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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 08:25:51 2019
Host name : nazare078.cluster
* Work memory size : 6400000000 = 47.684 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/N2/DZ
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
*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 1.300
*******************************************************************
*********** 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 0.65000000 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 0.6500000000
N / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -0.6500000000
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: 0.687930 0.000000
Max interatomic separation is 0.6879 Angstrom ( 1.3000 Bohr)
between atoms 2 and 1, "N _2" and "N _1".
Min YX interatomic separation is 0.6879 Angstrom ( 1.3000 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 0.687930
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 3.313465 0.000000 1.000000 0.000000
IC 3.313465 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 152522.82 MHz ( 5.087614 cm-1)
@ Nuclear repulsion energy : 37.692307692308 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: 0.03 seconds
.----------------------------------.
| End of Integral Section (HERMIT) |
`----------------------------------'
.--------------------------------------------.
| Starting in Wave Function Section (SIRIUS) |
`--------------------------------------------'
NCCEXCI for singlet: 3 3 3 3 3 3 3 3
NCCEXCI for triplet: 3 3 3 3 3 3 3 3
*** Output from Huckel module :
Using EWMO model: F
Using EHT model: T
Number of Huckel orbitals each symmetry: 3 1 1 0 3 1 1 0
Huckel EHT eigenvalues for symmetry : 1
-15.939387 -1.439101 -0.315847
Huckel EHT eigenvalues for symmetry : 2
-0.744600
Huckel EHT eigenvalues for symmetry : 3
-0.744600
Huckel EHT eigenvalues for symmetry : 5
-15.733567 -0.770915 -0.078782
Huckel EHT eigenvalues for symmetry : 6
-0.272800
Huckel EHT eigenvalues for symmetry : 7
-0.272800
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Oct 9 08:25:51 2019
Host name : nazare078.cluster
Title lines from ".mol" input file:
N2/Scan
Dalton Run w/o symmetry
Print level on unit LUPRI = 2 is 0
Print level on unit LUW4 = 2 is 5
@ (Integral direct) CC calculation.
@ This is a combination run starting with
@ a restricted, closed shell Hartree-Fock calculation
Initial molecular orbitals are obtained according to
".MOSTART EHT " input option
Wave function specification
============================
For the specification of the Coupled Cluster: see later.
@ Wave function type --- CC ---
@ Number of closed shell electrons 14
@ Number of electrons in active shells 0
@ Total charge of the molecule 0
@ Spin multiplicity and 2 M_S 1 0
@ Total number of symmetries 8 (point group: D2h)
@ Reference state symmetry 1 (irrep name : Ag )
Orbital specifications
======================
@ Abelian symmetry species All | 1 2 3 4 5 6 7 8
@ | Ag B3u B2u B1g B1u B2g B3g Au
--- | --- --- --- --- --- --- --- ---
@ Total number of orbitals 30 | 8 3 3 1 8 3 3 1
@ Number of basis functions 30 | 8 3 3 1 8 3 3 1
** Automatic occupation of RHF orbitals **
-- Initial occupation of symmetries is determined from extended Huckel guess.
-- Initial occupation of symmetries is :
@ Occupied SCF orbitals 7 | 3 1 1 0 2 0 0 0
Maximum number of Fock iterations 0
Maximum number of DIIS iterations 60
Maximum number of QC-SCF iterations 60
Threshold for SCF convergence 1.00D-06
Changes of defaults for CC:
---------------------------
-Iterative triple excitations included
-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 -106.641068858 4.35D+00 -1.07D+02 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 1.961090
@ MULPOP N _1 -0.00; N _2 -0.00;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -107.440935462 9.40D-01 -8.00D-01 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 1.922829
@ MULPOP N _1 0.00; N _2 0.00;
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 3 -107.477628468 1.78D-01 -3.67D-02 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 1.934008
@ MULPOP N _1 0.00; N _2 0.00;
3 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 4 -107.480223663 2.72D-02 -2.60D-03 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 1.934400
@ MULPOP N _1 -0.00; N _2 -0.00;
-----------------------------------------------------------------------------
@ 5 -107.480298556 2.75D-03 -7.49D-05 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 1.934445
@ MULPOP N _1 0.00; N _2 0.00;
-----------------------------------------------------------------------------
@ 6 -107.480299404 2.80D-04 -8.48D-07 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 1.934449
@ MULPOP N _1 -0.00; N _2 -0.00;
-----------------------------------------------------------------------------
@ 7 -107.480299412 1.46D-05 -7.39D-09 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 1.934449
@ MULPOP N _1 -0.00; N _2 -0.00;
-----------------------------------------------------------------------------
@ 8 -107.480299412 7.32D-07 -1.37D-11 3 1 1 0 2 0 0 0
@ *** DIIS converged in 8 iterations !
@ Converged SCF energy, gradient: -107.480299411835 7.32D-07
- total time used in SIRFCK : 0.00 seconds
*** SCF orbital energy analysis ***
Only the 20 lowest virtual orbital energies printed in each symmetry.
