |
+-----------------------------------------------------------------------------+
| 5 6 1 5 | 5 2 1 1 | 5 12 | (-) 258 | -0.020110 |
| 6 1 1 1 | 3 5 2 1 | 6 5 | (-) 365 | 0.030807 |
| 5 1 2 1 | 5 5 1 1 | 11 5 | (-) 370 | -0.018438 |
| 2 1 5 1 | 2 5 1 1 | 15 5 | (-) 374 | -0.023674 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9834
Printed all single excitations greater than 0.199165
Printed all double excitations greater than 0.018260
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.5495 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1786 %
Double Excitation Contribution (+/-): 0.1369 % / 0.6845 %
||T1||/||T2|| : 10.9884
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 | | 0.972357 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 5 4 2 1 | 11 8 | (-) 172 | -0.018964 |
| 6 1 2 2 | 2 5 1 1 | 14 9 | (-) 198 | 0.019441 |
| 1 1 5 2 | 3 3 1 1 | 21 7 | (-) 159 | 0.019493 |
| 5 4 1 3 | 4 1 1 1 | 4 10 | (-) 211 | -0.019083 |
| 5 6 1 5 | 5 2 1 1 | 5 12 | (-) 258 | -0.021782 |
| 6 5 1 5 | 2 5 2 1 | 5 19 | (-) 574 | -0.018462 |
| 5 5 2 5 | 5 4 1 1 | 11 18 | (-) 565 | 0.019306 |
| 5 5 2 5 | 6 4 1 1 | 12 18 | (-) 566 | 0.028950 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9742
Printed all single excitations greater than 0.199177
Printed all double excitations greater than 0.018126
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 35.4461 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5218 %
Double Excitation Contribution (+/-): 0.2885 % / 1.1898 %
||T1||/||T2|| : 8.1638
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 | | 0.972429 |
+-----------------------------------------------------------------------------+
| 6 1 1 1 | 3 4 2 2 | 6 9 | (+) 425 | -0.031845 |
| 6 1 1 1 | 3 4 2 2 | 6 9 | (-) 425 | 0.045982 |
| 2 1 5 1 | 2 5 1 1 | 15 5 | (-) 374 | 0.043724 |
| 2 1 5 1 | 2 4 1 2 | 15 9 | (-) 434 | -0.036166 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9757
Printed all single excitations greater than 0.198516
Printed all double excitations greater than 0.024317
*******************************************************************************
--------------------------
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 0.6652988613 18.1037029302
2 0.7641329973 20.7931165767
3 1.3164690061 35.8229439250
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -103.703042344951683
@@ 7 2 -103.604208208996511
@@ 7 3 -103.051872200201160
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.1037 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3700 %
Double Excitation Contribution : 3.6300 %
||T1||/||T2|| : 5.1525
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 | | 0.956812 |
+-----------------------------------------------------------------------------+
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.045334 |
| 5 7 1 5 | 5 2 1 1 | 5 12 | 258 | -0.053380 |
| 7 1 1 1 | 3 5 2 1 | 6 5 | 470 | -0.077804 |
| 7 1 1 1 | 1 1 1 2 | 1 6 | 480 | 0.039548 |
| 8 1 2 1 | 1 5 1 1 | 7 5 | 471 | -0.040305 |
| 3 1 5 1 | 2 5 1 1 | 15 5 | 479 | 0.053439 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9657
Printed all single excitations greater than 0.196336
Printed all double excitations greater than 0.038105
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.7931 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9027 %
Double Excitation Contribution : 3.0973 %
||T1||/||T2|| : 5.5934
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 | | 0.968818 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 5 3 2 1 | 11 8 | 172 | -0.037858 |
| 5 1 1 3 | 4 5 1 1 | 4 10 | 211 | -0.038014 |
| 6 1 2 3 | 2 4 1 1 | 14 9 | 198 | 0.038636 |
| 1 1 5 3 | 3 2 1 1 | 21 7 | 159 | 0.038086 |
| 1 7 5 5 | 2 1 1 1 | 20 11 | 250 | -0.064585 |
| 7 5 1 5 | 2 5 2 1 | 5 19 | 679 | 0.045029 |
| 7 5 1 5 | 3 5 2 1 | 6 19 | 680 | 0.037567 |
| 5 5 3 5 | 5 4 1 1 | 12 18 | 671 | -0.046861 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9769
Printed all single excitations greater than 0.196878
Printed all double excitations greater than 0.035198
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 35.8229 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7471 %
Double Excitation Contribution : 5.2529 %
||T1||/||T2|| : 4.2470
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 | | 0.957906 |
+-----------------------------------------------------------------------------+
| 1 3 5 1 | 2 2 1 2 | 20 4 | 89 | 0.057310 |
| 5 1 3 1 | 4 5 1 2 | 11 10 | 550 | -0.088022 |
| 3 1 5 1 | 2 5 1 1 | 15 5 | 479 | 0.067927 |
| 7 2 1 2 | 2 1 2 1 | 5 11 | 559 | 0.098011 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9710
Printed all single excitations greater than 0.194676
Printed all double excitations greater than 0.045839
*******************************************************************************
--------------------------
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 0.6166360624 16.7795208118
2 0.7551815757 20.5495360049
3 1.3026199219 35.4460911738
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -103.751705143877700
@@ 7 2 -103.613159630573691
@@ 7 3 -103.065721284404006
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.7795 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1664 %
Double Excitation Contribution (+/-): 0.1647 % / 0.6689 %
||T1||/||T2|| : 10.9071
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 | | -0.208538 |
| 7 1 | 1 2 | 4 | | 0.959833 |
+-----------------------------------------------------------------------------+
| 5 7 1 5 | 5 2 1 1 | 5 12 | (-) 258 | -0.020110 |
| 7 1 1 1 | 3 5 2 1 | 6 5 | (-) 470 | 0.030807 |
| 5 1 3 1 | 6 5 1 1 | 13 5 | (-) 477 | -0.018438 |
| 3 1 5 1 | 2 5 1 1 | 15 5 | (-) 479 | -0.023674 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9834
Printed all single excitations greater than 0.199165
Printed all double excitations greater than 0.018260
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.5495 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1786 %
Double Excitation Contribution (+/-): 0.1369 % / 0.6845 %
||T1||/||T2|| : 10.9884
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 | | 0.972357 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 5 3 2 1 | 11 8 | (-) 172 | -0.019083 |
| 5 1 1 3 | 4 5 1 1 | 4 10 | (-) 211 | -0.018964 |
| 6 1 2 3 | 2 4 1 1 | 14 9 | (-) 198 | 0.019493 |
| 1 1 5 3 | 3 2 1 1 | 21 7 | (-) 159 | 0.019441 |
| 5 7 1 5 | 5 2 1 1 | 5 12 | (-) 258 | -0.021782 |
| 7 5 1 5 | 2 5 2 1 | 5 19 | (-) 679 | -0.018462 |
| 5 5 3 5 | 4 4 1 1 | 11 18 | (-) 670 | 0.019306 |
| 5 5 3 5 | 5 4 1 1 | 12 18 | (-) 671 | 0.028950 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9742
Printed all single excitations greater than 0.199177
Printed all double excitations greater than 0.018126
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 35.4461 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5218 %
Double Excitation Contribution (+/-): 0.2885 % / 1.1898 %
||T1||/||T2|| : 8.1638
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 | | 0.972429 |
+-----------------------------------------------------------------------------+
| 5 1 3 1 | 4 5 1 2 | 11 10 | (+) 550 | -0.031845 |
| 5 1 3 1 | 4 5 1 2 | 11 10 | (-) 550 | 0.045982 |
| 3 1 5 1 | 2 5 1 1 | 15 5 | (-) 479 | 0.043724 |
| 7 2 1 2 | 2 1 2 1 | 5 11 | (-) 559 | -0.036166 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9757
Printed all single excitations greater than 0.198516
Printed all double excitations greater than 0.024317
*******************************************************************************
--------------------------
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 1.1585084853 31.5246195038
2 1.1623170540 31.6282559291
3 1.4269172581 38.8283937471
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -103.209832720991741
@@ 8 2 -103.206024152323977
@@ 8 3 -102.941423948142244
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 31.5246 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9979 %
Double Excitation Contribution : 4.0021 %
||T1||/||T2|| : 4.8976
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 | | 0.685663 |
| 7 2 | 1 1 | 3 | | 0.685662 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 2 2 2 2 | 5 4 | 211 | 0.062640 |
| 5 3 2 1 | 5 1 1 1 | 11 1 | 172 | 0.041458 |
| 7 2 1 1 | 2 2 2 2 | 5 4 | 406 | 0.062640 |
| 5 2 3 1 | 4 1 1 1 | 11 1 | 367 | 0.041458 |
| 8 1 1 1 | 1 1 1 2 | 1 6 | 597 | -0.045836 |
| 6 2 3 2 | 2 2 1 1 | 7 12 | 657 | -0.045836 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9776
Printed all single excitations greater than 0.195957
Printed all double excitations greater than 0.040011
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 31.6283 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1980 %
Double Excitation Contribution : 2.8020 %
||T1||/||T2|| : 5.8897
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 | | 0.688459 |
| 7 2 | 1 1 | 3 | | -0.688459 |
+-----------------------------------------------------------------------------+
| 8 1 1 1 | 1 1 1 2 | 1 6 | 597 | 0.045496 |
| 8 1 1 1 | 1 2 1 2 | 1 7 | 606 | -0.038579 |
| 6 2 3 2 | 2 2 1 1 | 7 12 | 657 | -0.045497 |
| 6 3 3 3 | 2 1 1 1 | 7 13 | 666 | 0.038579 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9773
Printed all single excitations greater than 0.197178
Printed all double excitations greater than 0.033479
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 38.8284 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0151 %
Double Excitation Contribution : 99.9849 %
||T1||/||T2|| : 0.0123
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 | | 0.008419 |
| 7 2 | 1 1 | 3 | | -0.008419 |
+-----------------------------------------------------------------------------+
| 5 3 2 1 | 6 1 1 2 | 12 3 | 203 | 0.412090 |
| 2 7 5 5 | 2 2 1 1 | 15 12 | 341 | 0.512030 |
| 5 2 3 1 | 5 1 1 2 | 12 3 | 398 | -0.412089 |
| 3 6 5 5 | 2 2 1 1 | 15 12 | 536 | -0.512029 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9296
Printed all single excitations greater than 0.002462
Printed all double excitations greater than 0.199985
*******************************************************************************
--------------------------
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 1.1353437486 30.8942749545
2 1.1573487034 31.4930602340
3 1.3561960519 36.9039718321
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -103.232997457647883
@@ 8 2 -103.210992502849450
@@ 8 3 -103.012145154389415
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 30.8943 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1801 %
Double Excitation Contribution (+/-): 0.1920 % / 0.6279 %
||T1||/||T2|| : 10.9986
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 | | 0.690077 |
| 7 2 | 1 1 | 3 | | 0.690077 |
+-----------------------------------------------------------------------------+
| 8 1 1 1 | 1 1 1 2 | 1 6 | (-) 597 | 0.022572 |
| 8 1 1 1 | 1 2 1 2 | 1 7 | (-) 606 | -0.019090 |
| 6 2 3 2 | 2 2 1 1 | 7 12 | (-) 657 | 0.022572 |
| 6 3 3 3 | 2 1 1 1 | 7 13 | (-) 666 | -0.019090 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9768
Printed all single excitations greater than 0.199178
Printed all double excitations greater than 0.018109
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 31.4931 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6859 %
Double Excitation Contribution (+/-): 0.2650 % / 1.0491 %
||T1||/||T2|| : 8.6658
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 | | -0.693157 |
| 7 2 | 1 1 | 3 | | 0.693157 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 211 | 0.034868 |
| 7 2 1 1 | 2 2 2 2 | 5 4 | (-) 406 | -0.034868 |
| 8 1 1 1 | 1 1 1 2 | 1 6 | (-) 597 | 0.023102 |
| 6 2 3 2 | 2 2 1 1 | 7 12 | (-) 657 | -0.023102 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9821
Printed all single excitations greater than 0.198682
Printed all double excitations greater than 0.022927
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 36.9040 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.4649 %
Double Excitation Contribution (+/-): 0.5107 % / 97.0244 %
||T1||/||T2|| : 0.1590
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 | | 0.137839 |
| 8 1 | 1 2 | 2 | | -0.073369 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 211 | -0.640688 |
| 7 2 1 1 | 2 2 2 2 | 5 4 | (-) 406 | -0.640688 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9194
Printed all single excitations greater than 0.031400
Printed all double excitations greater than 0.197520
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 : -104.3683412062835316
Iter. 1: Coupled cluster CC3 energy : -104.3714475603072174
Iter. 2: Coupled cluster CC3 energy : -104.3715830531356943
Iter. 3: Coupled cluster CC3 energy : -104.3716388723205881
Iter. 4: Coupled cluster CC3 energy : -104.3716404933240653
Iter. 5: Coupled cluster CC3 energy : -104.3716400261460393
Iter. 6: Coupled cluster CC3 energy : -104.3716400135848801
Iter. 7: Coupled cluster CC3 energy : -104.3716400218447973
CC3 energy converged to within 0.10D-07 is -104.371640021845
Final 2-norm of the CC vector function: 4.62116008D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -104.1632716507
Total RSTAR energy: -104.3683412063
Total CC3 energy: -104.3716400218
+--------------------------------------------+
! 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= 1.011876
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8329746069 22.6663920666
2 0.9185519135 24.9950690357
3 1.0121251166 27.5413254173
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -103.538665414905978
@@ 1 2 -103.453088108319051
@@ 1 3 -103.359514905209878
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.6664 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0781 %
Double Excitation Contribution : 3.9219 %
||T1||/||T2|| : 4.9495
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 | | 0.966958 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 1 2 | 15 6 | 111 | -0.077918 |
| 5 5 5 5 | 1 1 1 1 | 15 15 | 120 | 0.076930 |
| 6 5 2 1 | 1 1 1 2 | 13 7 | 505 | 0.040236 |
| 6 5 2 1 | 2 1 1 2 | 14 7 | 518 | -0.039822 |
| 7 5 3 1 | 1 1 1 2 | 16 7 | 547 | 0.040236 |
| 7 5 3 1 | 2 1 1 2 | 17 7 | 563 | -0.039822 |
| 1 5 5 1 | 2 1 1 2 | 20 7 | 617 | -0.045261 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9775
Printed all single excitations greater than 0.196039
Printed all double excitations greater than 0.039608
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.9951 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2839 %
Double Excitation Contribution : 4.7161 %
||T1||/||T2|| : 4.4949
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 | | 0.953811 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 6 6 | 21 | -0.098423 |
| 5 1 5 1 | 1 1 1 2 | 15 6 | 111 | 0.074697 |
| 1 5 5 1 | 1 1 1 2 | 19 7 | 598 | 0.066718 |
| 1 6 5 2 | 1 1 1 1 | 19 13 | 604 | 0.043773 |
| 1 7 5 3 | 1 1 1 1 | 19 16 | 607 | 0.043773 |
| 1 1 5 5 | 2 1 1 1 | 20 19 | 629 | -0.055372 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9677
Printed all single excitations greater than 0.195227
Printed all double excitations greater than 0.043433
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.5413 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4856 %
Double Excitation Contribution : 4.5144 %
||T1||/||T2|| : 4.5990
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 7 | | 0.967421 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 7 6 | 27 | -0.057970 |
| 5 1 5 1 | 1 2 1 2 | 15 7 | 112 | 0.054317 |
| 6 2 5 1 | 1 1 1 2 | 11 3 | 268 | 0.062341 |
| 7 3 5 1 | 1 1 1 2 | 11 3 | 359 | 0.062341 |
| 1 1 5 5 | 2 2 1 1 | 20 20 | 630 | -0.049786 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9759
Printed all single excitations greater than 0.195433
Printed all double excitations greater than 0.042494
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.012125
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.832975 22.666399
2 0.918552 24.995074
3 1.012125 27.541331
Converged root to diff. -0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -103.359514701090831
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.6664 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0781 %
Double Excitation Contribution : 3.9219 %
||T1||/||T2|| : 4.9495
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 | | 0.966958 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 1 2 | 15 6 | 111 | -0.077918 |
| 5 5 5 5 | 1 1 1 1 | 15 15 | 120 | 0.076930 |
| 6 5 2 1 | 1 1 1 2 | 13 7 | 505 | 0.040236 |
| 6 5 2 1 | 2 1 1 2 | 14 7 | 518 | -0.039822 |
| 7 5 3 1 | 1 1 1 2 | 16 7 | 547 | 0.040236 |
| 7 5 3 1 | 2 1 1 2 | 17 7 | 563 | -0.039822 |
| 1 5 5 1 | 2 1 1 2 | 20 7 | 617 | -0.045261 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9775
Printed all single excitations greater than 0.196039
Printed all double excitations greater than 0.039608
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.9951 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2839 %
Double Excitation Contribution : 4.7161 %
||T1||/||T2|| : 4.4949
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 | | 0.953811 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 6 6 | 21 | -0.098423 |
| 5 1 5 1 | 1 1 1 2 | 15 6 | 111 | 0.074697 |
| 1 5 5 1 | 1 1 1 2 | 19 7 | 598 | 0.066718 |
| 1 6 5 2 | 1 1 1 1 | 19 13 | 604 | 0.043773 |
| 1 7 5 3 | 1 1 1 1 | 19 16 | 607 | 0.043773 |
| 1 1 5 5 | 2 1 1 1 | 20 19 | 629 | -0.055372 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9677
Printed all single excitations greater than 0.195227
Printed all double excitations greater than 0.043433
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.5413 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4856 %
Double Excitation Contribution : 4.5144 %
||T1||/||T2|| : 4.5990
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 7 | | 0.967421 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 7 6 | 27 | -0.057970 |
| 5 1 5 1 | 1 2 1 2 | 15 7 | 112 | 0.054317 |
| 6 2 5 1 | 1 1 1 2 | 11 3 | 268 | 0.062341 |
| 7 3 5 1 | 1 1 1 2 | 11 3 | 359 | 0.062341 |
| 1 1 5 5 | 2 2 1 1 | 20 20 | 630 | -0.049786 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9759
Printed all single excitations greater than 0.195433
Printed all double excitations greater than 0.042494
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= 0.918552
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.832934 22.665285
2 0.918548 24.994956
Converged root to diff. 0.000004 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -103.453092272901799
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.6653 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0905 %
Double Excitation Contribution : 3.9095 %
||T1||/||T2|| : 4.9577
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 | | 0.967007 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 1 2 | 15 6 | 111 | -0.077768 |
| 5 5 5 5 | 1 1 1 1 | 15 15 | 120 | 0.076726 |
| 6 5 2 1 | 1 1 1 2 | 13 7 | 505 | 0.040116 |
| 6 5 2 1 | 2 1 1 2 | 14 7 | 518 | -0.039776 |
| 7 5 3 1 | 1 1 1 2 | 16 7 | 547 | 0.040116 |
| 7 5 3 1 | 2 1 1 2 | 17 7 | 563 | -0.039776 |
| 1 5 5 1 | 2 1 1 2 | 20 7 | 617 | -0.045172 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9775
Printed all single excitations greater than 0.196052
Printed all double excitations greater than 0.039545
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.9950 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3022 %
Double Excitation Contribution : 4.6978 %
||T1||/||T2|| : 4.5040
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 | | 0.953895 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 6 6 | 21 | -0.098184 |
| 5 1 5 1 | 1 1 1 2 | 15 6 | 111 | 0.074464 |