Number of electrons : 14
Orbital occupations : 3 1 1 0 2 0 0 0
Sym Hartree-Fock orbital energies
1 Ag -15.70280997 -1.66937807 -0.64622683 0.71693870 0.87765268
1.68320194 2.94556581 3.84920891
2 B3u -0.88595184 0.70007234 2.47587013
3 B2u -0.88595184 0.70007234 2.47587013
4 B1g 1.68320194
5 B1u -15.59674818 -0.61745789 0.62618030 1.60172704 2.39433832
2.65458270 4.79856067 7.40120432
6 B2g 0.43147648 1.24273442 3.76438691
7 B3g 0.43147648 1.24273442 3.76438691
8 Au 2.65458270
E(LUMO) : 0.43147648 au (symmetry 6)
- E(HOMO) : -0.61745789 au (symmetry 5)
------------------------------------------
gap : 1.04893438 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.024 0.006
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep Ag in D2h )
@ Total charge of molecule: 0
@ Final HF energy: -107.480299411835
@ Nuclear repulsion: 37.692307692308
@ Electronic energy: -145.172607104142
@ Final gradient norm: 0.000000732022
Date and time (Linux) : Wed Oct 9 08:25:51 2019
Host name : nazare078.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 0.6988 -0.1329 0.0730 0.1060 -0.2649 0.0000 0.6504
2 N :s -0.0023 0.5296 0.3073 0.3852 -1.2211 0.0000 1.3781
3 N :s 0.0052 -0.1828 0.1825 -0.0113 1.8019 -0.0000 -1.3684
4 N :pz -0.0144 -0.4856 0.7410 -0.5127 -0.3498 0.0000 0.1740
5 N :pz 0.0058 0.2063 -0.1471 1.6818 0.0127 0.0000 0.9320
6 N :dxx -0.0024 -0.0064 0.0070 0.0046 -0.1176 -0.2885 0.4041
7 N :dyy -0.0024 -0.0064 0.0070 0.0046 -0.1176 0.2885 0.4041
8 N :dzz 0.0033 0.0465 -0.0478 -0.0325 -0.2571 -0.0000 -0.5113
Orbital 8
1 N :s 0.9259
2 N :s 4.1732
3 N :s -1.7426
4 N :pz 0.5798
5 N :pz 0.0416
6 N :dxx -0.3824
7 N :dyy -0.3824
8 N :dzz -1.0957
Molecular orbitals for symmetry species 2 (B3u)
------------------------------------------------
Orbital 1 2 3
1 N :px 0.7040 0.7123 0.6424
2 N :px -0.1945 -0.9417 -0.4318
3 N :dxz -0.0530 -0.0675 0.7240
Molecular orbitals for symmetry species 3 (B2u)
------------------------------------------------
Orbital 1 2 3
1 N :py 0.7040 0.7123 0.6424
2 N :py -0.1945 -0.9417 -0.4318
3 N :dyz -0.0530 -0.0675 0.7240
Molecular orbitals for symmetry species 4 (B1g)
------------------------------------------------
Orbital 1
1 N :dxy 0.5771
Molecular orbitals for symmetry species 5 (B1u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :s 0.7166 -0.0115 -0.0300 -0.5614 -0.0619 0.0000 -0.1670
2 N :s 0.0244 0.5345 0.2498 -2.0864 -0.6343 -0.0000 1.0999
3 N :s -0.0006 -0.0644 15.1254 20.7850 11.3758 0.0000 13.9014
4 N :pz -0.0122 0.3904 0.1436 -0.8965 0.2326 -0.0000 -0.2514
5 N :pz 0.0023 0.0446 -5.4252 -5.1965 -3.5120 -0.0000 -3.7526
6 N :dxx -0.0019 0.0055 -0.0327 -0.1006 -0.3242 -0.5007 -0.8311
7 N :dyy -0.0019 0.0055 -0.0327 -0.1006 -0.3242 0.5007 -0.8311
8 N :dzz 0.0002 0.0004 0.0221 -0.1065 0.3420 0.0000 -0.5695
Orbital 8
1 N :s 2.3310
2 N :s 7.8234
3 N :s -5.0949
4 N :pz -3.7885
5 N :pz 1.7732
6 N :dxx -0.3029
7 N :dyy -0.3029
8 N :dzz 0.5376
Molecular orbitals for symmetry species 6 (B2g)
------------------------------------------------
Orbital 1 2 3
1 N :px 0.4749 -0.9793 -2.1525
2 N :px 1.1770 1.9497 0.2179
3 N :dxz -0.0110 -0.3417 1.5579
Molecular orbitals for symmetry species 7 (B3g)
------------------------------------------------
Orbital 1 2 3
1 N :py 0.4749 -0.9793 -2.1525
2 N :py 1.1770 1.9497 0.2179
3 N :dyz -0.0110 -0.3417 1.5579
Molecular orbitals for symmetry species 8 (Au )
------------------------------------------------
Orbital 1
1 N :dxy 1.0014
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 08:25:51 2019
Host name : nazare078.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 *
* *
* *
*******************************************************************************
*******************************************************************************
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 31
Number of t2 amplitudes : 1964
Total number of amplitudes in ccsd : 1995
Iter. 1: Coupled cluster MP2 energy : -107.7064179293157338
Iter. 1: Coupled cluster CC2 energy : -107.7064089315962008
Iter. 2: Coupled cluster CC2 energy : -107.7070907837218385
Iter. 3: Coupled cluster CC2 energy : -107.7071220439602541
Iter. 4: Coupled cluster CC2 energy : -107.7071177719557511
Iter. 5: Coupled cluster CC2 energy : -107.7071179057955987
Iter. 6: Coupled cluster CC2 energy : -107.7071179693719643
Iter. 7: Coupled cluster CC2 energy : -107.7071179667608334
CC2 energy converged to within 0.10D-07 is -107.707117966761
Final 2-norm of the CC vector function: 6.63087182D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -107.4802994118
Total MP2 energy: -107.7064179293
Total CC2 energy: -107.7071179668
+--------------------------------------------+
! 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: 1995
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 26
Start vector guessed from diagonal
... selected element no. 11
Start vector guessed from diagonal
... selected element no. 12
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8936247370 24.3167660568
2 0.9747345881 26.5238773782
3 1.1015282545 29.9741085511
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -106.813493229807449
@@ 1 2 -106.732383378708818
@@ 1 3 -106.605589712270969
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 24.3168 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4435 %
Double Excitation Contribution : 2.5565 %
||T1||/||T2|| : 6.1739
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 11 | | -0.209916 |
| 5 5 | 1 2 | 26 | | 0.942355 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 2 3 | 26 11 | 336 | -0.043322 |
| 5 1 5 1 | 1 2 2 3 | 26 12 | 337 | -0.033678 |
| 5 5 5 5 | 1 1 2 2 | 26 26 | 351 | 0.047330 |
| 6 5 2 1 | 1 1 1 3 | 19 13 | 1067 | 0.050678 |
| 6 5 2 1 | 2 1 1 3 | 20 13 | 1086 | -0.036573 |
| 7 5 3 1 | 1 1 1 3 | 22 13 | 1127 | 0.050678 |
| 7 5 3 1 | 2 1 1 3 | 23 13 | 1149 | -0.036573 |
| 1 5 5 1 | 2 1 2 3 | 31 13 | 1361 | -0.038388 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9730
Printed all single excitations greater than 0.197427
Printed all double excitations greater than 0.031978
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.5239 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6429 %
Double Excitation Contribution : 3.3571 %
||T1||/||T2|| : 5.3654
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 11 | | 0.934950 |
| 5 5 | 1 2 | 26 | | 0.234933 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 12 11 | 77 | -0.040027 |
| 6 5 2 1 | 1 1 1 3 | 19 13 | 1067 | 0.041019 |
| 7 5 3 1 | 1 1 1 3 | 22 13 | 1127 | 0.041019 |
| 1 5 5 1 | 1 1 2 3 | 30 13 | 1331 | 0.040250 |
| 1 6 5 2 | 1 1 2 1 | 30 19 | 1337 | 0.063085 |
| 1 6 5 2 | 1 2 2 1 | 30 20 | 1338 | -0.041243 |
| 1 7 5 3 | 1 1 2 1 | 30 22 | 1340 | 0.063085 |
| 1 7 5 3 | 1 2 2 1 | 30 23 | 1341 | -0.041243 |
| 1 1 5 5 | 2 1 2 2 | 31 30 | 1378 | -0.045454 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9743
Printed all single excitations greater than 0.196614
Printed all double excitations greater than 0.036645
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.9741 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9749 %
Double Excitation Contribution : 3.0251 %
||T1||/||T2|| : 5.6619
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 12 | | 0.957070 |
+-----------------------------------------------------------------------------+
| 6 2 5 1 | 1 1 2 3 | 16 5 | 621 | 0.039795 |
| 7 3 5 1 | 1 1 2 3 | 16 5 | 792 | 0.039795 |
| 1 6 5 2 | 2 1 2 1 | 31 19 | 1367 | 0.055081 |
| 1 6 5 2 | 2 2 2 1 | 31 20 | 1368 | -0.039553 |
| 1 7 5 3 | 2 1 2 1 | 31 22 | 1370 | 0.055081 |
| 1 7 5 3 | 2 2 2 1 | 31 23 | 1371 | -0.039553 |
| 1 1 5 5 | 2 2 2 2 | 31 31 | 1379 | -0.043065 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9645
Printed all single excitations greater than 0.196952
Printed all double excitations greater than 0.034786
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3959
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 26
Start vector guessed from diagonal
... selected element no. 11
Start vector guessed from diagonal
... selected element no. 12
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7907446202 21.5172556725
2 0.9570850838 26.0436099364
3 1.0137784367 27.5863145438
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -106.916373346550500
@@ 1 2 -106.750032882980662
@@ 1 3 -106.693339530098214
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.5173 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5929 %
Double Excitation Contribution (+/-): 0.1178 % / 0.2893 %
||T1||/||T2|| : 15.6405
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 11 | | -0.470340 |