| 1 5 5 1 | 1 1 1 2 | 19 7 | 598 | 0.066624 |
| 1 6 5 2 | 1 1 1 1 | 19 13 | 604 | 0.043676 |
| 1 7 5 3 | 1 1 1 1 | 19 16 | 607 | 0.043676 |
| 1 1 5 5 | 2 1 1 1 | 20 19 | 629 | -0.055281 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9677
Printed all single excitations greater than 0.195246
Printed all double excitations greater than 0.043349
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.832934
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.832900 22.664360
Converged root to diff. 0.000034 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -103.538740076233921
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.6644 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1013 %
Double Excitation Contribution : 3.8987 %
||T1||/||T2|| : 4.9649
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 | | 0.967065 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 1 2 | 15 6 | 111 | -0.077625 |
| 5 5 5 5 | 1 1 1 1 | 15 15 | 120 | 0.076543 |
| 6 5 2 1 | 1 1 1 2 | 13 7 | 505 | 0.040016 |
| 6 5 2 1 | 2 1 1 2 | 14 7 | 518 | -0.039740 |
| 7 5 3 1 | 1 1 1 2 | 16 7 | 547 | 0.040016 |
| 7 5 3 1 | 2 1 1 2 | 17 7 | 563 | -0.039740 |
| 1 5 5 1 | 2 1 1 2 | 20 7 | 617 | -0.045097 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9775
Printed all single excitations greater than 0.196063
Printed all double excitations greater than 0.039490
--------------------------
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= 0.956792
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7138301501 19.4243064752
2 0.8818219582 23.9955961106
3 0.9578469869 26.0643423736
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -103.657809871738621
@@ 1 2 -103.489818063598477
@@ 1 3 -103.413793034993745
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.4243 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4870 %
Double Excitation Contribution (+/-): 0.1499 % / 0.3631 %
||T1||/||T2|| : 13.9266
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 | | -0.539703 |
| 5 5 | 1 1 | 15 | | 0.817872 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 1 2 | 15 6 | (+) 111 | -0.025391 |
| 5 5 5 5 | 2 1 1 1 | 16 15 | (-) 135 | 0.015058 |
| 1 5 5 1 | 2 1 1 2 | 20 7 | (-) 617 | -0.016325 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9805
Printed all single excitations greater than 0.199486
Printed all double excitations greater than 0.014324
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.9956 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3618 %
Double Excitation Contribution (+/-): 0.3596 % / 1.2786 %
||T1||/||T2|| : 7.7487
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 | | 0.805751 |
| 5 5 | 1 1 | 15 | | 0.555159 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 1 2 | 15 6 | (-) 111 | 0.057840 |
| 1 5 5 1 | 2 1 1 2 | 20 7 | (-) 617 | -0.028387 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9806
Printed all single excitations greater than 0.198355
Printed all double excitations greater than 0.025598
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.0643 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5251 %
Double Excitation Contribution (+/-): 0.4218 % / 1.0531 %
||T1||/||T2|| : 8.1732
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 | | -0.209409 |
| 1 1 | 2 2 | 7 | | 0.964530 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 7 6 | (-) 27 | 0.042197 |
| 5 1 5 1 | 1 2 1 2 | 15 7 | (-) 112 | 0.025518 |
| 6 2 5 1 | 1 1 1 2 | 11 3 | (+) 268 | 0.028553 |
| 6 2 5 1 | 1 1 1 2 | 11 3 | (-) 268 | 0.028476 |
| 7 3 5 1 | 1 1 1 2 | 11 3 | (+) 359 | 0.028553 |
| 7 3 5 1 | 1 1 1 2 | 11 3 | (-) 359 | 0.028476 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9899
Printed all single excitations greater than 0.198520
Printed all double excitations greater than 0.024289
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= 0.957847
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.713831 19.424330
2 0.881824 23.995643
3 0.957849 26.064386
Converged root to diff. -0.000002 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -103.413791444832555
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.4243 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4870 %
Double Excitation Contribution (+/-): 0.1499 % / 0.3631 %
||T1||/||T2|| : 13.9266
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 | | -0.539703 |
| 5 5 | 1 1 | 15 | | 0.817872 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 1 2 | 15 6 | (+) 111 | -0.025391 |
| 5 5 5 5 | 2 1 1 1 | 16 15 | (-) 135 | 0.015058 |
| 1 5 5 1 | 2 1 1 2 | 20 7 | (-) 617 | -0.016325 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9805
Printed all single excitations greater than 0.199486
Printed all double excitations greater than 0.014324
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.9956 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3618 %
Double Excitation Contribution (+/-): 0.3596 % / 1.2786 %
||T1||/||T2|| : 7.7487
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 | | 0.805750 |
| 5 5 | 1 1 | 15 | | 0.555160 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 1 2 | 15 6 | (-) 111 | 0.057840 |
| 1 5 5 1 | 2 1 1 2 | 20 7 | (-) 617 | -0.028387 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9806
Printed all single excitations greater than 0.198355
Printed all double excitations greater than 0.025598
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.0644 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5251 %
Double Excitation Contribution (+/-): 0.4218 % / 1.0531 %
||T1||/||T2|| : 8.1732
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 | | -0.209411 |
| 1 1 | 2 2 | 7 | | 0.964530 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 7 6 | (-) 27 | 0.042197 |
| 5 1 5 1 | 1 2 1 2 | 15 7 | (-) 112 | 0.025518 |
| 6 2 5 1 | 1 1 1 2 | 11 3 | (+) 268 | 0.028553 |
| 6 2 5 1 | 1 1 1 2 | 11 3 | (-) 268 | 0.028476 |
| 7 3 5 1 | 1 1 1 2 | 11 3 | (+) 359 | 0.028553 |
| 7 3 5 1 | 1 1 1 2 | 11 3 | (-) 359 | 0.028476 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9899
Printed all single excitations greater than 0.198520
Printed all double excitations greater than 0.024289
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= 0.881824
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.713792 19.423266
2 0.881821 23.995584
Converged root to diff. 0.000002 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -103.489818524506703
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.4233 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4880 %
Double Excitation Contribution (+/-): 0.1494 % / 0.3625 %
||T1||/||T2|| : 13.9399
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 | | -0.539719 |
| 5 5 | 1 1 | 15 | | 0.817872 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 1 2 | 15 6 | (+) 111 | -0.025346 |
| 5 5 5 5 | 2 1 1 1 | 16 15 | (-) 135 | 0.015052 |
| 1 5 5 1 | 2 1 1 2 | 20 7 | (-) 617 | -0.016305 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9805
Printed all single excitations greater than 0.199487
Printed all double excitations greater than 0.014311
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.9956 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3674 %
Double Excitation Contribution (+/-): 0.3585 % / 1.2741 %
||T1||/||T2|| : 7.7623
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 | | 0.805808 |
| 5 5 | 1 1 | 15 | | 0.555120 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 1 2 | 15 6 | (-) 111 | 0.057688 |
| 1 5 5 1 | 2 1 1 2 | 20 7 | (-) 617 | -0.028310 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9806
Printed all single excitations greater than 0.198361
Printed all double excitations greater than 0.025554
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.713792
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.713715 19.421165
Converged root to diff. 0.000077 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -103.657925302870964
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.4212 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4902 %
Double Excitation Contribution (+/-): 0.1484 % / 0.3614 %
||T1||/||T2|| : 13.9696
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 | | -0.539706 |
| 5 5 | 1 1 | 15 | | 0.817905 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 1 2 | 15 6 | (+) 111 | -0.025234 |
| 5 5 5 5 | 2 1 1 1 | 16 15 | (-) 135 | 0.015040 |
| 1 5 5 1 | 2 1 1 2 | 20 7 | (-) 617 | -0.016261 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9805
Printed all single excitations greater than 0.199490
Printed all double excitations greater than 0.014280
*******************************************************************************
--------------------------
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= 1.381302
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7197960224 19.5866461173
2 0.7623483204 20.7445530496
3 1.3767199136 37.4624545197
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -103.651843999481613
@@ 2 2 -103.609291701394881
@@ 2 3 -102.994920108198798
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.5866 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2808 %
Double Excitation Contribution : 3.7192 %
||T1||/||T2|| : 5.0880
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 | | 0.975126 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 3 3 1 1 | 7 17 | 215 | 0.049013 |
| 1 5 2 5 | 4 3 1 1 | 8 17 | 216 | 0.043943 |
| 6 5 5 5 | 1 2 1 1 | 11 16 | 206 | -0.044898 |
| 6 5 5 5 | 2 2 1 1 | 12 16 | 207 | -0.042934 |
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.064174 |
| 5 5 2 1 | 2 6 1 1 | 8 6 | 434 | -0.044324 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | 0.044433 |
| 5 5 2 1 | 5 6 1 1 | 11 6 | 437 | -0.041470 |
| 2 5 5 1 | 1 6 1 1 | 14 6 | 440 | -0.059265 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9861
Printed all single excitations greater than 0.196246
Printed all double excitations greater than 0.038570
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.7446 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5615 %
Double Excitation Contribution : 4.4385 %
||T1||/||T2|| : 4.6400
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 | | 0.972270 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 5 2 1 | 3 5 | 55 | 0.064015 |
| 2 1 1 1 | 2 5 2 1 | 4 5 | 56 | 0.043783 |
| 1 1 2 1 | 3 4 1 1 | 7 4 | 46 | -0.079003 |
| 1 1 2 1 | 4 4 1 1 | 8 4 | 47 | -0.077818 |
| 6 1 5 1 | 2 4 1 1 | 12 4 | 51 | 0.046741 |
| 6 1 1 5 | 1 4 2 1 | 4 22 | 670 | -0.044965 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9838
Printed all single excitations greater than 0.195511
Printed all double excitations greater than 0.042136
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 37.4625 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 79.4936 %
Double Excitation Contribution : 20.5064 %
||T1||/||T2|| : 1.9689
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 | | 0.796147 |
| 6 5 | 2 1 | 12 | | -0.366505 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 3 3 1 1 | 7 17 | 215 | -0.326114 |
| 6 5 1 1 | 1 6 1 1 | 1 6 | 427 | 0.137580 |
| 8 5 3 1 | 1 6 1 1 | 13 6 | 439 | 0.130692 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9542
Printed all single excitations greater than 0.178318
Printed all double excitations greater than 0.090568
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.376720
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.719793 19.586565
2 0.762344 20.744430
3 1.376737 37.462924
Converged root to diff. -0.000017 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -102.994902854937095
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.5866 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2809 %
Double Excitation Contribution : 3.7191 %
||T1||/||T2|| : 5.0881
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 | | 0.975126 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 3 3 1 1 | 7 17 | 215 | 0.049009 |
| 1 5 2 5 | 4 3 1 1 | 8 17 | 216 | 0.043944 |
| 6 5 5 5 | 1 2 1 1 | 11 16 | 206 | -0.044894 |
| 6 5 5 5 | 2 2 1 1 | 12 16 | 207 | -0.042935 |
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.064171 |
| 5 5 2 1 | 2 6 1 1 | 8 6 | 434 | -0.044323 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | 0.044432 |
| 5 5 2 1 | 5 6 1 1 | 11 6 | 437 | -0.041470 |
| 2 5 5 1 | 1 6 1 1 | 14 6 | 440 | -0.059266 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9861
Printed all single excitations greater than 0.196246
Printed all double excitations greater than 0.038570
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.7444 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5615 %
Double Excitation Contribution : 4.4385 %
||T1||/||T2|| : 4.6401
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 | | 0.972271 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 5 2 1 | 3 5 | 55 | 0.064015 |
| 2 1 1 1 | 2 5 2 1 | 4 5 | 56 | 0.043782 |
| 1 1 2 1 | 3 4 1 1 | 7 4 | 46 | -0.079003 |
| 1 1 2 1 | 4 4 1 1 | 8 4 | 47 | -0.077819 |
| 6 1 5 1 | 2 4 1 1 | 12 4 | 51 | 0.046741 |
| 6 1 1 5 | 1 4 2 1 | 4 22 | 670 | -0.044964 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9838
Printed all single excitations greater than 0.195511
Printed all double excitations greater than 0.042136
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 37.4629 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 79.5396 %
Double Excitation Contribution : 20.4604 %
||T1||/||T2|| : 1.9717
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 | | 0.796443 |
| 6 5 | 2 1 | 12 | | -0.366465 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 3 3 1 1 | 7 17 | 215 | -0.325658 |
| 6 5 1 1 | 1 6 1 1 | 1 6 | 427 | 0.137218 |
| 8 5 3 1 | 1 6 1 1 | 13 6 | 439 | 0.130556 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9542
Printed all single excitations greater than 0.178370
Printed all double excitations greater than 0.090466
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= 0.762344
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.719571 19.580517
2 0.762036 20.736047
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= 0.762036
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.719571 19.580514
2 0.762036 20.736042
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -103.609604486464818
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.5805 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3529 %
Double Excitation Contribution : 3.6471 %
||T1||/||T2|| : 5.1399
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 | | 0.975539 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 3 3 1 1 | 7 17 | 215 | 0.048043 |
| 1 5 2 5 | 4 3 1 1 | 8 17 | 216 | 0.043798 |
| 6 5 5 5 | 1 2 1 1 | 11 16 | 206 | -0.044030 |
| 6 5 5 5 | 2 2 1 1 | 12 16 | 207 | -0.042375 |
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.063171 |
| 5 5 2 1 | 2 6 1 1 | 8 6 | 434 | -0.044109 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | 0.043638 |
| 5 5 2 1 | 5 6 1 1 | 11 6 | 437 | -0.041239 |
| 2 5 5 1 | 1 6 1 1 | 14 6 | 440 | -0.058444 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9862
Printed all single excitations greater than 0.196319
Printed all double excitations greater than 0.038195
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.7360 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6768 %
Double Excitation Contribution : 4.3232 %
||T1||/||T2|| : 4.7044
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 | | 0.973086 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 5 2 1 | 3 5 | 55 | 0.062593 |
| 2 1 1 1 | 2 5 2 1 | 4 5 | 56 | 0.043596 |
| 1 1 2 1 | 3 4 1 1 | 7 4 | 46 | -0.077588 |
| 1 1 2 1 | 4 4 1 1 | 8 4 | 47 | -0.076500 |
| 6 1 5 1 | 2 4 1 1 | 12 4 | 51 | 0.045934 |
| 6 1 1 5 | 1 4 2 1 | 4 22 | 670 | -0.044483 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9842
Printed all single excitations greater than 0.195629
Printed all double excitations greater than 0.041584
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.719571
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.719560 19.580214
Converged root to diff. 0.000011 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -103.652080362643630
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.5802 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3567 %
Double Excitation Contribution : 3.6433 %
||T1||/||T2|| : 5.1427
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 | | 0.975559 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 3 3 1 1 | 7 17 | 215 | 0.047995 |
| 1 5 2 5 | 4 3 1 1 | 8 17 | 216 | 0.043786 |
| 6 5 5 5 | 1 2 1 1 | 11 16 | 206 | -0.043988 |
| 6 5 5 5 | 2 2 1 1 | 12 16 | 207 | -0.042344 |
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.063121 |
| 5 5 2 1 | 2 6 1 1 | 8 6 | 434 | -0.044097 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | 0.043600 |
| 5 5 2 1 | 5 6 1 1 | 11 6 | 437 | -0.041225 |
| 2 5 5 1 | 1 6 1 1 | 14 6 | 440 | -0.058402 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9862
Printed all single excitations greater than 0.196323
Printed all double excitations greater than 0.038175
*******************************************************************************
--------------------------
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= 1.359742
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6199242890 16.8689980097
2 0.7434015571 20.2289853924
3 1.3563175150 36.9072770116
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -103.751715732820827
@@ 2 2 -103.628238464748961
@@ 2 3 -103.015322506837691
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.8690 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2854 %
Double Excitation Contribution (+/-): 0.1211 % / 0.5935 %
||T1||/||T2|| : 11.7876
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 | | -0.231732 |
| 6 5 | 1 1 | 11 | | 0.958840 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 3 3 1 1 | 7 17 | (-) 215 | -0.019761 |
| 6 5 5 5 | 1 2 1 1 | 11 16 | (-) 206 | 0.019113 |
| 5 5 2 1 | 2 6 1 1 | 8 6 | (-) 434 | 0.017859 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | -0.019586 |
| 5 5 2 1 | 5 6 1 1 | 11 6 | (-) 437 | 0.019320 |
| 2 5 5 1 | 1 6 1 1 | 14 6 | (-) 440 | 0.024353 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9877
Printed all single excitations greater than 0.199284
Printed all double excitations greater than 0.016906
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.2290 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7498 %
Double Excitation Contribution (+/-): 0.2758 % / 0.9743 %
||T1||/||T2|| : 8.8876
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 | | 0.964315 |
| 6 5 | 1 1 | 11 | | 0.220566 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 5 2 1 | 3 5 | (-) 55 | -0.031952 |
| 2 1 1 1 | 2 5 2 1 | 4 5 | (-) 56 | -0.022775 |
| 1 1 2 1 | 3 4 1 1 | 7 4 | (-) 46 | 0.037037 |
| 6 5 5 5 | 2 2 1 1 | 12 16 | (-) 207 | 0.023095 |
| 6 1 1 5 | 1 4 2 1 | 4 22 | (-) 670 | 0.026461 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9913
Printed all single excitations greater than 0.198746
Printed all double excitations greater than 0.022362
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 36.9073 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8849 %
Double Excitation Contribution (+/-): 0.5980 % / 2.5171 %
||T1||/||T2|| : 5.5769
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 | | 0.669711 |
| 1 2 | 2 1 | 6 | | 0.254813 |
| 6 5 | 2 1 | 12 | | 0.652186 |
+-----------------------------------------------------------------------------+
| 6 5 5 5 | 1 2 1 1 | 11 16 | (+) 206 | -0.055778 |
| 6 5 5 5 | 1 2 1 1 | 11 16 | (-) 206 | 0.100032 |
| 6 5 5 5 | 2 2 1 1 | 12 16 | (-) 207 | 0.042734 |
| 6 5 1 1 | 1 6 1 1 | 1 6 | (-) 427 | -0.043628 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9776
Printed all single excitations greater than 0.196860
Printed all double excitations greater than 0.035299
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.356318
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.619920 16.868895
2 0.743395 20.228815
3 1.356316 36.907233
Converged root to diff. 0.000002 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -103.015324116645218
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.8689 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2854 %
Double Excitation Contribution (+/-): 0.1211 % / 0.5935 %
||T1||/||T2|| : 11.7875
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 | | -0.231732 |
| 6 5 | 1 1 | 11 | | 0.958840 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 3 3 1 1 | 7 17 | (-) 215 | -0.019761 |
| 6 5 5 5 | 1 2 1 1 | 11 16 | (-) 206 | 0.019114 |
| 5 5 2 1 | 2 6 1 1 | 8 6 | (-) 434 | 0.017859 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | -0.019586 |
| 5 5 2 1 | 5 6 1 1 | 11 6 | (-) 437 | 0.019320 |
| 2 5 5 1 | 1 6 1 1 | 14 6 | (-) 440 | 0.024353 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9877
Printed all single excitations greater than 0.199284
Printed all double excitations greater than 0.016906
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.2288 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7498 %
Double Excitation Contribution (+/-): 0.2758 % / 0.9743 %
||T1||/||T2|| : 8.8876
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 | | 0.964314 |
| 6 5 | 1 1 | 11 | | 0.220568 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 5 2 1 | 3 5 | (-) 55 | -0.031952 |
| 2 1 1 1 | 2 5 2 1 | 4 5 | (-) 56 | -0.022775 |
| 1 1 2 1 | 3 4 1 1 | 7 4 | (-) 46 | 0.037037 |
| 6 5 5 5 | 2 2 1 1 | 12 16 | (-) 207 | 0.023095 |
| 6 1 1 5 | 1 4 2 1 | 4 22 | (-) 670 | 0.026461 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9913
Printed all single excitations greater than 0.198746
Printed all double excitations greater than 0.022362
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 36.9072 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8850 %
Double Excitation Contribution (+/-): 0.5980 % / 2.5171 %
||T1||/||T2|| : 5.5769
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 | | 0.669711 |
| 1 2 | 2 1 | 6 | | 0.254813 |
| 6 5 | 2 1 | 12 | | 0.652187 |
+-----------------------------------------------------------------------------+
| 6 5 5 5 | 1 2 1 1 | 11 16 | (+) 206 | -0.055778 |
| 6 5 5 5 | 1 2 1 1 | 11 16 | (-) 206 | 0.100032 |
| 6 5 5 5 | 2 2 1 1 | 12 16 | (-) 207 | 0.042733 |
| 6 5 1 1 | 1 6 1 1 | 1 6 | (-) 427 | -0.043628 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9776
Printed all single excitations greater than 0.196860
Printed all double excitations greater than 0.035299
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= 0.743395
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.619631 16.861019
2 0.743150 20.222152
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= 0.743150
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.619631 16.861014
2 0.743150 20.222144
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -103.628489890284996
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.8610 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2978 %
Double Excitation Contribution (+/-): 0.1187 % / 0.5835 %
||T1||/||T2|| : 11.8916
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 | | -0.232103 |
| 6 5 | 1 1 | 11 | | 0.958867 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 3 3 1 1 | 7 17 | (-) 215 | -0.019424 |
| 6 5 5 5 | 1 2 1 1 | 11 16 | (-) 206 | 0.018771 |
| 5 5 2 1 | 2 6 1 1 | 8 6 | (-) 434 | 0.017778 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | -0.019287 |
| 5 5 2 1 | 5 6 1 1 | 11 6 | (-) 437 | 0.019227 |
| 2 5 5 1 | 1 6 1 1 | 14 6 | (-) 440 | 0.024044 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9878
Printed all single excitations greater than 0.199297
Printed all double excitations greater than 0.016759
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.2221 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7832 %
Double Excitation Contribution (+/-): 0.2679 % / 0.9489 %
||T1||/||T2|| : 9.0101
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 | | 0.964287 |
| 6 5 | 1 1 | 11 | | 0.221409 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 5 2 1 | 3 5 | (-) 55 | -0.031216 |
| 2 1 1 1 | 2 5 2 1 | 4 5 | (-) 56 | -0.022659 |
| 1 1 2 1 | 3 4 1 1 | 7 4 | (-) 46 | 0.036288 |
| 6 5 5 5 | 2 2 1 1 | 12 16 | (-) 207 | 0.022643 |
| 6 1 1 5 | 1 4 2 1 | 4 22 | (-) 670 | 0.026184 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9914
Printed all single excitations greater than 0.198779
Printed all double excitations greater than 0.022062
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.619631
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.619590 16.859896
Converged root to diff. 0.000041 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -103.752050226370770
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.8599 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2997 %
Double Excitation Contribution (+/-): 0.1183 % / 0.5820 %
||T1||/||T2|| : 11.9078
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 | | -0.232089 |
| 6 5 | 1 1 | 11 | | 0.958888 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 3 3 1 1 | 7 17 | (-) 215 | -0.019374 |
| 6 5 5 5 | 1 2 1 1 | 11 16 | (-) 206 | 0.018723 |
| 5 5 2 1 | 2 6 1 1 | 8 6 | (-) 434 | 0.017763 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | -0.019244 |
| 5 5 2 1 | 5 6 1 1 | 11 6 | (-) 437 | 0.019210 |
| 2 5 5 1 | 1 6 1 1 | 14 6 | (-) 440 | 0.023993 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9878
Printed all single excitations greater than 0.199298
Printed all double excitations greater than 0.016737
*******************************************************************************
--------------------------
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= 1.381302
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7197960223 19.5866461169
2 0.7623483204 20.7445530492
3 1.3767199137 37.4624545208
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -103.651843999496776
@@ 3 2 -103.609291701408168
@@ 3 3 -102.994920108160997
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.5866 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2808 %
Double Excitation Contribution : 3.7192 %
||T1||/||T2|| : 5.0880
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 | | 0.975126 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 2 3 1 1 | 7 17 | 215 | 0.049013 |
| 1 5 3 5 | 3 3 1 1 | 8 17 | 216 | 0.043943 |
| 7 5 5 5 | 1 2 1 1 | 11 16 | 206 | -0.044898 |
| 7 5 5 5 | 2 2 1 1 | 12 16 | 207 | -0.042934 |
| 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.044433 |
| 5 5 3 1 | 1 6 1 1 | 8 6 | 434 | -0.041470 |
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | 0.064174 |
| 5 5 3 1 | 4 6 1 1 | 11 6 | 437 | -0.044324 |
| 3 5 5 1 | 1 6 1 1 | 14 6 | 440 | -0.059265 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9861
Printed all single excitations greater than 0.196246
Printed all double excitations greater than 0.038570
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.7446 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5615 %
Double Excitation Contribution : 4.4385 %
||T1||/||T2|| : 4.6400
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 | | 0.972270 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 5 1 1 | 1 5 | 53 | 0.046741 |
| 3 1 1 1 | 1 5 2 1 | 3 5 | 55 | 0.064015 |
| 3 1 1 1 | 2 5 2 1 | 4 5 | 56 | 0.043783 |
| 1 1 3 1 | 2 4 1 1 | 7 4 | 46 | -0.079003 |
| 1 1 3 1 | 3 4 1 1 | 8 4 | 47 | -0.077818 |
| 7 1 1 5 | 1 4 2 1 | 4 22 | 670 | -0.044965 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9838
Printed all single excitations greater than 0.195511
Printed all double excitations greater than 0.042136
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 37.4625 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 79.4936 %
Double Excitation Contribution : 20.5064 %
||T1||/||T2|| : 1.9689
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 | | 0.796147 |
| 7 5 | 2 1 | 12 | | -0.366505 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 2 3 1 1 | 7 17 | 215 | -0.326114 |
| 7 5 1 1 | 1 6 1 1 | 1 6 | 427 | 0.137580 |
| 5 5 3 1 | 6 6 1 1 | 13 6 | 439 | 0.130692 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9542
Printed all single excitations greater than 0.178318
Printed all double excitations greater than 0.090568
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.376720
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.719793 19.586565
2 0.762344 20.744430
3 1.376737 37.462924
Converged root to diff. -0.000017 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -102.994902854898982
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.5866 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2809 %
Double Excitation Contribution : 3.7191 %
||T1||/||T2|| : 5.0881
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 | | 0.975126 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 2 3 1 1 | 7 17 | 215 | 0.049009 |
| 1 5 3 5 | 3 3 1 1 | 8 17 | 216 | 0.043944 |
| 7 5 5 5 | 1 2 1 1 | 11 16 | 206 | -0.044894 |
| 7 5 5 5 | 2 2 1 1 | 12 16 | 207 | -0.042935 |
| 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.044432 |
| 5 5 3 1 | 1 6 1 1 | 8 6 | 434 | -0.041470 |
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | 0.064171 |
| 5 5 3 1 | 4 6 1 1 | 11 6 | 437 | -0.044323 |
| 3 5 5 1 | 1 6 1 1 | 14 6 | 440 | -0.059266 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9861
Printed all single excitations greater than 0.196246
Printed all double excitations greater than 0.038570
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.7444 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5615 %
Double Excitation Contribution : 4.4385 %
||T1||/||T2|| : 4.6401
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 | | 0.972271 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 5 1 1 | 1 5 | 53 | 0.046741 |
| 3 1 1 1 | 1 5 2 1 | 3 5 | 55 | 0.064015 |
| 3 1 1 1 | 2 5 2 1 | 4 5 | 56 | 0.043782 |
| 1 1 3 1 | 2 4 1 1 | 7 4 | 46 | -0.079003 |
| 1 1 3 1 | 3 4 1 1 | 8 4 | 47 | -0.077819 |
| 7 1 1 5 | 1 4 2 1 | 4 22 | 670 | -0.044964 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9838
Printed all single excitations greater than 0.195511
Printed all double excitations greater than 0.042136
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 37.4629 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 79.5396 %
Double Excitation Contribution : 20.4604 %
||T1||/||T2|| : 1.9717
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 | | 0.796443 |
| 7 5 | 2 1 | 12 | | -0.366465 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 2 3 1 1 | 7 17 | 215 | -0.325658 |
| 7 5 1 1 | 1 6 1 1 | 1 6 | 427 | 0.137218 |
| 5 5 3 1 | 6 6 1 1 | 13 6 | 439 | 0.130556 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9542
Printed all single excitations greater than 0.178370
Printed all double excitations greater than 0.090466
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= 0.762344
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.719571 19.580517
2 0.762036 20.736047
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= 0.762036
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.719571 19.580514
2 0.762036 20.736042
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -103.609604486450777
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.5805 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3529 %
Double Excitation Contribution : 3.6471 %
||T1||/||T2|| : 5.1399
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 | | 0.975539 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 2 3 1 1 | 7 17 | 215 | 0.048043 |
| 1 5 3 5 | 3 3 1 1 | 8 17 | 216 | 0.043798 |
| 7 5 5 5 | 1 2 1 1 | 11 16 | 206 | -0.044030 |
| 7 5 5 5 | 2 2 1 1 | 12 16 | 207 | -0.042375 |
| 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.043638 |
| 5 5 3 1 | 1 6 1 1 | 8 6 | 434 | -0.041239 |
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | 0.063171 |
| 5 5 3 1 | 4 6 1 1 | 11 6 | 437 | -0.044109 |
| 3 5 5 1 | 1 6 1 1 | 14 6 | 440 | -0.058444 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9862
Printed all single excitations greater than 0.196319
Printed all double excitations greater than 0.038195
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.7360 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6768 %
Double Excitation Contribution : 4.3232 %
||T1||/||T2|| : 4.7044
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 | | 0.973086 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 5 1 1 | 1 5 | 53 | 0.045934 |
| 3 1 1 1 | 1 5 2 1 | 3 5 | 55 | 0.062593 |
| 3 1 1 1 | 2 5 2 1 | 4 5 | 56 | 0.043596 |
| 1 1 3 1 | 2 4 1 1 | 7 4 | 46 | -0.077588 |
| 1 1 3 1 | 3 4 1 1 | 8 4 | 47 | -0.076500 |
| 7 1 1 5 | 1 4 2 1 | 4 22 | 670 | -0.044483 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9842
Printed all single excitations greater than 0.195629
Printed all double excitations greater than 0.041584
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.719571
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.719560 19.580214
Converged root to diff. 0.000011 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -103.652080362643702
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.5802 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3567 %
Double Excitation Contribution : 3.6433 %
||T1||/||T2|| : 5.1427
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 | | 0.975559 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 2 3 1 1 | 7 17 | 215 | 0.047995 |
| 1 5 3 5 | 3 3 1 1 | 8 17 | 216 | 0.043786 |
| 7 5 5 5 | 1 2 1 1 | 11 16 | 206 | -0.043988 |
| 7 5 5 5 | 2 2 1 1 | 12 16 | 207 | -0.042344 |
| 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.043600 |
| 5 5 3 1 | 1 6 1 1 | 8 6 | 434 | -0.041225 |
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | 0.063121 |
| 5 5 3 1 | 4 6 1 1 | 11 6 | 437 | -0.044097 |
| 3 5 5 1 | 1 6 1 1 | 14 6 | 440 | -0.058402 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9862
Printed all single excitations greater than 0.196323
Printed all double excitations greater than 0.038175
*******************************************************************************
--------------------------
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= 1.359742
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6199242890 16.8689980096
2 0.7434015571 20.2289853920
3 1.3563175150 36.9072770120
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -103.751715732823726
@@ 3 2 -103.628238464765815
@@ 3 3 -103.015322506820993
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.8690 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2854 %
Double Excitation Contribution (+/-): 0.1211 % / 0.5935 %
||T1||/||T2|| : 11.7876
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 | | -0.231732 |
| 7 5 | 1 1 | 11 | | 0.958840 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 2 3 1 1 | 7 17 | (-) 215 | -0.019761 |
| 7 5 5 5 | 1 2 1 1 | 11 16 | (-) 206 | 0.019113 |
| 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.019586 |
| 5 5 3 1 | 1 6 1 1 | 8 6 | (-) 434 | 0.019320 |
| 5 5 3 1 | 4 6 1 1 | 11 6 | (-) 437 | 0.017859 |
| 3 5 5 1 | 1 6 1 1 | 14 6 | (-) 440 | 0.024353 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9877
Printed all single excitations greater than 0.199284
Printed all double excitations greater than 0.016906
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.2290 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7498 %
Double Excitation Contribution (+/-): 0.2758 % / 0.9743 %
||T1||/||T2|| : 8.8876
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 | | 0.964315 |
| 7 5 | 1 1 | 11 | | 0.220566 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 5 2 1 | 3 5 | (-) 55 | -0.031952 |
| 3 1 1 1 | 2 5 2 1 | 4 5 | (-) 56 | -0.022775 |
| 1 1 3 1 | 2 4 1 1 | 7 4 | (-) 46 | 0.037037 |
| 7 5 5 5 | 2 2 1 1 | 12 16 | (-) 207 | 0.023095 |
| 7 1 1 5 | 1 4 2 1 | 4 22 | (-) 670 | 0.026461 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9913
Printed all single excitations greater than 0.198746
Printed all double excitations greater than 0.022362
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 36.9073 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8849 %
Double Excitation Contribution (+/-): 0.5980 % / 2.5171 %
||T1||/||T2|| : 5.5769
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 | | 0.669711 |
| 1 3 | 2 1 | 7 | | 0.254813 |
| 7 5 | 2 1 | 12 | | 0.652186 |
+-----------------------------------------------------------------------------+
| 7 5 5 5 | 1 2 1 1 | 11 16 | (+) 206 | -0.055778 |
| 7 5 5 5 | 1 2 1 1 | 11 16 | (-) 206 | 0.100032 |
| 7 5 5 5 | 2 2 1 1 | 12 16 | (-) 207 | 0.042734 |
| 7 5 1 1 | 1 6 1 1 | 1 6 | (-) 427 | -0.043628 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9776
Printed all single excitations greater than 0.196860
Printed all double excitations greater than 0.035299
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.356318
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.619920 16.868895
2 0.743395 20.228815
3 1.356316 36.907233
Converged root to diff. 0.000002 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -103.015324116628562
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.8689 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2854 %
Double Excitation Contribution (+/-): 0.1211 % / 0.5935 %
||T1||/||T2|| : 11.7875
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 | | -0.231732 |
| 7 5 | 1 1 | 11 | | 0.958840 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 2 3 1 1 | 7 17 | (-) 215 | -0.019761 |
| 7 5 5 5 | 1 2 1 1 | 11 16 | (-) 206 | 0.019114 |
| 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.019586 |
| 5 5 3 1 | 1 6 1 1 | 8 6 | (-) 434 | 0.019320 |
| 5 5 3 1 | 4 6 1 1 | 11 6 | (-) 437 | 0.017859 |
| 3 5 5 1 | 1 6 1 1 | 14 6 | (-) 440 | 0.024353 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9877
Printed all single excitations greater than 0.199284
Printed all double excitations greater than 0.016906
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.2288 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7498 %
Double Excitation Contribution (+/-): 0.2758 % / 0.9743 %
||T1||/||T2|| : 8.8876
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 | | 0.964314 |
| 7 5 | 1 1 | 11 | | 0.220568 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 5 2 1 | 3 5 | (-) 55 | -0.031952 |
| 3 1 1 1 | 2 5 2 1 | 4 5 | (-) 56 | -0.022775 |
| 1 1 3 1 | 2 4 1 1 | 7 4 | (-) 46 | 0.037037 |
| 7 5 5 5 | 2 2 1 1 | 12 16 | (-) 207 | 0.023095 |
| 7 1 1 5 | 1 4 2 1 | 4 22 | (-) 670 | 0.026461 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9913
Printed all single excitations greater than 0.198746
Printed all double excitations greater than 0.022362
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 36.9072 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8850 %
Double Excitation Contribution (+/-): 0.5980 % / 2.5171 %
||T1||/||T2|| : 5.5769
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 | | 0.669711 |
| 1 3 | 2 1 | 7 | | 0.254813 |
| 7 5 | 2 1 | 12 | | 0.652187 |
+-----------------------------------------------------------------------------+
| 7 5 5 5 | 1 2 1 1 | 11 16 | (+) 206 | -0.055778 |
| 7 5 5 5 | 1 2 1 1 | 11 16 | (-) 206 | 0.100032 |
| 7 5 5 5 | 2 2 1 1 | 12 16 | (-) 207 | 0.042733 |
| 7 5 1 1 | 1 6 1 1 | 1 6 | (-) 427 | -0.043628 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9776
Printed all single excitations greater than 0.196860