| 5 5 | 1 2 | 26 | | 0.852285 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 3 | 19 13 | (-) 1067 | 0.015440 |
| 7 5 3 1 | 1 1 1 3 | 22 13 | (-) 1127 | 0.015440 |
| 1 5 5 1 | 2 1 2 3 | 31 13 | (-) 1361 | -0.014476 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9738
Printed all single excitations greater than 0.199592
Printed all double excitations greater than 0.012761
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.0436 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7333 %
Double Excitation Contribution (+/-): 0.3904 % / 0.8762 %
||T1||/||T2|| : 8.8288
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 11 | | 0.879152 |
| 5 5 | 1 2 | 26 | | 0.443050 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 2 3 | 26 11 | (-) 336 | 0.028282 |
| 6 1 5 2 | 1 1 2 1 | 16 7 | (+) 623 | -0.022817 |
| 7 1 5 3 | 1 1 2 1 | 16 8 | (+) 795 | -0.022817 |
| 6 5 2 1 | 1 1 1 3 | 19 13 | (-) 1067 | 0.025548 |
| 7 5 3 1 | 1 1 1 3 | 22 13 | (-) 1127 | 0.025548 |
| 1 6 5 2 | 1 1 2 1 | 30 19 | (-) 1337 | -0.031528 |
| 1 7 5 3 | 1 1 2 1 | 30 22 | (-) 1340 | -0.031528 |
| 1 1 5 5 | 2 1 2 2 | 31 30 | (-) 1378 | -0.023428 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9874
Printed all single excitations greater than 0.198729
Printed all double excitations greater than 0.022509
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.5863 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0344 %
Double Excitation Contribution (+/-): 0.3304 % / 0.6352 %
||T1||/||T2|| : 10.1273
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 12 | | 0.904921 |
| 2 2 | 1 1 | 16 | | -0.235337 |
| 3 3 | 1 1 | 18 | | -0.235337 |
| 5 5 | 1 2 | 26 | | 0.227290 |
+-----------------------------------------------------------------------------+
| 1 5 5 1 | 2 1 2 3 | 31 13 | (-) 1361 | -0.020224 |
| 1 6 5 2 | 2 1 2 1 | 31 19 | (-) 1367 | -0.025915 |
| 1 7 5 3 | 2 1 2 1 | 31 22 | (-) 1370 | -0.025915 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9915
Printed all single excitations greater than 0.199032
Printed all double excitations greater than 0.019653
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1638
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 16
Start vector guessed from diagonal
... selected element no. 5
Start vector guessed from diagonal
... selected element no. 7
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6757855329 18.3890597785
2 0.9122042892 24.8223413918
3 1.2139686090 33.0337662372
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -107.031332433891151
@@ 2 2 -106.794913677546717
@@ 2 3 -106.493149357801300
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.3891 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2718 %
Double Excitation Contribution : 2.7282 %
||T1||/||T2|| : 5.9711
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 16 | | 0.977848 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.074449 |
| 6 5 1 1 | 1 6 2 2 | 4 12 | 944 | -0.040861 |
| 6 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.057171 |
| 6 5 1 1 | 1 6 3 2 | 7 12 | 947 | -0.039569 |
| 5 5 2 1 | 6 6 1 2 | 15 12 | 955 | -0.046365 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9851
Printed all single excitations greater than 0.197253
Printed all double excitations greater than 0.033034
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.8223 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4419 %
Double Excitation Contribution : 2.5581 %
||T1||/||T2|| : 6.1718
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 5 | | 0.981737 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 4 3 1 2 | 10 8 | 136 | -0.055328 |
| 6 1 1 5 | 3 4 1 2 | 3 33 | 1363 | -0.043748 |
| 5 1 2 5 | 2 3 1 2 | 11 32 | 1351 | 0.052672 |
| 5 1 2 5 | 3 3 1 2 | 12 32 | 1352 | -0.037310 |
| 5 1 2 5 | 5 3 1 2 | 14 32 | 1354 | 0.053405 |
| 5 1 2 5 | 6 3 1 2 | 15 32 | 1355 | -0.037511 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9885
Printed all single excitations greater than 0.197425
Printed all double excitations greater than 0.031988
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 33.0338 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4877 %
Double Excitation Contribution : 2.5123 %
||T1||/||T2|| : 6.2294