Printed all double excitations greater than 0.035299
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= 0.743395
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.619631 16.861019
2 0.743150 20.222152
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= 0.743150
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.619631 16.861014
2 0.743150 20.222144
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -103.628489890271922
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.8610 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2978 %
Double Excitation Contribution (+/-): 0.1187 % / 0.5835 %
||T1||/||T2|| : 11.8916
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 | | -0.232103 |
| 7 5 | 1 1 | 11 | | 0.958867 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 2 3 1 1 | 7 17 | (-) 215 | -0.019424 |
| 7 5 5 5 | 1 2 1 1 | 11 16 | (-) 206 | 0.018771 |
| 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.019287 |
| 5 5 3 1 | 1 6 1 1 | 8 6 | (-) 434 | 0.019227 |
| 5 5 3 1 | 4 6 1 1 | 11 6 | (-) 437 | 0.017778 |
| 3 5 5 1 | 1 6 1 1 | 14 6 | (-) 440 | 0.024044 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9878
Printed all single excitations greater than 0.199297
Printed all double excitations greater than 0.016759
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.2221 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7832 %
Double Excitation Contribution (+/-): 0.2679 % / 0.9489 %
||T1||/||T2|| : 9.0101
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 | | 0.964287 |
| 7 5 | 1 1 | 11 | | 0.221409 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 5 2 1 | 3 5 | (-) 55 | -0.031216 |
| 3 1 1 1 | 2 5 2 1 | 4 5 | (-) 56 | -0.022659 |
| 1 1 3 1 | 2 4 1 1 | 7 4 | (-) 46 | 0.036288 |
| 7 5 5 5 | 2 2 1 1 | 12 16 | (-) 207 | 0.022643 |
| 7 1 1 5 | 1 4 2 1 | 4 22 | (-) 670 | 0.026184 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9914
Printed all single excitations greater than 0.198779
Printed all double excitations greater than 0.022062
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.619631
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.619590 16.859896
Converged root to diff. 0.000041 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -103.752050226370471
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.8599 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2997 %
Double Excitation Contribution (+/-): 0.1183 % / 0.5820 %
||T1||/||T2|| : 11.9078
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 | | -0.232089 |
| 7 5 | 1 1 | 11 | | 0.958888 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 2 3 1 1 | 7 17 | (-) 215 | -0.019374 |
| 7 5 5 5 | 1 2 1 1 | 11 16 | (-) 206 | 0.018723 |
| 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.019244 |
| 5 5 3 1 | 1 6 1 1 | 8 6 | (-) 434 | 0.019210 |
| 5 5 3 1 | 4 6 1 1 | 11 6 | (-) 437 | 0.017763 |
| 3 5 5 1 | 1 6 1 1 | 14 6 | (-) 440 | 0.023993 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9878
Printed all single excitations greater than 0.199298
Printed all double excitations greater than 0.016737
*******************************************************************************
--------------------------
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= 1.368682
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.2504538245 34.0265794551
2 1.2570333219 34.2056166882
3 1.2937535336 35.2048244745
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -103.121186197350923
@@ 4 2 -103.114606699897024
@@ 4 3 -103.077886488291171
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 34.0266 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6178 %
Double Excitation Contribution : 4.3822 %
||T1||/||T2|| : 4.6711
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 | | 0.691405 |
| 3 2 | 1 1 | 3 | | 0.691405 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 2 2 1 2 | 4 7 | 215 | -0.051582 |
| 2 1 3 1 | 2 3 1 2 | 6 8 | 224 | 0.048396 |
| 4 3 1 3 | 1 1 2 1 | 2 13 | 255 | -0.051582 |
| 3 3 2 3 | 2 2 1 1 | 4 14 | 264 | 0.048396 |
| 3 6 5 1 | 1 1 1 2 | 14 4 | 368 | 0.046097 |
| 7 2 1 5 | 1 1 2 1 | 4 14 | 508 | 0.046097 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9851
Printed all single excitations greater than 0.195569
Printed all double excitations greater than 0.041868
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 34.2056 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3830 %
Double Excitation Contribution : 4.6170 %
||T1||/||T2|| : 4.5452
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 | | -0.690587 |
| 3 2 | 1 1 | 3 | | 0.690587 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 2 2 1 2 | 4 7 | 215 | -0.051702 |
| 2 1 3 1 | 2 3 1 2 | 6 8 | 224 | 0.048627 |
| 4 3 1 3 | 1 1 2 1 | 2 13 | 255 | 0.051702 |
| 3 3 2 3 | 2 2 1 1 | 4 14 | 264 | -0.048627 |
| 3 6 5 1 | 1 1 1 2 | 14 4 | 368 | -0.053105 |
| 7 2 1 5 | 1 1 2 1 | 4 14 | 508 | 0.053105 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9847
Printed all single excitations greater than 0.195328
Printed all double excitations greater than 0.042974
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 35.2048 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.5305 %
Double Excitation Contribution : 99.4695 %
||T1||/||T2|| : 0.0730
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 | | -0.017442 |
| 3 2 | 1 1 | 3 | | -0.017442 |
| 4 1 | 1 2 | 2 | | -0.059114 |
| 8 5 | 1 1 | 7 | | 0.034553 |
+-----------------------------------------------------------------------------+
| 7 6 5 5 | 1 1 1 1 | 11 11 | 141 | -0.708389 |
| 7 6 1 1 | 1 1 2 2 | 4 4 | 358 | 0.617262 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9424
Printed all single excitations greater than 0.014567
Printed all double excitations greater than 0.199469
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.293754
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.250439 34.026186
2 1.257021 34.205274
3 1.295406 35.249794
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.295406
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.250440 34.026215
2 1.257022 34.205302
3 1.295370 35.248819
Converged root to diff. 0.000036 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -103.076269727092594
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 34.0262 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6390 %
Double Excitation Contribution : 4.3610 %
||T1||/||T2|| : 4.6830
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 | | 0.691482 |
| 3 2 | 1 1 | 3 | | 0.691482 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 2 2 1 2 | 4 7 | 215 | -0.051422 |
| 2 1 3 1 | 2 3 1 2 | 6 8 | 224 | 0.048251 |
| 4 3 1 3 | 1 1 2 1 | 2 13 | 255 | -0.051422 |
| 3 3 2 3 | 2 2 1 1 | 4 14 | 264 | 0.048251 |
| 3 6 5 1 | 1 1 1 2 | 14 4 | 368 | 0.045795 |
| 7 2 1 5 | 1 1 2 1 | 4 14 | 508 | 0.045795 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9851
Printed all single excitations greater than 0.195590
Printed all double excitations greater than 0.041766
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 34.2053 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4064 %
Double Excitation Contribution : 4.5936 %
||T1||/||T2|| : 4.5573
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 | | -0.690672 |
| 3 2 | 1 1 | 3 | | 0.690672 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 2 2 1 2 | 4 7 | 215 | -0.051540 |
| 2 1 3 1 | 2 3 1 2 | 6 8 | 224 | 0.048481 |
| 4 3 1 3 | 1 1 2 1 | 2 13 | 255 | 0.051540 |
| 3 3 2 3 | 2 2 1 1 | 4 14 | 264 | -0.048481 |
| 3 6 5 1 | 1 1 1 2 | 14 4 | 368 | -0.052718 |
| 7 2 1 5 | 1 1 2 1 | 4 14 | 508 | 0.052718 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9847
Printed all single excitations greater than 0.195352
Printed all double excitations greater than 0.042865
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 35.2488 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.5313 %
Double Excitation Contribution : 99.4687 %
||T1||/||T2|| : 0.0731
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 | | -0.017069 |
| 3 2 | 1 1 | 3 | | -0.017069 |
| 4 1 | 1 2 | 2 | | -0.059339 |
| 8 5 | 1 1 | 7 | | 0.034658 |
+-----------------------------------------------------------------------------+
| 7 6 5 5 | 1 1 1 1 | 11 11 | 141 | -0.708970 |
| 7 6 1 1 | 1 1 2 2 | 4 4 | 358 | 0.616188 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9421
Printed all single excitations greater than 0.014578
Printed all double excitations greater than 0.199468
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.257022
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.250431 34.025966
2 1.257014 34.205080
Converged root to diff. 0.000008 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -103.114626428603941
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 34.0260 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6463 %
Double Excitation Contribution : 4.3537 %
||T1||/||T2|| : 4.6871
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 | | 0.691508 |
| 3 2 | 1 1 | 3 | | 0.691508 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 2 2 1 2 | 4 7 | 215 | -0.051359 |
| 2 1 3 1 | 2 3 1 2 | 6 8 | 224 | 0.048201 |
| 4 3 1 3 | 1 1 2 1 | 2 13 | 255 | -0.051359 |
| 3 3 2 3 | 2 2 1 1 | 4 14 | 264 | 0.048201 |
| 3 6 5 1 | 1 1 1 2 | 14 4 | 368 | 0.045737 |
| 7 2 1 5 | 1 1 2 1 | 4 14 | 508 | 0.045737 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9851
Printed all single excitations greater than 0.195598
Printed all double excitations greater than 0.041731
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 34.2051 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4177 %
Double Excitation Contribution : 4.5823 %
||T1||/||T2|| : 4.5632
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 | | -0.690713 |
| 3 2 | 1 1 | 3 | | 0.690713 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 2 2 1 2 | 4 7 | 215 | -0.051470 |
| 2 1 3 1 | 2 3 1 2 | 6 8 | 224 | 0.048422 |
| 4 3 1 3 | 1 1 2 1 | 2 13 | 255 | 0.051470 |
| 3 3 2 3 | 2 2 1 1 | 4 14 | 264 | -0.048422 |
| 3 6 5 1 | 1 1 1 2 | 14 4 | 368 | -0.052501 |
| 7 2 1 5 | 1 1 2 1 | 4 14 | 508 | 0.052501 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9847
Printed all single excitations greater than 0.195364
Printed all double excitations greater than 0.042812
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.250431
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.250430 34.025924
Converged root to diff. 0.000002 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -103.121210290727745
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 34.0259 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6490 %
Double Excitation Contribution : 4.3510 %
||T1||/||T2|| : 4.6886
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 | | 0.691518 |
| 3 2 | 1 1 | 3 | | 0.691518 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 2 2 1 2 | 4 7 | 215 | -0.051332 |
| 2 1 3 1 | 2 3 1 2 | 6 8 | 224 | 0.048172 |
| 4 3 1 3 | 1 1 2 1 | 2 13 | 255 | -0.051332 |
| 3 3 2 3 | 2 2 1 1 | 4 14 | 264 | 0.048172 |
| 3 6 5 1 | 1 1 1 2 | 14 4 | 368 | 0.045668 |
| 7 2 1 5 | 1 1 2 1 | 4 14 | 508 | 0.045668 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9851
Printed all single excitations greater than 0.195601
Printed all double excitations greater than 0.041718
*******************************************************************************
--------------------------
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= 1.338351
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.2346155355 33.5955976882
2 1.2588239670 34.2543426196
3 1.2643500523 34.4047150495
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -103.137024486339570
@@ 4 2 -103.112816054815170
@@ 4 3 -103.107289969528409
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 33.5956 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6660 %
Double Excitation Contribution (+/-): 0.3015 % / 1.0325 %
||T1||/||T2|| : 8.6002
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 | | 0.702218 |
| 3 2 | 1 1 | 3 | | 0.702218 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 2 2 1 2 | 4 7 | (-) 215 | 0.026479 |
| 2 1 3 1 | 2 3 1 2 | 6 8 | (-) 224 | -0.024848 |
| 4 3 1 3 | 1 1 2 1 | 2 13 | (-) 255 | 0.026479 |
| 3 3 2 3 | 2 2 1 1 | 4 14 | (-) 264 | -0.024848 |
| 3 6 5 1 | 1 1 1 2 | 14 4 | (-) 368 | 0.024199 |
| 7 2 1 5 | 1 1 2 1 | 4 14 | (-) 508 | -0.024199 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9950
Printed all single excitations greater than 0.198662
Printed all double excitations greater than 0.023100
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 34.2543 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3549 %
Double Excitation Contribution (+/-): 0.3040 % / 1.3412 %
||T1||/||T2|| : 7.7321
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 | | -0.701262 |
| 3 2 | 1 1 | 3 | | 0.701262 |
+-----------------------------------------------------------------------------+
| 7 6 5 5 | 1 1 1 1 | 11 11 | (-) 141 | 0.029456 |
| 3 1 2 1 | 2 2 1 2 | 4 7 | (-) 215 | 0.026443 |
| 4 3 1 3 | 1 1 2 1 | 2 13 | (-) 255 | -0.026443 |
| 3 6 5 1 | 1 1 1 2 | 14 4 | (-) 368 | -0.034632 |
| 7 2 1 5 | 1 1 2 1 | 4 14 | (-) 508 | -0.034632 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9941
Printed all single excitations greater than 0.198348
Printed all double excitations greater than 0.025652
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 34.4047 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.0382 %
Double Excitation Contribution (+/-): 3.9832 % / 93.9786 %
||T1||/||T2|| : 0.1442
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 | | -0.100950 |
| 3 2 | 1 1 | 3 | | 0.100950 |
+-----------------------------------------------------------------------------+
| 7 6 5 5 | 1 1 1 1 | 11 11 | (-) 141 | -0.666891 |
| 7 6 1 1 | 1 1 2 2 | 4 4 | (-) 358 | 0.582395 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8968
Printed all single excitations greater than 0.028553
Printed all double excitations greater than 0.197951
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.264350
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.234591 33.594919
2 1.258823 34.254317
3 1.265932 34.447757
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.265932
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.234593 33.594984
2 1.258825 34.254379
3 1.265899 34.446859
Converged root to diff. 0.000033 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -103.105741190098527
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 33.5950 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6720 %
Double Excitation Contribution (+/-): 0.2999 % / 1.0281 %
||T1||/||T2|| : 8.6199
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 | | 0.702239 |
| 3 2 | 1 1 | 3 | | 0.702239 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 2 2 1 2 | 4 7 | (-) 215 | 0.026398 |
| 2 1 3 1 | 2 3 1 2 | 6 8 | (-) 224 | -0.024775 |
| 4 3 1 3 | 1 1 2 1 | 2 13 | (-) 255 | 0.026398 |
| 3 3 2 3 | 2 2 1 1 | 4 14 | (-) 264 | -0.024775 |
| 3 6 5 1 | 1 1 1 2 | 14 4 | (-) 368 | 0.024078 |
| 7 2 1 5 | 1 1 2 1 | 4 14 | (-) 508 | -0.024078 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9950
Printed all single excitations greater than 0.198668
Printed all double excitations greater than 0.023048
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 34.2544 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4060 %
Double Excitation Contribution (+/-): 0.3034 % / 1.2907 %
||T1||/||T2|| : 7.8571
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 | | -0.701444 |
| 3 2 | 1 1 | 3 | | 0.701444 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 2 2 1 2 | 4 7 | (-) 215 | 0.026368 |
| 4 3 1 3 | 1 1 2 1 | 2 13 | (-) 255 | -0.026368 |
| 3 6 5 1 | 1 1 1 2 | 14 4 | (-) 368 | -0.033432 |
| 7 2 1 5 | 1 1 2 1 | 4 14 | (-) 508 | -0.033432 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9938
Printed all single excitations greater than 0.198400
Printed all double excitations greater than 0.025251
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 34.4469 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.3582 %
Double Excitation Contribution (+/-): 4.0159 % / 94.6260 %
||T1||/||T2|| : 0.1173
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 | | -0.082405 |
| 3 2 | 1 1 | 3 | | 0.082405 |
+-----------------------------------------------------------------------------+
| 7 6 5 5 | 1 1 1 1 | 11 11 | (-) 141 | -0.669682 |
| 7 6 1 1 | 1 1 2 2 | 4 4 | (-) 358 | 0.582975 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8955
Printed all single excitations greater than 0.023308
Printed all double excitations greater than 0.198637
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.258825
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.234582 33.594693
2 1.258815 34.254091
Converged root to diff. 0.000011 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -103.112825314473099
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 33.5947 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6720 %
Double Excitation Contribution (+/-): 0.2999 % / 1.0281 %
||T1||/||T2|| : 8.6199
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 | | 0.702239 |
| 3 2 | 1 1 | 3 | | 0.702239 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 2 2 1 2 | 4 7 | (-) 215 | 0.026398 |
| 2 1 3 1 | 2 3 1 2 | 6 8 | (-) 224 | -0.024775 |
| 4 3 1 3 | 1 1 2 1 | 2 13 | (-) 255 | 0.026398 |
| 3 3 2 3 | 2 2 1 1 | 4 14 | (-) 264 | -0.024775 |
| 3 6 5 1 | 1 1 1 2 | 14 4 | (-) 368 | 0.024078 |
| 7 2 1 5 | 1 1 2 1 | 4 14 | (-) 508 | -0.024078 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9950
Printed all single excitations greater than 0.198668
Printed all double excitations greater than 0.023048
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 34.2541 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4060 %
Double Excitation Contribution (+/-): 0.3034 % / 1.2907 %
||T1||/||T2|| : 7.8571
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 | | -0.701444 |
| 3 2 | 1 1 | 3 | | 0.701444 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 2 2 1 2 | 4 7 | (-) 215 | 0.026368 |
| 4 3 1 3 | 1 1 2 1 | 2 13 | (-) 255 | -0.026368 |
| 3 6 5 1 | 1 1 1 2 | 14 4 | (-) 368 | -0.033432 |
| 7 2 1 5 | 1 1 2 1 | 4 14 | (-) 508 | -0.033432 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9938
Printed all single excitations greater than 0.198400
Printed all double excitations greater than 0.025251
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.234582
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.234585 33.594760
Converged root to diff. -0.000002 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -103.137055285317615
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 33.5948 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6741 %
Double Excitation Contribution (+/-): 0.2994 % / 1.0265 %
||T1||/||T2|| : 8.6268
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 | | 0.702247 |
| 3 2 | 1 1 | 3 | | 0.702247 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 2 2 1 2 | 4 7 | (-) 215 | 0.026377 |
| 2 1 3 1 | 2 3 1 2 | 6 8 | (-) 224 | -0.024758 |
| 4 3 1 3 | 1 1 2 1 | 2 13 | (-) 255 | 0.026377 |
| 3 3 2 3 | 2 2 1 1 | 4 14 | (-) 264 | -0.024758 |
| 3 6 5 1 | 1 1 1 2 | 14 4 | (-) 368 | 0.024035 |
| 7 2 1 5 | 1 1 2 1 | 4 14 | (-) 508 | -0.024035 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9950
Printed all single excitations greater than 0.198670
Printed all double excitations greater than 0.023029
*******************************************************************************
--------------------------
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= 1.010415
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7888919908 21.4668430629