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 | 7 | | 0.983331 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 2 2 3 | 4 12 | 202 | 0.056501 |
| 2 1 1 1 | 2 2 3 3 | 6 12 | 204 | 0.046391 |
| 6 1 5 1 | 2 1 2 3 | 17 11 | 197 | -0.060229 |
| 6 1 5 1 | 2 2 1 3 | 14 12 | 212 | 0.054170 |
| 8 5 3 1 | 1 5 1 3 | 16 17 | 1056 | 0.033261 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9899
Printed all single excitations greater than 0.197472
Printed all double excitations greater than 0.031700
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3258
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 16
Start vector guessed from diagonal
... selected element no. 5
Start vector guessed from diagonal
... selected element no. 7
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5700217223 15.5110800928
2 0.8836868041 24.0463411471
3 1.1949545726 32.5163679889
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -107.137096244488973
@@ 2 2 -106.823431162681828
@@ 2 3 -106.512163394145858
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.5111 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3920 %
Double Excitation Contribution (+/-): 0.1545 % / 0.4536 %
||T1||/||T2|| : 12.7855
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 16 | | 0.982090 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.017516 |
| 6 5 1 1 | 1 6 2 2 | 4 12 | (-) 944 | 0.017739 |
| 6 5 1 1 | 3 6 2 2 | 6 12 | (+) 946 | 0.017708 |
| 6 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.025867 |
| 6 5 1 1 | 1 6 3 2 | 7 12 | (-) 947 | 0.018589 |
| 5 5 2 1 | 6 6 1 2 | 15 12 | (-) 955 | 0.020273 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9833
Printed all single excitations greater than 0.199391
Printed all double excitations greater than 0.015595
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.0463 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2542 %
Double Excitation Contribution (+/-): 0.2067 % / 0.5391 %
||T1||/||T2|| : 11.5366
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 5 | | 0.988343 |
+-----------------------------------------------------------------------------+
| 6 5 5 5 | 1 2 1 2 | 13 27 | (+) 481 | -0.018900 |
| 6 1 1 5 | 3 4 1 2 | 3 33 | (-) 1363 | 0.021182 |
| 5 1 2 5 | 2 3 1 2 | 11 32 | (-) 1351 | -0.026270 |
| 5 1 2 5 | 3 3 1 2 | 12 32 | (-) 1352 | 0.018062 |
| 5 1 2 5 | 5 3 1 2 | 14 32 | (-) 1354 | -0.026355 |
| 5 1 2 5 | 6 3 1 2 | 15 32 | (-) 1355 | 0.018345 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9898
Printed all single excitations greater than 0.199253
Printed all double excitations greater than 0.017271
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 32.5164 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3144 %
Double Excitation Contribution (+/-): 0.1588 % / 0.5268 %
||T1||/||T2|| : 12.0355
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 | 7 | | 0.987986 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 2 2 3 | 4 12 | (-) 202 | -0.024807 |
| 2 1 1 1 | 2 2 3 3 | 6 12 | (+) 204 | 0.019417 |
| 2 1 1 1 | 2 2 3 3 | 6 12 | (-) 204 | -0.023093 |
| 6 1 5 1 | 2 1 2 3 | 17 11 | (-) 197 | 0.022219 |
| 6 1 5 1 | 2 2 1 3 | 14 12 | (-) 212 | -0.026871 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9894
Printed all single excitations greater than 0.199313
Printed all double excitations greater than 0.016560
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1638
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 16
Start vector guessed from diagonal
... selected element no. 5
Start vector guessed from diagonal
... selected element no. 8
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6757855329 18.3890597785
2 0.9122042892 24.8223413918
3 1.2139686090 33.0337662372
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -107.031332433891137
@@ 3 2 -106.794913677546717
@@ 3 3 -106.493149357801300
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.3891 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2718 %
Double Excitation Contribution : 2.7282 %
||T1||/||T2|| : 5.9711
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 16 | | 0.977848 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.057171 |
| 7 5 1 1 | 1 6 2 2 | 4 12 | 944 | -0.039569 |
| 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.074449 |
| 7 5 1 1 | 1 6 3 2 | 7 12 | 947 | -0.040861 |
| 5 5 3 1 | 5 6 1 2 | 15 12 | 955 | -0.046365 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9851
Printed all single excitations greater than 0.197253
Printed all double excitations greater than 0.033034
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.8223 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4419 %
Double Excitation Contribution : 2.5581 %
||T1||/||T2|| : 6.1718
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 5 | | 0.981737 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 3 3 1 2 | 10 8 | 136 | -0.055328 |
| 7 1 1 5 | 3 4 1 2 | 3 33 | 1363 | -0.043748 |
| 5 1 3 5 | 1 3 1 2 | 11 32 | 1351 | 0.053405 |
| 5 1 3 5 | 2 3 1 2 | 12 32 | 1352 | -0.037511 |
| 5 1 3 5 | 4 3 1 2 | 14 32 | 1354 | 0.052672 |
| 5 1 3 5 | 5 3 1 2 | 15 32 | 1355 | -0.037310 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9885
Printed all single excitations greater than 0.197425
Printed all double excitations greater than 0.031988
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 33.0338 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4877 %
Double Excitation Contribution : 2.5123 %
||T1||/||T2|| : 6.2294
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 | 8 | | 0.983331 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 4 1 3 | 1 14 | 235 | 0.056501 |
| 1 1 3 1 | 5 3 1 3 | 12 13 | 228 | -0.060229 |
| 1 1 3 1 | 2 4 1 3 | 9 14 | 243 | 0.054170 |
| 7 1 5 1 | 2 3 2 3 | 17 13 | 233 | 0.046391 |
| 8 6 2 2 | 1 1 1 1 | 10 19 | 1090 | 0.033261 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9899
Printed all single excitations greater than 0.197472
Printed all double excitations greater than 0.031700
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3258
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 16
Start vector guessed from diagonal
... selected element no. 5
Start vector guessed from diagonal
... selected element no. 8
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5700217223 15.5110800928
2 0.8836868041 24.0463411471
3 1.1949545726 32.5163679889
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -107.137096244488959
@@ 3 2 -106.823431162681828
@@ 3 3 -106.512163394145858
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.5111 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3920 %
Double Excitation Contribution (+/-): 0.1545 % / 0.4536 %
||T1||/||T2|| : 12.7855
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 16 | | 0.982090 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.025867 |
| 7 5 1 1 | 1 6 2 2 | 4 12 | (-) 944 | 0.018589 |
| 7 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.017516 |
| 7 5 1 1 | 1 6 3 2 | 7 12 | (-) 947 | 0.017739 |
| 5 5 3 1 | 5 6 1 2 | 15 12 | (-) 955 | 0.020273 |
| 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | -0.017708 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9833
Printed all single excitations greater than 0.199391
Printed all double excitations greater than 0.015595
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.0463 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2542 %
Double Excitation Contribution (+/-): 0.2067 % / 0.5391 %
||T1||/||T2|| : 11.5366
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 5 | | 0.988343 |
+-----------------------------------------------------------------------------+
| 7 5 5 5 | 3 2 1 2 | 15 27 | (+) 483 | -0.018900 |
| 7 1 1 5 | 3 4 1 2 | 3 33 | (-) 1363 | 0.021182 |
| 5 1 3 5 | 1 3 1 2 | 11 32 | (-) 1351 | -0.026355 |
| 5 1 3 5 | 2 3 1 2 | 12 32 | (-) 1352 | 0.018345 |
| 5 1 3 5 | 4 3 1 2 | 14 32 | (-) 1354 | -0.026270 |
| 5 1 3 5 | 5 3 1 2 | 15 32 | (-) 1355 | 0.018062 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9898
Printed all single excitations greater than 0.199253
Printed all double excitations greater than 0.017271
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 32.5164 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3144 %
Double Excitation Contribution (+/-): 0.1588 % / 0.5268 %
||T1||/||T2|| : 12.0355
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 | 8 | | 0.987986 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 4 1 3 | 1 14 | (-) 235 | -0.024807 |
| 1 1 3 1 | 5 3 1 3 | 12 13 | (-) 228 | 0.022219 |
| 1 1 3 1 | 2 4 1 3 | 9 14 | (-) 243 | -0.026871 |
| 7 1 5 1 | 2 3 2 3 | 17 13 | (-) 233 | -0.023093 |