2 0.9081078515 24.7108716502
3 1.0107624117 27.5042443307
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -103.582748031006119
@@ 5 2 -103.463532170384582
@@ 5 3 -103.360877610109412
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.4668 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6737 %
Double Excitation Contribution : 5.3263 %
||T1||/||T2|| : 4.2160
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 1 | 19 | | -0.305041 |
| 5 1 | 1 2 | 7 | | 0.918765 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 5 1 2 2 | 11 6 | 126 | -0.119423 |
| 1 1 5 1 | 2 1 1 2 | 20 6 | 135 | 0.118113 |
| 1 5 5 5 | 3 2 1 1 | 21 16 | 366 | 0.050835 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9839
Printed all single excitations greater than 0.194601
Printed all double excitations greater than 0.046157
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.7109 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2720 %
Double Excitation Contribution : 4.7280 %
||T1||/||T2|| : 4.4889
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 1 | 19 | | 0.926485 |
| 5 1 | 1 2 | 7 | | 0.290061 |
+-----------------------------------------------------------------------------+
| 7 2 3 2 | 1 1 1 1 | 16 11 | 246 | 0.045546 |
| 5 3 1 3 | 1 2 2 1 | 7 14 | 306 | 0.045546 |
| 5 5 1 5 | 1 3 2 1 | 7 17 | 375 | 0.103609 |
| 7 5 3 5 | 3 3 1 1 | 18 17 | 386 | -0.054084 |
| 1 5 5 5 | 3 2 1 1 | 21 16 | 366 | -0.054773 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9815
Printed all single excitations greater than 0.195215
Printed all double excitations greater than 0.043488
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.5042 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0835 %
Double Excitation Contribution : 4.9165 %
||T1||/||T2|| : 4.3977
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 2 1 | 20 | | 0.944153 |
+-----------------------------------------------------------------------------+
| 1 5 5 5 | 1 3 1 1 | 19 17 | 387 | -0.089306 |
| 2 6 5 5 | 2 2 1 1 | 15 12 | 640 | 0.082483 |
| 3 7 5 5 | 2 2 1 1 | 15 12 | 835 | 0.082483 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9555
Printed all single excitations greater than 0.195022
Printed all double excitations greater than 0.044346
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.010762
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.788892 21.466846
2 0.908108 24.710873
3 1.010762 27.504245
Converged root to diff. -0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 3 -103.360877572867381
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.4668 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6737 %
Double Excitation Contribution : 5.3263 %
||T1||/||T2|| : 4.2160
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 1 | 19 | | -0.305042 |
| 5 1 | 1 2 | 7 | | 0.918764 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 5 1 2 2 | 11 6 | 126 | -0.119423 |
| 1 1 5 1 | 2 1 1 2 | 20 6 | 135 | 0.118113 |
| 1 5 5 5 | 3 2 1 1 | 21 16 | 366 | 0.050835 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9839
Printed all single excitations greater than 0.194601
Printed all double excitations greater than 0.046157
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.7109 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2720 %
Double Excitation Contribution : 4.7280 %
||T1||/||T2|| : 4.4889
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 1 | 19 | | 0.926485 |
| 5 1 | 1 2 | 7 | | 0.290062 |
+-----------------------------------------------------------------------------+
| 7 2 3 2 | 1 1 1 1 | 16 11 | 246 | 0.045546 |
| 5 3 1 3 | 1 2 2 1 | 7 14 | 306 | 0.045546 |
| 5 5 1 5 | 1 3 2 1 | 7 17 | 375 | 0.103609 |
| 7 5 3 5 | 3 3 1 1 | 18 17 | 386 | -0.054084 |
| 1 5 5 5 | 3 2 1 1 | 21 16 | 366 | -0.054773 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9815
Printed all single excitations greater than 0.195215
Printed all double excitations greater than 0.043488
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.5042 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0835 %
Double Excitation Contribution : 4.9165 %
||T1||/||T2|| : 4.3977
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 2 1 | 20 | | 0.944153 |
+-----------------------------------------------------------------------------+
| 1 5 5 5 | 1 3 1 1 | 19 17 | 387 | -0.089306 |
| 2 6 5 5 | 2 2 1 1 | 15 12 | 640 | 0.082483 |
| 3 7 5 5 | 2 2 1 1 | 15 12 | 835 | 0.082483 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9555
Printed all single excitations greater than 0.195022
Printed all double excitations greater than 0.044346
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= 0.908108
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.788892 21.466840
2 0.908123 24.711294
Converged root to diff. -0.000015 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 2 -103.463516646971087
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.4668 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6953 %
Double Excitation Contribution : 5.3047 %
||T1||/||T2|| : 4.2251
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 1 | 19 | | -0.305064 |
| 5 1 | 1 2 | 7 | | 0.918873 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 5 1 2 2 | 11 6 | 126 | -0.119128 |
| 1 1 5 1 | 2 1 1 2 | 20 6 | 135 | 0.117780 |
| 1 5 5 5 | 3 2 1 1 | 21 16 | 366 | 0.050823 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9839
Printed all single excitations greater than 0.194623
Printed all double excitations greater than 0.046064
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.7113 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2909 %
Double Excitation Contribution : 4.7091 %
||T1||/||T2|| : 4.4984
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 1 | 19 | | 0.926555 |
| 5 1 | 1 2 | 7 | | 0.290165 |
+-----------------------------------------------------------------------------+
| 7 2 3 2 | 1 1 1 1 | 16 11 | 246 | 0.045415 |
| 5 3 1 3 | 1 2 2 1 | 7 14 | 306 | 0.045415 |
| 5 5 1 5 | 1 3 2 1 | 7 17 | 375 | 0.103374 |
| 7 5 3 5 | 3 3 1 1 | 18 17 | 386 | -0.053952 |
| 1 5 5 5 | 3 2 1 1 | 21 16 | 366 | -0.054681 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9815
Printed all single excitations greater than 0.195234
Printed all double excitations greater than 0.043401
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.788892
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.788892 21.466831
Converged root to diff. 0.000000 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 1 -103.582748464958669
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.4668 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7187 %
Double Excitation Contribution : 5.2813 %
||T1||/||T2|| : 4.2349
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 1 | 19 | | -0.305002 |
| 5 1 | 1 2 | 7 | | 0.919019 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 5 1 2 2 | 11 6 | 126 | -0.118806 |
| 1 1 5 1 | 2 1 1 2 | 20 6 | 135 | 0.117417 |
| 1 5 5 5 | 3 2 1 1 | 21 16 | 366 | 0.050805 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9839
Printed all single excitations greater than 0.194647
Printed all double excitations greater than 0.045962
*******************************************************************************
--------------------------
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= 0.965990
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7162340594 19.4897201749
2 0.8853047302 24.0903671574
3 0.9671994858 26.3188368147
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -103.655405962432283
@@ 5 2 -103.486335291605485
@@ 5 3 -103.404440536084792
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.4897 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3179 %
Double Excitation Contribution (+/-): 0.1295 % / 0.5526 %
||T1||/||T2|| : 12.0664
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 1 | 19 | | -0.533489 |
| 5 1 | 1 2 | 7 | | 0.819852 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 5 1 2 2 | 11 6 | (-) 126 | 0.029208 |
| 5 1 1 1 | 6 1 2 2 | 12 6 | (-) 127 | 0.017218 |
| 7 1 3 1 | 1 1 1 2 | 16 6 | (-) 131 | -0.017064 |
| 7 1 3 1 | 3 1 1 2 | 18 6 | (-) 133 | -0.017064 |
| 1 1 5 1 | 2 1 1 2 | 20 6 | (-) 135 | -0.022675 |
| 1 1 5 1 | 3 1 1 2 | 21 6 | (-) 136 | -0.017596 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9795
Printed all single excitations greater than 0.199317
Printed all double excitations greater than 0.016518
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.0904 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3994 %
Double Excitation Contribution (+/-): 0.3252 % / 1.2753 %
||T1||/||T2|| : 7.8408
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 1 | 19 | | 0.818011 |
| 5 1 | 1 2 | 7 | | 0.537375 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 5 1 2 2 | 11 6 | (-) 126 | 0.039891 |
| 1 1 5 1 | 2 1 1 2 | 20 6 | (-) 135 | -0.028291 |
| 7 5 3 5 | 3 3 1 1 | 18 17 | (-) 386 | -0.026649 |
| 1 5 5 5 | 3 2 1 1 | 21 16 | (-) 366 | 0.035215 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9809
Printed all single excitations greater than 0.198393
Printed all double excitations greater than 0.025303
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.3188 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9165 %
Double Excitation Contribution (+/-): 0.1544 % / 0.9291 %
||T1||/||T2|| : 9.5546
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 1 | 19 | | -0.210587 |
| 1 5 | 2 1 | 20 | | 0.966503 |
+-----------------------------------------------------------------------------+
| 5 5 1 5 | 4 4 1 1 | 4 18 | (-) 395 | -0.021788 |
| 5 6 2 5 | 1 2 1 1 | 7 12 | (-) 632 | 0.021536 |
| 2 6 5 5 | 2 2 1 1 | 15 12 | (-) 640 | -0.028022 |
| 8 7 2 5 | 1 2 1 1 | 7 12 | (-) 827 | 0.021536 |
| 3 7 5 5 | 2 2 1 1 | 15 12 | (-) 835 | -0.028022 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9907
Printed all single excitations greater than 0.198914
Printed all double excitations greater than 0.020819
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= 0.967199
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.716235 19.489758
2 0.885307 24.090418
3 0.967200 26.318864
Converged root to diff. -0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 3 -103.404439552695308
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.4898 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3179 %
Double Excitation Contribution (+/-): 0.1295 % / 0.5526 %
||T1||/||T2|| : 12.0664
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 1 | 19 | | -0.533492 |
| 5 1 | 1 2 | 7 | | 0.819850 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 5 1 2 2 | 11 6 | (-) 126 | 0.029207 |
| 5 1 1 1 | 6 1 2 2 | 12 6 | (-) 127 | 0.017218 |
| 7 1 3 1 | 1 1 1 2 | 16 6 | (-) 131 | -0.017064 |
| 7 1 3 1 | 3 1 1 2 | 18 6 | (-) 133 | -0.017064 |
| 1 1 5 1 | 2 1 1 2 | 20 6 | (-) 135 | -0.022675 |
| 1 1 5 1 | 3 1 1 2 | 21 6 | (-) 136 | -0.017596 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9795
Printed all single excitations greater than 0.199317
Printed all double excitations greater than 0.016518
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.0904 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3994 %
Double Excitation Contribution (+/-): 0.3252 % / 1.2753 %
||T1||/||T2|| : 7.8408
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 1 | 19 | | 0.818008 |
| 5 1 | 1 2 | 7 | | 0.537380 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 5 1 2 2 | 11 6 | (-) 126 | 0.039891 |
| 1 1 5 1 | 2 1 1 2 | 20 6 | (-) 135 | -0.028291 |
| 7 5 3 5 | 3 3 1 1 | 18 17 | (-) 386 | -0.026649 |
| 1 5 5 5 | 3 2 1 1 | 21 16 | (-) 366 | 0.035215 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9809
Printed all single excitations greater than 0.198393
Printed all double excitations greater than 0.025303
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.3189 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9165 %
Double Excitation Contribution (+/-): 0.1544 % / 0.9291 %
||T1||/||T2|| : 9.5546
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 1 | 19 | | -0.210586 |
| 1 5 | 2 1 | 20 | | 0.966502 |
+-----------------------------------------------------------------------------+
| 5 5 1 5 | 4 4 1 1 | 4 18 | (-) 395 | -0.021788 |
| 5 6 2 5 | 1 2 1 1 | 7 12 | (-) 632 | 0.021536 |
| 2 6 5 5 | 2 2 1 1 | 15 12 | (-) 640 | -0.028022 |
| 8 7 2 5 | 1 2 1 1 | 7 12 | (-) 827 | 0.021536 |
| 3 7 5 5 | 2 2 1 1 | 15 12 | (-) 835 | -0.028022 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9907
Printed all single excitations greater than 0.198914
Printed all double excitations greater than 0.020819
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= 0.885307
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.716194 19.488641
2 0.885310 24.090522
Converged root to diff. -0.000004 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 2 -103.486329593283216
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.4886 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3200 %
Double Excitation Contribution (+/-): 0.1291 % / 0.5510 %
||T1||/||T2|| : 12.0852
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 1 | 19 | | -0.533452 |
| 5 1 | 1 2 | 7 | | 0.819895 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 5 1 2 2 | 11 6 | (-) 126 | 0.029126 |
| 5 1 1 1 | 6 1 2 2 | 12 6 | (-) 127 | 0.017183 |
| 7 1 3 1 | 1 1 1 2 | 16 6 | (-) 131 | -0.017026 |
| 7 1 3 1 | 3 1 1 2 | 18 6 | (-) 133 | -0.017026 |
| 1 1 5 1 | 2 1 1 2 | 20 6 | (-) 135 | -0.022612 |
| 1 1 5 1 | 3 1 1 2 | 21 6 | (-) 136 | -0.017584 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9795
Printed all single excitations greater than 0.199319
Printed all double excitations greater than 0.016493
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.0905 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4054 %
Double Excitation Contribution (+/-): 0.3241 % / 1.2704 %
||T1||/||T2|| : 7.8557
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 1 | 19 | | 0.818021 |
| 5 1 | 1 2 | 7 | | 0.537416 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 5 1 2 2 | 11 6 | (-) 126 | 0.039774 |
| 1 1 5 1 | 2 1 1 2 | 20 6 | (-) 135 | -0.028184 |
| 7 5 3 5 | 3 3 1 1 | 18 17 | (-) 386 | -0.026598 |
| 1 5 5 5 | 3 2 1 1 | 21 16 | (-) 366 | 0.035146 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9810
Printed all single excitations greater than 0.198399
Printed all double excitations greater than 0.025255
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.716194
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.716121 19.486643
Converged root to diff. 0.000073 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 1 -103.655519056519879
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.4866 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3245 %
Double Excitation Contribution (+/-): 0.1282 % / 0.5473 %
||T1||/||T2|| : 12.1258
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 1 | 19 | | -0.533354 |
| 5 1 | 1 2 | 7 | | 0.820001 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 5 1 2 2 | 11 6 | (-) 126 | 0.028945 |
| 5 1 1 1 | 6 1 2 2 | 12 6 | (-) 127 | 0.017108 |
| 7 1 3 1 | 1 1 1 2 | 16 6 | (-) 131 | -0.016940 |
| 7 1 3 1 | 3 1 1 2 | 18 6 | (-) 133 | -0.016940 |
| 1 1 5 1 | 2 1 1 2 | 20 6 | (-) 135 | -0.022459 |
| 1 1 5 1 | 3 1 1 2 | 21 6 | (-) 136 | -0.017563 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9795
Printed all single excitations greater than 0.199323
Printed all double excitations greater than 0.016438
*******************************************************************************
--------------------------
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= 1.316469
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6669994906 18.1499794062
2 0.7652800960 20.8243307215
3 1.3155313657 35.7974294327
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -103.704640531257809
@@ 6 2 -103.606359925807823
@@ 6 3 -103.056108656130846
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.1500 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7623 %
Double Excitation Contribution : 4.2377 %
||T1||/||T2|| : 4.7537
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 | | 0.953759 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.049725 |
| 5 6 1 5 | 5 2 1 1 | 5 12 | 258 | -0.057075 |
| 6 1 1 1 | 3 5 2 1 | 6 5 | 365 | -0.087735 |
| 5 1 2 1 | 1 5 1 1 | 7 5 | 366 | -0.044276 |
| 2 1 5 1 | 2 5 1 1 | 15 5 | 374 | 0.061134 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9637
Printed all single excitations greater than 0.195716
Printed all double excitations greater than 0.041171
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.8243 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4944 %
Double Excitation Contribution : 3.5056 %
||T1||/||T2|| : 5.2465
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 | | 0.966610 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 5 4 2 1 | 11 8 | 172 | -0.039640 |
| 6 1 2 2 | 2 5 1 1 | 14 9 | 198 | 0.042271 |
| 1 1 5 2 | 3 3 1 1 | 21 7 | 159 | 0.042609 |
| 5 4 1 3 | 4 1 1 1 | 4 10 | 211 | -0.039613 |
| 1 6 5 5 | 2 1 1 1 | 20 11 | 250 | -0.070579 |
| 6 5 1 5 | 2 5 2 1 | 5 19 | 574 | 0.048646 |
| 6 5 1 5 | 3 5 2 1 | 6 19 | 575 | 0.038192 |
| 5 5 2 5 | 6 4 1 1 | 12 18 | 566 | -0.051086 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9760
Printed all single excitations greater than 0.196463
Printed all double excitations greater than 0.037446
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 35.7974 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.1526 %
Double Excitation Contribution : 6.8474 %
||T1||/||T2|| : 3.6884
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 | | 0.946443 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 2 2 1 2 | 20 4 | 89 | 0.073804 |
| 6 1 1 1 | 3 4 2 2 | 6 9 | 425 | -0.099663 |
| 2 1 5 1 | 2 5 1 1 | 15 5 | 374 | 0.093958 |
| 2 1 5 1 | 2 4 1 2 | 15 9 | 434 | 0.109549 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9654
Printed all single excitations greater than 0.193031
Printed all double excitations greater than 0.052335
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.315531
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.666999 18.149953
2 0.765280 20.824321
3 1.315531 35.797421
Converged root to diff. 0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 3 -103.056108969505019
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.1500 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7623 %
Double Excitation Contribution : 4.2377 %
||T1||/||T2|| : 4.7537
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 | | 0.953759 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.049725 |
| 5 6 1 5 | 5 2 1 1 | 5 12 | 258 | -0.057075 |
| 6 1 1 1 | 3 5 2 1 | 6 5 | 365 | -0.087735 |
| 5 1 2 1 | 1 5 1 1 | 7 5 | 366 | -0.044276 |
| 2 1 5 1 | 2 5 1 1 | 15 5 | 374 | 0.061134 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9637
Printed all single excitations greater than 0.195716
Printed all double excitations greater than 0.041171
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.8243 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4944 %
Double Excitation Contribution : 3.5056 %
||T1||/||T2|| : 5.2465
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 | | 0.966610 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 5 4 2 1 | 11 8 | 172 | -0.039640 |
| 6 1 2 2 | 2 5 1 1 | 14 9 | 198 | 0.042271 |
| 1 1 5 2 | 3 3 1 1 | 21 7 | 159 | 0.042609 |
| 5 4 1 3 | 4 1 1 1 | 4 10 | 211 | -0.039613 |
| 1 6 5 5 | 2 1 1 1 | 20 11 | 250 | -0.070579 |
| 6 5 1 5 | 2 5 2 1 | 5 19 | 574 | 0.048646 |
| 6 5 1 5 | 3 5 2 1 | 6 19 | 575 | 0.038192 |
| 5 5 2 5 | 6 4 1 1 | 12 18 | 566 | -0.051086 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9760