| 2 1 3 2 | 2 5 1 1 | 7 11 | (+) 655 | -0.019417 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9894
Printed all single excitations greater than 0.199313
Printed all double excitations greater than 0.016560
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1386
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 6
Start vector guessed from diagonal
... selected element no. 4
Start vector guessed from diagonal
... selected element no.295
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.1449770333 31.1564099638
2 1.1500399800 31.2941797529
3 1.7834737479 48.5307893829
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.562140933495272
@@ 4 2 -106.557077986749718
@@ 4 3 -105.923644218846832
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 31.1564 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0925 %
Double Excitation Contribution : 1.9075 %
||T1||/||T2|| : 7.1711
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 | 6 | | 0.700319 |
| 3 2 | 1 1 | 4 | | 0.700319 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 3 1 3 | 1 13 | 433 | 0.034380 |
| 4 1 1 1 | 1 3 3 3 | 3 13 | 435 | 0.031306 |
| 8 3 5 3 | 1 2 2 1 | 9 19 | 495 | 0.031306 |
| 4 5 1 5 | 1 1 2 1 | 2 20 | 497 | 0.034380 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9926
Printed all single excitations greater than 0.198083
Printed all double excitations greater than 0.027622
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 31.2942 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1855 %
Double Excitation Contribution : 1.8145 %
||T1||/||T2|| : 7.3560
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 | 6 | | -0.700660 |
| 3 2 | 1 1 | 4 | | 0.700660 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 3 1 3 | 1 13 | 433 | 0.029556 |
| 4 1 1 1 | 1 3 3 3 | 3 13 | 435 | 0.029556 |
| 8 3 5 3 | 1 2 2 1 | 9 19 | 495 | -0.029556 |
| 4 5 1 5 | 1 1 2 1 | 2 20 | 497 | -0.029556 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9926
Printed all single excitations greater than 0.198177
Printed all double excitations greater than 0.026941
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 48.5308 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6924 %
Double Excitation Contribution : 3.3076 %
||T1||/||T2|| : 5.4068
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 3 | 3 | | 0.980721 |
+-----------------------------------------------------------------------------+
| 7 6 1 1 | 1 1 3 3 | 7 7 | 730 | -0.105406 |
| 6 1 3 5 | 1 4 1 2 | 7 33 | 1362 | 0.049958 |
| 6 1 3 5 | 2 5 1 2 | 8 34 | 1374 | -0.040650 |
| 4 1 5 5 | 1 4 1 2 | 10 33 | 1365 | 0.049958 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9897
Printed all single excitations greater than 0.196665
Printed all double excitations greater than 0.036374
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2763
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 6
Start vector guessed from diagonal
... selected element no. 4
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.1230190450 30.5589027090
2 1.1514738525 31.3331974091
3 1.7666252922 48.0723195805
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.584098921744385
@@ 4 2 -106.555644114222517
@@ 4 3 -105.940492674583453
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 30.5589 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4793 %
Double Excitation Contribution (+/-): 0.1216 % / 0.3991 %
||T1||/||T2|| : 13.8226
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 | 6 | | 0.705186 |
| 3 2 | 1 1 | 4 | | 0.705186 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 2 | 4 3 | (-) 40 | 0.004068 |
| 3 2 1 1 | 1 1 3 2 | 5 3 | (-) 41 | 0.003529 |
| 3 2 1 1 | 2 1 3 2 | 6 3 | (-) 42 | -0.003965 |
| 3 2 1 1 | 1 2 2 2 | 3 4 | (-) 57 | -0.004068 |
| 3 2 1 1 | 1 1 2 3 | 3 5 | (-) 75 | -0.003529 |
| 3 2 1 1 | 2 1 2 3 | 4 5 | (+) 76 | -0.003569 |
| 3 2 1 1 | 2 1 3 3 | 6 5 | (-) 78 | -0.003022 |
| 3 2 1 1 | 1 2 2 3 | 3 6 | (+) 93 | 0.003569 |
| 3 2 1 1 | 1 2 2 3 | 3 6 | (-) 93 | 0.003965 |
| 3 2 1 1 | 1 2 3 3 | 5 6 | (-) 95 | 0.003022 |
| 4 2 2 1 | 1 1 1 3 | 7 5 | (-) 79 | 0.003807 |
| 1 2 3 1 | 2 1 1 2 | 9 3 | (-) 45 | 0.007848 |
| 1 2 3 1 | 5 1 1 2 | 12 3 | (+) 48 | 0.005680 |
| 1 2 3 1 | 5 1 1 2 | 12 3 | (-) 48 | -0.009655 |
| 1 2 3 1 | 1 1 1 3 | 8 5 | (-) 80 | -0.005436 |