Printed all single excitations greater than 0.196463
Printed all double excitations greater than 0.037446
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 35.7974 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.1526 %
Double Excitation Contribution : 6.8474 %
||T1||/||T2|| : 3.6884
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 | | 0.946443 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 2 2 1 2 | 20 4 | 89 | 0.073804 |
| 6 1 1 1 | 3 4 2 2 | 6 9 | 425 | -0.099663 |
| 2 1 5 1 | 2 5 1 1 | 15 5 | 374 | 0.093958 |
| 2 1 5 1 | 2 4 1 2 | 15 9 | 434 | 0.109549 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9654
Printed all single excitations greater than 0.193031
Printed all double excitations greater than 0.052335
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= 0.765280
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.666706 18.142005
2 0.765194 20.821993
Converged root to diff. 0.000086 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 2 -103.606445850595506
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.1420 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8623 %
Double Excitation Contribution : 4.1377 %
||T1||/||T2|| : 4.8133
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 | | 0.954273 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.049127 |
| 5 6 1 5 | 5 2 1 1 | 5 12 | 258 | -0.056550 |
| 6 1 1 1 | 3 5 2 1 | 6 5 | 365 | -0.085944 |
| 6 1 1 1 | 1 1 1 2 | 1 6 | 375 | 0.040871 |
| 5 1 2 1 | 1 5 1 1 | 7 5 | 366 | -0.043651 |
| 2 1 5 1 | 2 5 1 1 | 15 5 | 374 | 0.059674 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9648
Printed all single excitations greater than 0.195819
Printed all double excitations greater than 0.040683
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.8220 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5540 %
Double Excitation Contribution : 3.4460 %
||T1||/||T2|| : 5.2933
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 | | 0.966958 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 5 4 2 1 | 11 8 | 172 | -0.039479 |
| 6 1 2 2 | 2 5 1 1 | 14 9 | 198 | 0.041688 |
| 1 1 5 2 | 3 3 1 1 | 21 7 | 159 | 0.042059 |
| 5 4 1 3 | 4 1 1 1 | 4 10 | 211 | -0.039439 |
| 1 6 5 5 | 2 1 1 1 | 20 11 | 250 | -0.069705 |
| 6 5 1 5 | 2 5 2 1 | 5 19 | 574 | 0.048019 |
| 6 5 1 5 | 3 5 2 1 | 6 19 | 575 | 0.038139 |
| 5 5 2 5 | 6 4 1 1 | 12 18 | 566 | -0.050488 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9761
Printed all single excitations greater than 0.196524
Printed all double excitations greater than 0.037127
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.666706
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.666667 18.140931
Converged root to diff. 0.000039 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 1 -103.704973037815407
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.1409 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8766 %
Double Excitation Contribution : 4.1234 %
||T1||/||T2|| : 4.8220
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 | | 0.954351 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.049038 |
| 5 6 1 5 | 5 2 1 1 | 5 12 | 258 | -0.056472 |
| 6 1 1 1 | 3 5 2 1 | 6 5 | 365 | -0.085698 |
| 6 1 1 1 | 1 1 1 2 | 1 6 | 375 | 0.040847 |
| 5 1 2 1 | 1 5 1 1 | 7 5 | 366 | -0.043559 |
| 2 1 5 1 | 2 5 1 1 | 15 5 | 374 | 0.059480 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9648
Printed all single excitations greater than 0.195833
Printed all double excitations greater than 0.040612
*******************************************************************************
--------------------------
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= 1.302620
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6185593445 16.8318559804
2 0.7564003647 20.5827009409
3 1.3021599141 35.4335737241
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -103.753080677324974
@@ 6 2 -103.615239657125954
@@ 6 3 -103.069480107792089
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.8319 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0259 %
Double Excitation Contribution (+/-): 0.1949 % / 0.7791 %
||T1||/||T2|| : 10.0828
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 | | -0.210209 |
| 6 1 | 1 2 | 4 | | 0.958624 |
+-----------------------------------------------------------------------------+
| 5 6 1 5 | 5 2 1 1 | 5 12 | (-) 258 | -0.021546 |
| 6 1 1 1 | 3 5 2 1 | 6 5 | (-) 365 | 0.034651 |
| 5 1 2 1 | 5 5 1 1 | 11 5 | (-) 370 | -0.020775 |
| 2 1 5 1 | 2 5 1 1 | 15 5 | (-) 374 | -0.027041 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9828
Printed all single excitations greater than 0.199024
Printed all double excitations greater than 0.019739
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.5827 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0690 %
Double Excitation Contribution (+/-): 0.1565 % / 0.7745 %
||T1||/||T2|| : 10.3156
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 | | 0.972538 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 5 4 2 1 | 11 8 | (-) 172 | -0.019755 |
| 6 1 2 2 | 2 5 1 1 | 14 9 | (-) 198 | 0.021530 |
| 1 1 5 2 | 3 3 1 1 | 21 7 | (-) 159 | 0.021415 |
| 5 4 1 3 | 4 1 1 1 | 4 10 | (-) 211 | -0.019951 |
| 5 6 1 5 | 5 2 1 1 | 5 12 | (-) 258 | -0.024029 |
| 6 5 1 5 | 2 5 2 1 | 5 19 | (-) 574 | -0.020158 |
| 5 5 2 5 | 5 4 1 1 | 11 18 | (-) 565 | 0.020612 |
| 5 5 2 5 | 6 4 1 1 | 12 18 | (-) 566 | 0.031389 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9746
Printed all single excitations greater than 0.199067
Printed all double excitations greater than 0.019298
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 35.4336 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9267 %
Double Excitation Contribution (+/-): 0.3593 % / 1.7140 %
||T1||/||T2|| : 6.8726
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 | | 0.963199 |
+-----------------------------------------------------------------------------+
| 6 1 1 1 | 3 4 2 2 | 6 9 | (+) 425 | -0.037330 |
| 6 1 1 1 | 3 4 2 2 | 6 9 | (-) 425 | 0.052094 |
| 2 1 5 1 | 2 5 1 1 | 15 5 | (-) 374 | 0.070746 |
| 2 1 5 1 | 2 4 1 2 | 15 9 | (-) 434 | -0.041064 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9688
Printed all single excitations greater than 0.197916
Printed all double excitations greater than 0.028798
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.302160
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.618559 16.831834
2 0.756400 20.582689
3 1.302159 35.433550
Converged root to diff. 0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 3 -103.069480995582239
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.8318 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0259 %
Double Excitation Contribution (+/-): 0.1949 % / 0.7791 %
||T1||/||T2|| : 10.0828
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 | | -0.210207 |
| 6 1 | 1 2 | 4 | | 0.958624 |
+-----------------------------------------------------------------------------+
| 5 6 1 5 | 5 2 1 1 | 5 12 | (-) 258 | -0.021546 |
| 6 1 1 1 | 3 5 2 1 | 6 5 | (-) 365 | 0.034651 |
| 5 1 2 1 | 5 5 1 1 | 11 5 | (-) 370 | -0.020775 |
| 2 1 5 1 | 2 5 1 1 | 15 5 | (-) 374 | -0.027041 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9828
Printed all single excitations greater than 0.199024
Printed all double excitations greater than 0.019739
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.5827 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0690 %
Double Excitation Contribution (+/-): 0.1565 % / 0.7745 %
||T1||/||T2|| : 10.3156
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 | | 0.972539 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 5 4 2 1 | 11 8 | (-) 172 | -0.019755 |
| 6 1 2 2 | 2 5 1 1 | 14 9 | (-) 198 | 0.021530 |
| 1 1 5 2 | 3 3 1 1 | 21 7 | (-) 159 | 0.021415 |
| 5 4 1 3 | 4 1 1 1 | 4 10 | (-) 211 | -0.019951 |
| 5 6 1 5 | 5 2 1 1 | 5 12 | (-) 258 | -0.024029 |
| 6 5 1 5 | 2 5 2 1 | 5 19 | (-) 574 | -0.020158 |
| 5 5 2 5 | 5 4 1 1 | 11 18 | (-) 565 | 0.020612 |
| 5 5 2 5 | 6 4 1 1 | 12 18 | (-) 566 | 0.031389 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9746
Printed all single excitations greater than 0.199067
Printed all double excitations greater than 0.019298
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 35.4335 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9267 %
Double Excitation Contribution (+/-): 0.3593 % / 1.7140 %
||T1||/||T2|| : 6.8726
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 | | 0.963199 |
+-----------------------------------------------------------------------------+
| 6 1 1 1 | 3 4 2 2 | 6 9 | (+) 425 | -0.037330 |
| 6 1 1 1 | 3 4 2 2 | 6 9 | (-) 425 | 0.052094 |
| 2 1 5 1 | 2 5 1 1 | 15 5 | (-) 374 | 0.070746 |
| 2 1 5 1 | 2 4 1 2 | 15 9 | (-) 434 | -0.041064 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9688
Printed all single excitations greater than 0.197916
Printed all double excitations greater than 0.028798
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= 0.756400
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.618249 16.823423
2 0.756295 20.579832
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= 0.756295
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.618249 16.823420
2 0.756295 20.579830
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 2 -103.615345174227215
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.8234 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0488 %
Double Excitation Contribution (+/-): 0.1898 % / 0.7613 %
||T1||/||T2|| : 10.2046
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 | | -0.209780 |
| 6 1 | 1 2 | 4 | | 0.958852 |
+-----------------------------------------------------------------------------+
| 5 6 1 5 | 5 2 1 1 | 5 12 | (-) 258 | -0.021349 |
| 6 1 1 1 | 3 5 2 1 | 6 5 | (-) 365 | 0.033964 |
| 5 1 2 1 | 5 5 1 1 | 11 5 | (-) 370 | -0.020392 |
| 2 1 5 1 | 2 5 1 1 | 15 5 | (-) 374 | -0.026416 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9829
Printed all single excitations greater than 0.199047
Printed all double excitations greater than 0.019505
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.5798 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0852 %
Double Excitation Contribution (+/-): 0.1535 % / 0.7613 %
||T1||/||T2|| : 10.4074
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 | | 0.972524 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 5 4 2 1 | 11 8 | (-) 172 | -0.019678 |
| 6 1 2 2 | 2 5 1 1 | 14 9 | (-) 198 | 0.021244 |
| 1 1 5 2 | 3 3 1 1 | 21 7 | (-) 159 | 0.021155 |
| 5 4 1 3 | 4 1 1 1 | 4 10 | (-) 211 | -0.019864 |
| 5 6 1 5 | 5 2 1 1 | 5 12 | (-) 258 | -0.023710 |
| 6 5 1 5 | 2 5 2 1 | 5 19 | (-) 574 | -0.019866 |
| 5 5 2 5 | 5 4 1 1 | 11 18 | (-) 565 | 0.020365 |
| 5 5 2 5 | 6 4 1 1 | 12 18 | (-) 566 | 0.031032 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9746
Printed all single excitations greater than 0.199083
Printed all double excitations greater than 0.019129
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.618249
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.618190 16.821818
Converged root to diff. 0.000059 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 1 -103.753449569646108
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.8218 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0535 %
Double Excitation Contribution (+/-): 0.1888 % / 0.7577 %
||T1||/||T2|| : 10.2297
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 | | -0.209718 |
| 6 1 | 1 2 | 4 | | 0.958894 |
+-----------------------------------------------------------------------------+
| 5 6 1 5 | 5 2 1 1 | 5 12 | (-) 258 | -0.021310 |
| 6 1 1 1 | 3 5 2 1 | 6 5 | (-) 365 | 0.033829 |
| 5 1 2 1 | 5 5 1 1 | 11 5 | (-) 370 | -0.020311 |
| 2 1 5 1 | 2 5 1 1 | 15 5 | (-) 374 | -0.026295 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9829
Printed all single excitations greater than 0.199051
Printed all double excitations greater than 0.019458
*******************************************************************************
--------------------------
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= 1.316469
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6669994906 18.1499794062
2 0.7652800960 20.8243307218
3 1.3155313657 35.7974294327
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -103.704640531258946
@@ 7 2 -103.606359925796895
@@ 7 3 -103.056108656130533
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.1500 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7623 %
Double Excitation Contribution : 4.2377 %
||T1||/||T2|| : 4.7537
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 | | 0.953759 |
+-----------------------------------------------------------------------------+
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.049725 |
| 5 7 1 5 | 5 2 1 1 | 5 12 | 258 | -0.057075 |
| 7 1 1 1 | 3 5 2 1 | 6 5 | 470 | -0.087735 |
| 8 1 2 1 | 1 5 1 1 | 7 5 | 471 | -0.044276 |
| 3 1 5 1 | 2 5 1 1 | 15 5 | 479 | 0.061134 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9637
Printed all single excitations greater than 0.195716
Printed all double excitations greater than 0.041171
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.8243 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4944 %
Double Excitation Contribution : 3.5056 %
||T1||/||T2|| : 5.2465
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 | | 0.966610 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 5 3 2 1 | 11 8 | 172 | -0.039613 |
| 5 1 1 3 | 4 5 1 1 | 4 10 | 211 | -0.039640 |
| 6 1 2 3 | 2 4 1 1 | 14 9 | 198 | 0.042609 |
| 1 1 5 3 | 3 2 1 1 | 21 7 | 159 | 0.042271 |
| 1 7 5 5 | 2 1 1 1 | 20 11 | 250 | -0.070579 |
| 7 5 1 5 | 2 5 2 1 | 5 19 | 679 | 0.048646 |
| 7 5 1 5 | 3 5 2 1 | 6 19 | 680 | 0.038192 |
| 5 5 3 5 | 5 4 1 1 | 12 18 | 671 | -0.051086 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9760
Printed all single excitations greater than 0.196463
Printed all double excitations greater than 0.037446
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 35.7974 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.1526 %
Double Excitation Contribution : 6.8474 %
||T1||/||T2|| : 3.6884
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 | | 0.946443 |
+-----------------------------------------------------------------------------+
| 1 3 5 1 | 2 2 1 2 | 20 4 | 89 | 0.073804 |
| 5 1 3 1 | 4 5 1 2 | 11 10 | 550 | -0.099663 |
| 3 1 5 1 | 2 5 1 1 | 15 5 | 479 | 0.093958 |
| 7 2 1 2 | 2 1 2 1 | 5 11 | 559 | 0.109549 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9654
Printed all single excitations greater than 0.193031
Printed all double excitations greater than 0.052335
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.315531
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.666999 18.149953
2 0.765280 20.824321
3 1.315531 35.797421
Converged root to diff. 0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 3 -103.056108969504749
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.1500 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7623 %
Double Excitation Contribution : 4.2377 %
||T1||/||T2|| : 4.7537
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 | | 0.953759 |
+-----------------------------------------------------------------------------+
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.049725 |
| 5 7 1 5 | 5 2 1 1 | 5 12 | 258 | -0.057075 |
| 7 1 1 1 | 3 5 2 1 | 6 5 | 470 | -0.087735 |
| 8 1 2 1 | 1 5 1 1 | 7 5 | 471 | -0.044276 |
| 3 1 5 1 | 2 5 1 1 | 15 5 | 479 | 0.061134 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9637
Printed all single excitations greater than 0.195716
Printed all double excitations greater than 0.041171
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.8243 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4944 %
Double Excitation Contribution : 3.5056 %
||T1||/||T2|| : 5.2465
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 | | 0.966610 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 5 3 2 1 | 11 8 | 172 | -0.039613 |
| 5 1 1 3 | 4 5 1 1 | 4 10 | 211 | -0.039640 |
| 6 1 2 3 | 2 4 1 1 | 14 9 | 198 | 0.042609 |
| 1 1 5 3 | 3 2 1 1 | 21 7 | 159 | 0.042271 |
| 1 7 5 5 | 2 1 1 1 | 20 11 | 250 | -0.070579 |
| 7 5 1 5 | 2 5 2 1 | 5 19 | 679 | 0.048646 |
| 7 5 1 5 | 3 5 2 1 | 6 19 | 680 | 0.038192 |
| 5 5 3 5 | 5 4 1 1 | 12 18 | 671 | -0.051086 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9760
Printed all single excitations greater than 0.196463
Printed all double excitations greater than 0.037446
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 35.7974 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.1526 %
Double Excitation Contribution : 6.8474 %
||T1||/||T2|| : 3.6884
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 | | 0.946443 |
+-----------------------------------------------------------------------------+
| 1 3 5 1 | 2 2 1 2 | 20 4 | 89 | 0.073804 |
| 5 1 3 1 | 4 5 1 2 | 11 10 | 550 | -0.099663 |
| 3 1 5 1 | 2 5 1 1 | 15 5 | 479 | 0.093958 |
| 7 2 1 2 | 2 1 2 1 | 5 11 | 559 | 0.109549 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9654
Printed all single excitations greater than 0.193031
Printed all double excitations greater than 0.052335
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= 0.765280
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.666706 18.142005
2 0.765194 20.821993
Converged root to diff. 0.000086 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 2 -103.606445850577344
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.1420 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8623 %
Double Excitation Contribution : 4.1377 %
||T1||/||T2|| : 4.8133
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 | | 0.954273 |
+-----------------------------------------------------------------------------+
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.049127 |
| 5 7 1 5 | 5 2 1 1 | 5 12 | 258 | -0.056550 |
| 7 1 1 1 | 3 5 2 1 | 6 5 | 470 | -0.085944 |
| 7 1 1 1 | 1 1 1 2 | 1 6 | 480 | 0.040871 |
| 8 1 2 1 | 1 5 1 1 | 7 5 | 471 | -0.043651 |
| 3 1 5 1 | 2 5 1 1 | 15 5 | 479 | 0.059674 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9648
Printed all single excitations greater than 0.195819
Printed all double excitations greater than 0.040683
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.8220 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5540 %
Double Excitation Contribution : 3.4460 %
||T1||/||T2|| : 5.2933
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 | | 0.966958 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 5 3 2 1 | 11 8 | 172 | -0.039439 |
| 5 1 1 3 | 4 5 1 1 | 4 10 | 211 | -0.039479 |
| 6 1 2 3 | 2 4 1 1 | 14 9 | 198 | 0.042059 |
| 1 1 5 3 | 3 2 1 1 | 21 7 | 159 | 0.041688 |
| 1 7 5 5 | 2 1 1 1 | 20 11 | 250 | -0.069705 |
| 7 5 1 5 | 2 5 2 1 | 5 19 | 679 | 0.048019 |
| 7 5 1 5 | 3 5 2 1 | 6 19 | 680 | 0.038139 |
| 5 5 3 5 | 5 4 1 1 | 12 18 | 671 | -0.050488 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9761
Printed all single excitations greater than 0.196524
Printed all double excitations greater than 0.037127
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.666706
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.666667 18.140931
Converged root to diff. 0.000039 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 1 -103.704973037807065
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.1409 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8766 %
Double Excitation Contribution : 4.1234 %
||T1||/||T2|| : 4.8220
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 | | 0.954351 |
+-----------------------------------------------------------------------------+
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.049038 |
| 5 7 1 5 | 5 2 1 1 | 5 12 | 258 | -0.056472 |
| 7 1 1 1 | 3 5 2 1 | 6 5 | 470 | -0.085698 |
| 7 1 1 1 | 1 1 1 2 | 1 6 | 480 | 0.040847 |
| 8 1 2 1 | 1 5 1 1 | 7 5 | 471 | -0.043559 |
| 3 1 5 1 | 2 5 1 1 | 15 5 | 479 | 0.059480 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9648
Printed all single excitations greater than 0.195833
Printed all double excitations greater than 0.040612
*******************************************************************************
--------------------------
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= 1.302620
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6185593445 16.8318559803
2 0.7564003647 20.5827009413
3 1.3021599141 35.4335737244
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -103.753080677329521
@@ 7 2 -103.615239657113165
@@ 7 3 -103.069480107781260
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.8319 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0259 %
Double Excitation Contribution (+/-): 0.1949 % / 0.7791 %
||T1||/||T2|| : 10.0828
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 | | -0.210209 |
| 7 1 | 1 2 | 4 | | 0.958624 |
+-----------------------------------------------------------------------------+
| 5 7 1 5 | 5 2 1 1 | 5 12 | (-) 258 | -0.021546 |
| 7 1 1 1 | 3 5 2 1 | 6 5 | (-) 470 | 0.034651 |
| 5 1 3 1 | 6 5 1 1 | 13 5 | (-) 477 | -0.020775 |
| 3 1 5 1 | 2 5 1 1 | 15 5 | (-) 479 | -0.027041 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9828
Printed all single excitations greater than 0.199024
Printed all double excitations greater than 0.019739
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.5827 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0690 %
Double Excitation Contribution (+/-): 0.1565 % / 0.7745 %
||T1||/||T2|| : 10.3156
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 | | 0.972538 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 5 3 2 1 | 11 8 | (-) 172 | -0.019951 |
| 5 1 1 3 | 4 5 1 1 | 4 10 | (-) 211 | -0.019755 |
| 6 1 2 3 | 2 4 1 1 | 14 9 | (-) 198 | 0.021415 |
| 1 1 5 3 | 3 2 1 1 | 21 7 | (-) 159 | 0.021530 |
| 5 7 1 5 | 5 2 1 1 | 5 12 | (-) 258 | -0.024029 |
| 7 5 1 5 | 2 5 2 1 | 5 19 | (-) 679 | -0.020158 |
| 5 5 3 5 | 4 4 1 1 | 11 18 | (-) 670 | 0.020612 |
| 5 5 3 5 | 5 4 1 1 | 12 18 | (-) 671 | 0.031389 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9746
Printed all single excitations greater than 0.199067
Printed all double excitations greater than 0.019298
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 35.4336 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9267 %
Double Excitation Contribution (+/-): 0.3593 % / 1.7140 %
||T1||/||T2|| : 6.8726
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 | | 0.963199 |
+-----------------------------------------------------------------------------+
| 5 1 3 1 | 4 5 1 2 | 11 10 | (+) 550 | -0.037330 |
| 5 1 3 1 | 4 5 1 2 | 11 10 | (-) 550 | 0.052094 |
| 3 1 5 1 | 2 5 1 1 | 15 5 | (-) 479 | 0.070746 |
| 7 2 1 2 | 2 1 2 1 | 5 11 | (-) 559 | -0.041064 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9688
Printed all single excitations greater than 0.197916
Printed all double excitations greater than 0.028798
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.302160
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.618559 16.831834
2 0.756400 20.582689
3 1.302159 35.433550
Converged root to diff. 0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 3 -103.069480995571567
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.8318 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0259 %
Double Excitation Contribution (+/-): 0.1949 % / 0.7791 %
||T1||/||T2|| : 10.0828
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 | | -0.210207 |
| 7 1 | 1 2 | 4 | | 0.958624 |
+-----------------------------------------------------------------------------+
| 5 7 1 5 | 5 2 1 1 | 5 12 | (-) 258 | -0.021546 |
| 7 1 1 1 | 3 5 2 1 | 6 5 | (-) 470 | 0.034651 |
| 5 1 3 1 | 6 5 1 1 | 13 5 | (-) 477 | -0.020775 |
| 3 1 5 1 | 2 5 1 1 | 15 5 | (-) 479 | -0.027041 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9828
Printed all single excitations greater than 0.199024
Printed all double excitations greater than 0.019739
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.5827 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0690 %
Double Excitation Contribution (+/-): 0.1565 % / 0.7745 %
||T1||/||T2|| : 10.3156
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 | | 0.972539 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 5 3 2 1 | 11 8 | (-) 172 | -0.019951 |
| 5 1 1 3 | 4 5 1 1 | 4 10 | (-) 211 | -0.019755 |
| 6 1 2 3 | 2 4 1 1 | 14 9 | (-) 198 | 0.021415 |
| 1 1 5 3 | 3 2 1 1 | 21 7 | (-) 159 | 0.021530 |
| 5 7 1 5 | 5 2 1 1 | 5 12 | (-) 258 | -0.024029 |
| 7 5 1 5 | 2 5 2 1 | 5 19 | (-) 679 | -0.020158 |
| 5 5 3 5 | 4 4 1 1 | 11 18 | (-) 670 | 0.020612 |
| 5 5 3 5 | 5 4 1 1 | 12 18 | (-) 671 | 0.031389 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9746
Printed all single excitations greater than 0.199067
Printed all double excitations greater than 0.019298
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 35.4335 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9267 %
Double Excitation Contribution (+/-): 0.3593 % / 1.7140 %
||T1||/||T2|| : 6.8726
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 | | 0.963199 |
+-----------------------------------------------------------------------------+
| 5 1 3 1 | 4 5 1 2 | 11 10 | (+) 550 | -0.037330 |
| 5 1 3 1 | 4 5 1 2 | 11 10 | (-) 550 | 0.052094 |
| 3 1 5 1 | 2 5 1 1 | 15 5 | (-) 479 | 0.070746 |
| 7 2 1 2 | 2 1 2 1 | 5 11 | (-) 559 | -0.041064 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9688
Printed all single excitations greater than 0.197916
Printed all double excitations greater than 0.028798
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= 0.756400
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.618249 16.823423
2 0.756295 20.579832
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= 0.756295
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.618249 16.823420
2 0.756295 20.579830
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 2 -103.615345174207903
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.8234 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0488 %
Double Excitation Contribution (+/-): 0.1898 % / 0.7613 %
||T1||/||T2|| : 10.2046
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 | | -0.209780 |
| 7 1 | 1 2 | 4 | | 0.958852 |
+-----------------------------------------------------------------------------+
| 5 7 1 5 | 5 2 1 1 | 5 12 | (-) 258 | -0.021349 |
| 7 1 1 1 | 3 5 2 1 | 6 5 | (-) 470 | 0.033964 |
| 5 1 3 1 | 6 5 1 1 | 13 5 | (-) 477 | -0.020392 |
| 3 1 5 1 | 2 5 1 1 | 15 5 | (-) 479 | -0.026416 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9829
Printed all single excitations greater than 0.199047
Printed all double excitations greater than 0.019505
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.5798 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0852 %
Double Excitation Contribution (+/-): 0.1535 % / 0.7613 %
||T1||/||T2|| : 10.4074
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 | | 0.972524 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 5 3 2 1 | 11 8 | (-) 172 | -0.019864 |
| 5 1 1 3 | 4 5 1 1 | 4 10 | (-) 211 | -0.019678 |
| 6 1 2 3 | 2 4 1 1 | 14 9 | (-) 198 | 0.021155 |
| 1 1 5 3 | 3 2 1 1 | 21 7 | (-) 159 | 0.021244 |
| 5 7 1 5 | 5 2 1 1 | 5 12 | (-) 258 | -0.023710 |
| 7 5 1 5 | 2 5 2 1 | 5 19 | (-) 679 | -0.019866 |
| 5 5 3 5 | 4 4 1 1 | 11 18 | (-) 670 | 0.020365 |
| 5 5 3 5 | 5 4 1 1 | 12 18 | (-) 671 | 0.031032 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9746
Printed all single excitations greater than 0.199083
Printed all double excitations greater than 0.019129
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.618249
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.618190 16.821818
Converged root to diff. 0.000059 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 1 -103.753449569645923
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.8218 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0535 %
Double Excitation Contribution (+/-): 0.1888 % / 0.7577 %
||T1||/||T2|| : 10.2297
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 | | -0.209718 |
| 7 1 | 1 2 | 4 | | 0.958894 |
+-----------------------------------------------------------------------------+
| 5 7 1 5 | 5 2 1 1 | 5 12 | (-) 258 | -0.021310 |
| 7 1 1 1 | 3 5 2 1 | 6 5 | (-) 470 | 0.033829 |
| 5 1 3 1 | 6 5 1 1 | 13 5 | (-) 477 | -0.020311 |
| 3 1 5 1 | 2 5 1 1 | 15 5 | (-) 479 | -0.026295 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9829
Printed all single excitations greater than 0.199051
Printed all double excitations greater than 0.019458
*******************************************************************************
--------------------------
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= 1.426917
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.1587762586 31.5319059865
2 1.1636519581 31.6645805194
3 1.3526925887 36.8086377478
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -103.212863763231596
@@ 8 2 -103.207988063714325
@@ 8 3 -103.018947433193446
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 31.5319 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8921 %
Double Excitation Contribution : 5.1079 %
||T1||/||T2|| : 4.3102
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 | | 0.681580 |
| 7 2 | 1 1 | 3 | | 0.681580 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 2 2 2 2 | 5 4 | 211 | 0.080629 |
| 7 2 1 1 | 2 2 2 2 | 5 4 | 406 | 0.080629 |
| 8 1 1 1 | 1 1 1 2 | 1 6 | 597 | -0.053430 |
| 8 1 1 1 | 1 2 1 2 | 1 7 | 606 | 0.045565 |
| 6 2 3 2 | 2 2 1 1 | 7 12 | 657 | -0.053430 |
| 6 3 3 3 | 2 1 1 1 | 7 13 | 666 | 0.045565 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9757
Printed all single excitations greater than 0.194825
Printed all double excitations greater than 0.045201
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 31.6646 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6416 %
Double Excitation Contribution : 3.3584 %
||T1||/||T2|| : 5.3643
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 | | 0.686402 |
| 7 2 | 1 1 | 3 | | -0.686402 |
+-----------------------------------------------------------------------------+
| 8 1 1 1 | 1 1 1 2 | 1 6 | 597 | 0.053305 |
| 8 1 1 1 | 1 2 1 2 | 1 7 | 606 | -0.044766 |
| 6 2 3 2 | 2 2 1 1 | 7 12 | 657 | -0.053305 |
| 6 3 3 3 | 2 1 1 1 | 7 13 | 666 | 0.044766 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9757
Printed all single excitations greater than 0.196613
Printed all double excitations greater than 0.036652
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 36.8086 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0359 %
Double Excitation Contribution : 99.9641 %
||T1||/||T2|| : 0.0189
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 | | 0.013139 |
| 7 2 | 1 1 | 3 | | -0.013139 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 2 2 2 2 | 5 4 | 211 | 0.217587 |
| 5 3 2 1 | 6 1 1 2 | 12 3 | 203 | 0.425060 |
| 2 7 5 5 | 2 2 1 1 | 15 12 | 341 | 0.491119 |
| 7 2 1 1 | 2 2 2 2 | 5 4 | 406 | -0.217587 |
| 5 2 3 1 | 5 1 1 2 | 12 3 | 398 | -0.425060 |
| 3 6 5 5 | 2 2 1 1 | 15 12 | 536 | -0.491119 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9689
Printed all single excitations greater than 0.003787
Printed all double excitations greater than 0.199964
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.352693
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.158767 31.531662
2 1.163603 31.663260
3 1.354357 36.853928
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.354357
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.158768 31.531689
2 1.163605 31.663314
3 1.354322 36.852971
Converged root to diff. 0.000035 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 3 -103.017318201370145
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 31.5317 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9228 %
Double Excitation Contribution : 5.0772 %
||T1||/||T2|| : 4.3239
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 | | 0.681694 |
| 7 2 | 1 1 | 3 | | 0.681694 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 2 2 2 2 | 5 4 | 211 | 0.080115 |
| 7 2 1 1 | 2 2 2 2 | 5 4 | 406 | 0.080115 |
| 8 1 1 1 | 1 1 1 2 | 1 6 | 597 | -0.053226 |
| 8 1 1 1 | 1 2 1 2 | 1 7 | 606 | 0.045393 |
| 6 2 3 2 | 2 2 1 1 | 7 12 | 657 | -0.053226 |
| 6 3 3 3 | 2 1 1 1 | 7 13 | 666 | 0.045393 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9757
Printed all single excitations greater than 0.194857
Printed all double excitations greater than 0.045065
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 31.6633 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6554 %
Double Excitation Contribution : 3.3446 %
||T1||/||T2|| : 5.3758
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 | | 0.686456 |
| 7 2 | 1 1 | 3 | | -0.686456 |
+-----------------------------------------------------------------------------+
| 8 1 1 1 | 1 1 1 2 | 1 6 | 597 | 0.053107 |
| 8 1 1 1 | 1 2 1 2 | 1 7 | 606 | -0.044604 |
| 6 2 3 2 | 2 2 1 1 | 7 12 | 657 | -0.053107 |
| 6 3 3 3 | 2 1 1 1 | 7 13 | 666 | 0.044604 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9757
Printed all single excitations greater than 0.196627
Printed all double excitations greater than 0.036576
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 36.8530 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0347 %
Double Excitation Contribution : 99.9653 %
||T1||/||T2|| : 0.0186
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 6 | | 0.012929 |
| 7 2 | 1 1 | 3 | | -0.012929 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 2 2 2 2 | 5 4 | 211 | 0.216390 |
| 5 3 2 1 | 6 1 1 2 | 12 3 | 203 | 0.424701 |
| 2 7 5 5 | 2 2 1 1 | 15 12 | 341 | 0.491819 |
| 7 2 1 1 | 2 2 2 2 | 5 4 | 406 | -0.216390 |
| 5 2 3 1 | 5 1 1 2 | 12 3 | 398 | -0.424701 |
| 3 6 5 5 | 2 2 1 1 | 15 12 | 536 | -0.491819 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9688
Printed all single excitations greater than 0.003728
Printed all double excitations greater than 0.199965
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.163605
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.158745 31.531051
2 1.163497 31.660375
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.163497
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.158745 31.531049
2 1.163497 31.660372
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 2 -103.208142711797805
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 31.5310 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9939 %
Double Excitation Contribution : 5.0061 %
||T1||/||T2|| : 4.3561
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 | | 0.681954 |
| 7 2 | 1 1 | 3 | | 0.681954 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 2 2 2 2 | 5 4 | 211 | 0.078893 |
| 7 2 1 1 | 2 2 2 2 | 5 4 | 406 | 0.078893 |
| 8 1 1 1 | 1 1 1 2 | 1 6 | 597 | -0.052781 |
| 8 1 1 1 | 1 2 1 2 | 1 7 | 606 | 0.045015 |
| 6 2 3 2 | 2 2 1 1 | 7 12 | 657 | -0.052781 |
| 6 3 3 3 | 2 1 1 1 | 7 13 | 666 | 0.045015 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9758
Printed all single excitations greater than 0.194930
Printed all double excitations greater than 0.044749
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 31.6604 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6884 %
Double Excitation Contribution : 3.3116 %
||T1||/||T2|| : 5.4034
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 | | 0.686570 |
| 7 2 | 1 1 | 3 | | -0.686570 |
+-----------------------------------------------------------------------------+
| 8 1 1 1 | 1 1 1 2 | 1 6 | 597 | 0.052634 |
| 8 1 1 1 | 1 2 1 2 | 1 7 | 606 | -0.044199 |
| 6 2 3 2 | 2 2 1 1 | 7 12 | 657 | -0.052634 |
| 6 3 3 3 | 2 1 1 1 | 7 13 | 666 | 0.044199 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9758
Printed all single excitations greater than 0.196660
Printed all double excitations greater than 0.036396
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.158745
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.158742 31.530979
Converged root to diff. 0.000003 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 1 -103.212897818305862
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 31.5310 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9939 %
Double Excitation Contribution : 5.0061 %
||T1||/||T2|| : 4.3561
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 | | 0.681954 |
| 7 2 | 1 1 | 3 | | 0.681954 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 2 2 2 2 | 5 4 | 211 | 0.078893 |
| 7 2 1 1 | 2 2 2 2 | 5 4 | 406 | 0.078893 |
| 8 1 1 1 | 1 1 1 2 | 1 6 | 597 | -0.052781 |
| 8 1 1 1 | 1 2 1 2 | 1 7 | 606 | 0.045015 |
| 6 2 3 2 | 2 2 1 1 | 7 12 | 657 | -0.052781 |
| 6 3 3 3 | 2 1 1 1 | 7 13 | 666 | 0.045015 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9758
Printed all single excitations greater than 0.194930
Printed all double excitations greater than 0.044749
*******************************************************************************
--------------------------
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= 1.356196
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.1373532155 30.9489553295
2 1.1569479900 31.4821562661
3 1.2768848189 34.7458033987
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -103.234286806342510
@@ 8 2 -103.214692031872488
@@ 8 3 -103.094755202954389
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 30.9490 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0039 %
Double Excitation Contribution (+/-): 0.2403 % / 0.7558 %
||T1||/||T2|| : 9.9696
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 | | 0.689373 |
| 7 2 | 1 1 | 3 | | 0.689373 |
+-----------------------------------------------------------------------------+
| 8 1 1 1 | 1 1 1 2 | 1 6 | (-) 597 | 0.026218 |
| 8 1 1 1 | 1 2 1 2 | 1 7 | (-) 606 | -0.021961 |
| 6 2 3 2 | 2 2 1 1 | 7 12 | (-) 657 | 0.026218 |
| 6 3 3 3 | 2 1 1 1 | 7 13 | (-) 666 | -0.021961 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9761
Printed all single excitations greater than 0.199001
Printed all double excitations greater than 0.019961
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 31.4822 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2223 %
Double Excitation Contribution (+/-): 0.3826 % / 1.3951 %
||T1||/||T2|| : 7.4331
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 | | -0.691414 |
| 7 2 | 1 1 | 3 | | 0.691414 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 211 | 0.046635 |
| 7 2 1 1 | 2 2 2 2 | 5 4 | (-) 406 | -0.046635 |
| 8 1 1 1 | 1 1 1 2 | 1 6 | (-) 597 | 0.026906 |
| 6 2 3 2 | 2 2 1 1 | 7 12 | (-) 657 | -0.026906 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9808
Printed all single excitations greater than 0.198214
Printed all double excitations greater than 0.026666
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 34.7458 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.8225 %
Double Excitation Contribution (+/-): 0.5405 % / 97.6369 %
||T1||/||T2|| : 0.1362
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 | | 0.108999 |
| 6 3 | 1 1 | 6 | | 0.027585 |
| 7 2 | 1 1 | 3 | | 0.027585 |
| 8 1 | 1 2 | 2 | | -0.068366 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 211 | -0.654179 |
| 7 2 1 1 | 2 2 2 2 | 5 4 | (-) 406 | -0.654179 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9349
Printed all single excitations greater than 0.027000
Printed all double excitations greater than 0.198169
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.276885
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.137290 30.947230
2 1.156964 31.482601
3 1.278752 34.796618
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.278752
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.137293 30.947325
2 1.156967 31.482684
3 1.278710 34.795473
Converged root to diff. 0.000042 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 3 -103.092929883544926
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 30.9473 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0087 %
Double Excitation Contribution (+/-): 0.2389 % / 0.7523 %
||T1||/||T2|| : 9.9941
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 | | 0.689395 |
| 7 2 | 1 1 | 3 | | 0.689395 |
+-----------------------------------------------------------------------------+
| 8 1 1 1 | 1 1 1 2 | 1 6 | (-) 597 | 0.026122 |
| 8 1 1 1 | 1 2 1 2 | 1 7 | (-) 606 | -0.021883 |
| 6 2 3 2 | 2 2 1 1 | 7 12 | (-) 657 | 0.026122 |
| 6 3 3 3 | 2 1 1 1 | 7 13 | (-) 666 | -0.021883 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9761
Printed all single excitations greater than 0.199006
Printed all double excitations greater than 0.019912
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 31.4827 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2372 %
Double Excitation Contribution (+/-): 0.3788 % / 1.3840 %
||T1||/||T2|| : 7.4652
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 | | -0.691465 |
| 7 2 | 1 1 | 3 | | 0.691465 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 211 | 0.046258 |
| 7 2 1 1 | 2 2 2 2 | 5 4 | (-) 406 | -0.046258 |
| 8 1 1 1 | 1 1 1 2 | 1 6 | (-) 597 | 0.026804 |
| 6 2 3 2 | 2 2 1 1 | 7 12 | (-) 657 | -0.026804 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9808
Printed all single excitations greater than 0.198229
Printed all double excitations greater than 0.026554
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 34.7955 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.8288 %
Double Excitation Contribution (+/-): 0.5395 % / 97.6316 %
||T1||/||T2|| : 0.1365
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 | | 0.109569 |
| 8 1 | 1 2 | 2 | | -0.068486 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 211 | -0.653842 |
| 7 2 1 1 | 2 2 2 2 | 5 4 | (-) 406 | -0.653842 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9337
Printed all single excitations greater than 0.027047
Printed all double excitations greater than 0.198163
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.156967
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.137204 30.944883
2 1.156979 31.482988
Converged root to diff. -0.000011 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 2 -103.214661449628650
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 30.9449 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0152 %
Double Excitation Contribution (+/-): 0.2370 % / 0.7478 %
||T1||/||T2|| : 10.0274
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 | | 0.689422 |
| 7 2 | 1 1 | 3 | | 0.689422 |
+-----------------------------------------------------------------------------+
| 8 1 1 1 | 1 1 1 2 | 1 6 | (-) 597 | 0.025982 |
| 8 1 1 1 | 1 2 1 2 | 1 7 | (-) 606 | -0.021766 |
| 6 2 3 2 | 2 2 1 1 | 7 12 | (-) 657 | 0.025982 |
| 6 3 3 3 | 2 1 1 1 | 7 13 | (-) 666 | -0.021766 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9762
Printed all single excitations greater than 0.199013
Printed all double excitations greater than 0.019847
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 31.4830 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2586 %
Double Excitation Contribution (+/-): 0.3725 % / 1.3689 %
||T1||/||T2|| : 7.5116
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 | | -0.691544 |
| 7 2 | 1 1 | 3 | | 0.691544 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 211 | 0.045728 |
| 7 2 1 1 | 2 2 2 2 | 5 4 | (-) 406 | -0.045728 |
| 8 1 1 1 | 1 1 1 2 | 1 6 | (-) 597 | 0.026662 |
| 6 2 3 2 | 2 2 1 1 | 7 12 | (-) 657 | -0.026662 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9809
Printed all single excitations greater than 0.198251
Printed all double excitations greater than 0.026393
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.137204
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.137195 30.944640
Converged root to diff. 0.000009 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 1 -103.234445386346465
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 30.9446 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0163 %
Double Excitation Contribution (+/-): 0.2367 % / 0.7470 %
||T1||/||T2|| : 10.0327
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 | | 0.689427 |
| 7 2 | 1 1 | 3 | | 0.689427 |
+-----------------------------------------------------------------------------+
| 8 1 1 1 | 1 1 1 2 | 1 6 | (-) 597 | 0.025964 |
| 8 1 1 1 | 1 2 1 2 | 1 7 | (-) 606 | -0.021751 |
| 6 2 3 2 | 2 2 1 1 | 7 12 | (-) 657 | 0.025964 |
| 6 3 3 3 | 2 1 1 1 | 7 13 | (-) 666 | -0.021751 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9762
Printed all single excitations greater than 0.199014
Printed all double excitations greater than 0.019836
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -104.1632716507
Total MP2 energy: -104.3519770289
Total CC2 energy: -104.3526667584
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.8371278 | 22.77941 | 183728.324 | 97.68 |
| ^1Ag | 2 | 0.9252868 | 25.17833 | 203076.977 | 97.17 |
| ^1Ag | 3 | 1.0208062 | 27.77755 | 224041.073 | 97.40 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.7130777 | 19.40383 | 156502.470 | 99.68 |
| ^3Ag | 2 | 0.8837880 | 24.04909 | 193969.040 | 98.90 |
| ^3Ag | 3 | 0.9648881 | 26.25594 | 211768.455 | 99.17 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.7223143 | 19.65517 | 158529.660 | 97.85 |
| ^1B3u | 2 | 0.7697169 | 20.94506 | 168933.321 | 97.49 |
| ^1B3u | 3 | 1.3947804 | 37.95391 | 306118.910 | 97.18 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.6196359 | 16.86115 | 135994.349 | 99.55 |
| ^3B3u | 2 | 0.7493198 | 20.39003 | 164456.681 | 99.25 |
| ^3B3u | 3 | 1.3712550 | 37.31375 | 300955.690 | 99.20 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.7223143 | 19.65517 | 158529.660 | 97.85 |
| ^1B2u | 2 | 0.7697169 | 20.94506 | 168933.321 | 97.49 |
| ^1B2u | 3 | 1.3947804 | 37.95391 | 306118.910 | 97.18 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.6196359 | 16.86115 | 135994.350 | 99.55 |
| ^3B2u | 2 | 0.7493198 | 20.39003 | 164456.681 | 99.25 |
| ^3B2u | 3 | 1.3712550 | 37.31375 | 300955.690 | 99.20 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 1.2605654 | 34.30173 | 276662.133 | 97.77 |
| ^1B1g | 2 | 1.2688973 | 34.52845 | 278490.774 | 97.84 |
| ^1B1g | 3 | 1.6949829 | 46.12283 | 372005.750 | 98.01 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 1.2446812 | 33.86950 | 273175.947 | 99.32 |
| ^3B1g | 2 | 1.2709195 | 34.58348 | 278934.580 | 99.26 |
| ^3B1g | 3 | 1.6842763 | 45.83149 | 369655.921 | 99.50 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.7957695 | 21.65399 | 174651.205 | 96.94 |
| ^1B1u | 2 | 0.9104747 | 24.77528 | 199826.095 | 97.30 |
| ^1B1u | 3 | 1.0175081 | 27.68780 | 223317.221 | 97.54 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.7166347 | 19.50062 | 157283.142 | 99.57 |
| ^3B1u | 2 | 0.8866790 | 24.12776 | 194603.535 | 98.91 |
| ^3B1u | 3 | 0.9712602 | 26.42933 | 213166.964 | 99.40 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.6700167 | 18.23208 | 147051.663 | 97.46 |
| ^1B2g | 2 | 0.7691189 | 20.92879 | 168802.081 | 98.04 |
| ^1B2g | 3 | 1.3252810 | 36.06273 | 290865.553 | 96.74 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.6197868 | 16.86526 | 136027.483 | 99.37 |
| ^3B2g | 2 | 0.7594357 | 20.66530 | 166676.875 | 99.44 |
| ^3B2g | 3 | 1.3095735 | 35.63531 | 287418.156 | 98.98 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.6700167 | 18.23208 | 147051.663 | 97.46 |
| ^1B3g | 2 | 0.7691189 | 20.92879 | 168802.081 | 98.04 |
| ^1B3g | 3 | 1.3252810 | 36.06273 | 290865.552 | 96.74 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.6197868 | 16.86526 | 136027.483 | 99.37 |
| ^3B3g | 2 | 0.7594357 | 20.66530 | 166676.875 | 99.44 |
| ^3B3g | 3 | 1.3095735 | 35.63531 | 287418.156 | 98.98 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 1.1662545 | 31.73540 | 255963.282 | 97.63 |
| ^1Au | 2 | 1.1665198 | 31.74262 | 256021.511 | 97.91 |
| ^1Au | 3 | 1.7303426 | 47.08502 | 379766.306 | 98.04 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 1.1388285 | 30.98910 | 249943.968 | 99.35 |
| ^3Au | 2 | 1.1661731 | 31.73318 | 255945.402 | 99.19 |
| ^3Au | 3 | 1.6984100 | 46.21609 | 372757.904 | 99.53 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -103.5155389129
2 ^1Ag -103.4273799617
3 ^1Ag -103.3318605118
1 ^3Ag -103.6395890312
2 ^3Ag -103.4688787750
3 ^3Ag -103.3877786732
1 ^1B3u -103.6303524726
2 ^1B3u -103.5829499064
3 ^1B3u -102.9578863631
1 ^3B3u -103.7330309039
2 ^3B3u -103.6033469781
3 ^3B3u -102.9814117262
1 ^1B2u -103.6303524724
2 ^1B2u -103.5829499063
3 ^1B2u -102.9578863635
1 ^3B2u -103.7330309037
2 ^3B2u -103.6033469779
3 ^3B2u -102.9814117263
1 ^1B1g -103.0921013165
2 ^1B1g -103.0837694166
3 ^1B1g -102.6576838316
1 ^3B1g -103.1079855505
2 ^3B1g -103.0817472871
3 ^3B1g -102.6683904385
1 ^1B1u -103.5568973070
2 ^1B1u -103.4421920671
3 ^1B1u -103.3351586230
1 ^3B1u -103.6360320258
2 ^3B1u -103.4659878034
3 ^3B1u -103.3814065961
1 ^1B2g -103.6826500776
2 ^1B2g -103.5835478785
3 ^1B2g -103.0273857750
1 ^3B2g -103.7328799384
2 ^3B2g -103.5932310303
3 ^3B2g -103.0430932678
1 ^1B3g -103.6826500773
2 ^1B3g -103.5835478784
3 ^1B3g -103.0273857756
1 ^3B3g -103.7328799381
2 ^3B3g -103.5932310301
3 ^3B3g -103.0430932682
1 ^1Au -103.1864122228
2 ^1Au -103.1861469135
3 ^1Au -102.6223241351
1 ^3Au -103.2138382338
2 ^3Au -103.1864936880
3 ^3Au -102.6542567659
Total SCF energy: -104.1632716507
Total RSTAR energy: -104.3526667584
Total CCSD energy: -104.3683412063
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.8319891 | 22.63958 | 182600.500 | 96.53 |
| ^1Ag | 2 | 0.9183806 | 24.99041 | 201561.246 | 95.95 |
| ^1Ag | 3 | 1.0118758 | 27.53454 | 222081.077 | 96.21 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.7119933 | 19.37432 | 156264.462 | 99.54 |
| ^3Ag | 2 | 0.8809340 | 23.97143 | 193342.668 | 98.63 |
| ^3Ag | 3 | 0.9567919 | 26.03563 | 209991.547 | 98.77 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.7183630 | 19.54765 | 157662.445 | 96.73 |
| ^1B3u | 2 | 0.7607337 | 20.70062 | 166961.750 | 96.19 |
| ^1B3u | 3 | 1.3813020 | 37.58714 | 303160.746 | 92.98 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.6179349 | 16.81486 | 135621.034 | 99.36 |
| ^3B3u | 2 | 0.7417623 | 20.18438 | 162798.000 | 98.94 |
| ^3B3u | 3 | 1.3597422 | 37.00047 | 298428.921 | 98.33 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.7183630 | 19.54765 | 157662.445 | 96.73 |
| ^1B2u | 2 | 0.7607337 | 20.70062 | 166961.750 | 96.19 |
| ^1B2u | 3 | 1.3813020 | 37.58714 | 303160.746 | 92.98 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.6179349 | 16.81486 | 135621.034 | 99.36 |
| ^3B2u | 2 | 0.7417623 | 20.18438 | 162798.000 | 98.94 |
| ^3B2u | 3 | 1.3597422 | 37.00047 | 298428.922 | 98.33 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 1.2501004 | 34.01696 | 274365.313 | 96.40 |
| ^1B1g | 2 | 1.2565870 | 34.19347 | 275788.958 | 96.24 |
| ^1B1g | 3 | 1.3686817 | 37.24372 | 300390.914 | 0.70 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 1.2339091 | 33.57637 | 270811.735 | 98.91 |
| ^3B1g | 2 | 1.2586355 | 34.24921 | 276238.556 | 98.79 |
| ^3B1g | 3 | 1.3383508 | 36.41838 | 293734.056 | 0.06 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.7887702 | 21.46353 | 173115.058 | 95.34 |
| ^1B1u | 2 | 0.9076999 | 24.69977 | 199217.089 | 95.94 |
| ^1B1u | 3 | 1.0104154 | 27.49480 | 221760.545 | 95.79 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.7146208 | 19.44582 | 156841.143 | 99.41 |
| ^3B1u | 2 | 0.8844046 | 24.06587 | 194104.361 | 98.65 |
| ^3B1u | 3 | 0.9659904 | 26.28594 | 212010.380 | 99.06 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.6652989 | 18.10370 | 146016.221 | 96.37 |
| ^1B2g | 2 | 0.7641330 | 20.79312 | 167707.806 | 96.90 |
| ^1B2g | 3 | 1.3164690 | 35.82294 | 288931.547 | 94.75 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.6166361 | 16.77952 | 135335.971 | 99.17 |
| ^3B2g | 2 | 0.7551816 | 20.54954 | 165743.196 | 99.18 |
| ^3B2g | 3 | 1.3026199 | 35.44609 | 285892.024 | 98.52 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.6652989 | 18.10370 | 146016.221 | 96.37 |
| ^1B3g | 2 | 0.7641330 | 20.79312 | 167707.806 | 96.90 |
| ^1B3g | 3 | 1.3164690 | 35.82294 | 288931.547 | 94.75 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.6166361 | 16.77952 | 135335.971 | 99.17 |
| ^3B3g | 2 | 0.7551816 | 20.54954 | 165743.196 | 99.18 |
| ^3B3g | 3 | 1.3026199 | 35.44609 | 285892.025 | 98.52 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 1.1585085 | 31.52462 | 254263.220 | 96.00 |
| ^1Au | 2 | 1.1623171 | 31.62826 | 255099.105 | 97.20 |
| ^1Au | 3 | 1.4269173 | 38.82839 | 313172.136 | 0.02 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 1.1353437 | 30.89427 | 249179.148 | 99.18 |
| ^3Au | 2 | 1.1573487 | 31.49306 | 254008.678 | 98.69 |
| ^3Au | 3 | 1.3561961 | 36.90397 | 297650.626 | 2.46 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -103.5363521031
2 ^1Ag -103.4499605868
3 ^1Ag -103.3564653579
1 ^3Ag -103.6563479209
2 ^3Ag -103.4874071832
3 ^3Ag -103.4115493110
1 ^1B3u -103.6499782420
2 ^1B3u -103.6076074935
3 ^1B3u -102.9870392005
1 ^3B3u -103.7504063046
2 ^3B3u -103.6265789334
3 ^3B3u -103.0085989783
1 ^1B2u -103.6499782419
2 ^1B2u -103.6076074933
3 ^1B2u -102.9870392004
1 ^3B2u -103.7504063045
2 ^3B2u -103.6265789332
3 ^3B2u -103.0085989782
1 ^1B1g -103.1182408491
2 ^1B1g -103.1117542413
3 ^1B1g -102.9996594828
1 ^3B1g -103.1344321383
2 ^3B1g -103.1097057239
3 ^3B1g -103.0299903595
1 ^1B1u -103.5795709594
2 ^1B1u -103.4606413533
3 ^1B1u -103.3579258088
1 ^3B1u -103.6537203701
2 ^3B1u -103.4839366551
3 ^3B1u -103.4023508273
1 ^1B2g -103.7030423450
2 ^1B2g -103.6042082091
3 ^1B2g -103.0518722004
1 ^3B2g -103.7517051439
2 ^3B2g -103.6131596307
3 ^3B2g -103.0657212845
1 ^1B3g -103.7030423450
2 ^1B3g -103.6042082090
3 ^1B3g -103.0518722002
1 ^3B3g -103.7517051439
2 ^3B3g -103.6131596306
3 ^3B3g -103.0657212844
1 ^1Au -103.2098327210
2 ^1Au -103.2060241523
3 ^1Au -102.9414239481
1 ^3Au -103.2329974576
2 ^3Au -103.2109925028
3 ^3Au -103.0121451544
Total SCF energy: -104.1632716507
Total RSTAR energy: -104.3683412063
Total CC3 energy: -104.3716400218
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.8328999 | 22.66436 | 182800.407 | 96.10 |
| ^1Ag | 2 | 0.9185477 | 24.99496 | 201597.927 | 95.30 |
| ^1Ag | 3 | 1.0121253 | 27.54133 | 222135.830 | 95.49 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.7137147 | 19.42117 | 156642.273 | 99.49 |
| ^3Ag | 2 | 0.8818215 | 23.99558 | 193537.446 | 98.37 |
| ^3Ag | 3 | 0.9578486 | 26.06439 | 210223.461 | 98.53 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.7195597 | 19.58021 | 157925.089 | 96.36 |
| ^1B3u | 2 | 0.7620355 | 20.73604 | 167247.467 | 95.68 |
| ^1B3u | 3 | 1.3767372 | 37.46292 | 302158.879 | 79.54 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.6195898 | 16.85990 | 135984.241 | 99.30 |
| ^3B3u | 2 | 0.7431501 | 20.22214 | 163102.600 | 98.78 |
| ^3B3u | 3 | 1.3563159 | 36.90723 | 297676.931 | 96.88 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.7195597 | 19.58021 | 157925.089 | 96.36 |
| ^1B2u | 2 | 0.7620355 | 20.73604 | 167247.467 | 95.68 |
| ^1B2u | 3 | 1.3767372 | 37.46292 | 302158.879 | 79.54 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.6195898 | 16.85990 | 135984.241 | 99.30 |
| ^3B2u | 2 | 0.7431501 | 20.22214 | 163102.600 | 98.78 |
| ^3B2u | 3 | 1.3563159 | 36.90723 | 297676.931 | 96.88 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 1.2504297 | 34.02592 | 274437.602 | 95.65 |
| ^1B1g | 2 | 1.2570136 | 34.20508 | 275882.592 | 95.42 |
| ^1B1g | 3 | 1.2953703 | 35.24882 | 284300.915 | 0.53 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 1.2345847 | 33.59476 | 270960.027 | 98.67 |
| ^3B1g | 2 | 1.2588147 | 34.25409 | 276277.891 | 98.41 |
| ^3B1g | 3 | 1.2658988 | 34.44686 | 277832.677 | 1.36 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.7888916 | 21.46683 | 173141.682 | 94.72 |
| ^1B1u | 2 | 0.9081234 | 24.71129 | 199310.041 | 95.29 |
| ^1B1u | 3 | 1.0107624 | 27.50425 | 221836.714 | 95.08 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.7161210 | 19.48664 | 157170.383 | 99.32 |
| ^3B1u | 2 | 0.8853104 | 24.09052 | 194303.178 | 98.41 |
| ^3B1u | 3 | 0.9672005 | 26.31886 | 212275.964 | 98.92 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.6666670 | 18.14093 | 146316.489 | 95.88 |
| ^1B2g | 2 | 0.7651942 | 20.82199 | 167940.707 | 96.55 |
| ^1B2g | 3 | 1.3155311 | 35.79742 | 288725.690 | 93.15 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.6181905 | 16.82182 | 135677.120 | 99.05 |
| ^3B2g | 2 | 0.7562948 | 20.57983 | 165987.531 | 99.09 |
| ^3B2g | 3 | 1.3021590 | 35.43355 | 285790.870 | 97.93 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.6666670 | 18.14093 | 146316.489 | 95.88 |
| ^1B3g | 2 | 0.7651942 | 20.82199 | 167940.707 | 96.55 |
| ^1B3g | 3 | 1.3155311 | 35.79742 | 288725.690 | 93.15 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.6181905 | 16.82182 | 135677.120 | 99.05 |
| ^3B3g | 2 | 0.7562948 | 20.57983 | 165987.531 | 99.09 |
| ^3B3g | 3 | 1.3021590 | 35.43355 | 285790.870 | 97.93 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 1.1587422 | 31.53098 | 254314.516 | 94.99 |
| ^1Au | 2 | 1.1634973 | 31.66037 | 255358.141 | 96.69 |
| ^1Au | 3 | 1.3543218 | 36.85297 | 297239.280 | 0.03 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 1.1371946 | 30.94464 | 249585.371 | 99.02 |
| ^3Au | 2 | 1.1569786 | 31.48299 | 253927.443 | 98.26 |
| ^3Au | 3 | 1.2787101 | 34.79547 | 280644.434 | 1.83 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -103.5387400762
2 ^1Ag -103.4530922729
3 ^1Ag -103.3595147011
1 ^3Ag -103.6579253029
2 ^3Ag -103.4898185245
3 ^3Ag -103.4137914448
1 ^1B3u -103.6520803626
2 ^1B3u -103.6096044865
3 ^1B3u -102.9949028549
1 ^3B3u -103.7520502264
2 ^3B3u -103.6284898903
3 ^3B3u -103.0153241166
1 ^1B2u -103.6520803626
2 ^1B2u -103.6096044865
3 ^1B2u -102.9949028549
1 ^3B2u -103.7520502264
2 ^3B2u -103.6284898903
3 ^3B2u -103.0153241166
1 ^1B1g -103.1212102907
2 ^1B1g -103.1146264286
3 ^1B1g -103.0762697271
1 ^3B1g -103.1370552853
2 ^3B1g -103.1128253145
3 ^3B1g -103.1057411901
1 ^1B1u -103.5827484650
2 ^1B1u -103.4635166470
3 ^1B1u -103.3608775729
1 ^3B1u -103.6555190565
2 ^3B1u -103.4863295933
3 ^3B1u -103.4044395527
1 ^1B2g -103.7049730378
2 ^1B2g -103.6064458506
3 ^1B2g -103.0561089695
1 ^3B2g -103.7534495696
2 ^3B2g -103.6153451742
3 ^3B2g -103.0694809956
1 ^1B3g -103.7049730378
2 ^1B3g -103.6064458506
3 ^1B3g -103.0561089695
1 ^3B3g -103.7534495696
2 ^3B3g -103.6153451742
3 ^3B3g -103.0694809956
1 ^1Au -103.2128978183
2 ^1Au -103.2081427118
3 ^1Au -103.0173182014
1 ^3Au -103.2344453863
2 ^3Au -103.2146614496
3 ^3Au -103.0929298835
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 1054.140 200.900
Date and time (Linux) : Wed Oct 9 09:02:42 2019
Host name : nazare024.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 17 minutes 34 seconds
Total wall time used in DALTON: 3 minutes 21 seconds
Date and time (Linux) : Wed Oct 9 09:02:42 2019
Host name : nazare024.cluster
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