| 1 2 3 1 | 5 1 1 3 | 12 5 | (-) 84 | -0.003644 |
| 7 2 5 1 | 1 1 2 2 | 16 3 | (+) 52 | 0.006037 |
| 7 2 5 1 | 1 1 2 2 | 16 3 | (-) 52 | -0.009034 |
| 7 2 5 1 | 2 1 2 2 | 17 3 | (-) 53 | 0.005311 |
| 7 2 5 1 | 1 1 2 3 | 16 5 | (-) 88 | -0.009383 |
| 7 2 5 1 | 2 1 2 3 | 17 5 | (-) 89 | 0.003892 |
| 3 1 1 2 | 1 1 2 1 | 3 7 | (+) 111 | 0.005680 |
| 3 1 1 2 | 1 1 2 1 | 3 7 | (-) 111 | 0.009655 |
| 3 1 1 2 | 1 1 3 1 | 5 7 | (-) 113 | 0.003644 |
| 3 1 1 2 | 1 2 3 1 | 5 8 | (-) 131 | -0.003807 |
| 3 1 1 2 | 1 3 3 1 | 5 9 | (-) 149 | 0.005436 |
| 3 1 1 2 | 1 4 2 1 | 3 10 | (-) 165 | 0.007848 |
| 1 1 3 2 | 1 1 1 1 | 8 7 | (-) 116 | 0.004380 |
| 1 1 3 2 | 2 3 1 1 | 9 9 | (-) 153 | 0.006295 |
| 1 1 3 2 | 5 3 1 1 | 12 9 | (-) 156 | -0.004380 |
| 1 1 3 2 | 1 4 1 1 | 8 10 | (+) 170 | 0.008741 |
| 1 1 3 2 | 1 4 1 1 | 8 10 | (-) 170 | 0.006295 |
| 7 1 5 2 | 1 2 2 1 | 16 8 | (+) 142 | -0.004456 |
| 7 1 5 2 | 1 3 2 1 | 16 9 | (+) 160 | 0.008573 |
| 7 1 5 2 | 1 3 2 1 | 16 9 | (-) 160 | -0.009993 |
| 3 6 1 5 | 1 1 2 2 | 3 16 | (+) 273 | 0.006037 |
| 3 6 1 5 | 1 1 2 2 | 3 16 | (-) 273 | 0.009034 |
| 3 6 1 5 | 1 1 3 2 | 5 16 | (-) 275 | 0.009383 |
| 3 6 1 5 | 1 2 2 2 | 3 17 | (-) 291 | -0.005311 |
| 3 6 1 5 | 1 2 3 2 | 5 17 | (-) 293 | -0.003892 |
| 4 6 2 5 | 1 1 1 2 | 7 16 | (+) 277 | -0.004456 |
| 1 6 3 5 | 1 1 1 2 | 8 16 | (+) 278 | 0.008573 |
| 1 6 3 5 | 1 1 1 2 | 8 16 | (-) 278 | 0.009993 |
| 4 1 1 1 | 1 2 1 3 | 1 12 | (+) 424 | -0.003595 |
| 4 1 1 1 | 1 2 1 3 | 1 12 | (-) 424 | 0.004612 |
| 4 1 1 1 | 1 2 2 3 | 2 12 | (+) 425 | 0.004251 |
| 4 1 1 1 | 1 2 2 3 | 2 12 | (-) 425 | 0.005450 |
| 4 1 1 1 | 1 2 3 3 | 3 12 | (+) 426 | -0.004355 |
| 4 1 1 1 | 1 3 1 3 | 1 13 | (-) 433 | -0.013765 |
| 4 1 1 1 | 1 3 2 3 | 2 13 | (-) 434 | 0.003265 |
| 4 1 1 1 | 1 3 3 3 | 3 13 | (-) 435 | -0.012232 |
| 4 1 1 1 | 1 4 2 3 | 2 14 | (+) 443 | 0.008063 |
| 4 1 1 1 | 1 4 2 3 | 2 14 | (-) 443 | -0.011565 |
| 4 1 1 1 | 1 4 3 3 | 3 14 | (+) 444 | -0.005023 |
| 4 1 1 1 | 1 4 3 3 | 3 14 | (-) 444 | 0.006722 |
| 3 1 2 1 | 2 2 1 3 | 5 12 | (+) 428 | -0.009417 |
| 3 1 2 1 | 2 2 1 3 | 5 12 | (-) 428 | 0.010816 |
| 3 1 2 1 | 1 4 1 3 | 4 14 | (-) 445 | 0.003360 |
| 3 1 2 1 | 2 4 1 3 | 5 14 | (-) 446 | 0.003679 |
| 2 1 3 1 | 1 2 1 3 | 6 12 | (+) 429 | -0.002977 |
| 2 1 3 1 | 1 2 1 3 | 6 12 | (-) 429 | 0.008263 |
| 8 1 5 1 | 1 1 2 3 | 9 11 | (+) 423 | 0.005462 |
| 8 1 5 1 | 1 2 1 3 | 8 12 | (-) 431 | -0.003298 |
| 4 3 1 3 | 1 2 1 1 | 1 19 | (+) 487 | -0.004251 |
| 4 3 1 3 | 1 2 1 1 | 1 19 | (-) 487 | -0.005450 |
| 4 3 1 3 | 1 2 2 1 | 2 19 | (+) 488 | -0.004355 |
| 3 3 2 3 | 1 2 1 1 | 4 19 | (+) 490 | -0.009417 |
| 3 3 2 3 | 1 2 1 1 | 4 19 | (-) 490 | 0.010816 |
| 3 3 2 3 | 2 2 1 1 | 5 19 | (+) 491 | -0.002977 |
| 3 3 2 3 | 2 2 1 1 | 5 19 | (-) 491 | 0.008263 |
| 2 3 3 3 | 2 2 1 1 | 7 19 | (-) 493 | -0.003298 |
| 8 3 5 3 | 1 1 1 1 | 8 18 | (+) 485 | 0.005462 |
| 8 3 5 3 | 1 1 2 1 | 9 18 | (+) 486 | -0.003595 |
| 8 3 5 3 | 1 1 2 1 | 9 18 | (-) 486 | 0.004612 |
| 8 3 5 3 | 1 2 2 1 | 9 19 | (-) 495 | -0.012232 |
| 4 5 1 5 | 1 1 2 1 | 2 20 | (-) 497 | -0.013765 |
| 4 5 1 5 | 1 1 3 1 | 3 20 | (-) 498 | 0.003265 |
| 4 5 1 5 | 1 2 1 1 | 1 21 | (+) 505 | 0.008063 |
| 4 5 1 5 | 1 2 1 1 | 1 21 | (-) 505 | -0.011565 |
| 4 5 1 5 | 1 2 2 1 | 2 21 | (+) 506 | -0.005023 |
| 4 5 1 5 | 1 2 2 1 | 2 21 | (-) 506 | 0.006722 |
| 4 5 1 5 | 1 2 3 1 | 3 21 | (-) 507 | 0.003360 |
| 3 5 2 5 | 1 2 1 1 | 4 21 | (-) 508 | -0.003679 |
| 5 6 3 1 | 1 1 1 3 | 11 7 | (-) 734 | 0.003381 |
| 3 6 5 1 | 1 1 2 2 | 19 4 | (-) 682 | 0.002998 |
| 3 6 5 1 | 1 1 2 3 | 19 7 | (-) 742 | 0.008350 |
| 3 6 5 1 | 1 2 2 3 | 19 8 | (-) 762 | -0.003878 |
| 7 5 1 2 | 1 3 3 1 | 7 12 | (-) 830 | -0.003381 |
| 3 5 5 2 | 1 1 2 1 | 19 10 | (-) 802 | 0.003234 |
| 7 2 1 5 | 1 1 2 2 | 4 19 | (-) 967 | -0.002998 |
| 7 2 1 5 | 1 1 3 2 | 7 19 | (-) 970 | -0.008350 |
| 7 2 1 5 | 2 1 3 2 | 8 19 | (-) 971 | 0.003878 |
| 5 2 3 5 | 6 1 1 2 | 16 19 | (-) 979 | -0.003234 |
| 3 2 5 5 | 2 1 2 2 | 20 19 | (-) 983 | -0.003836 |
| 3 2 5 5 | 1 2 2 2 | 19 20 | (-) 1002 | 0.003836 |
| 8 5 1 1 | 1 6 3 2 | 3 12 | (-) 1127 | -0.003501 |
| 8 5 1 1 | 1 3 1 3 | 1 15 | (-) 1158 | -0.005955 |
| 8 5 1 1 | 1 3 2 3 | 2 15 | (-) 1159 | 0.004577 |
| 8 5 1 1 | 1 4 2 3 | 2 16 | (-) 1170 | 0.003395 |
| 7 5 2 1 | 1 6 1 2 | 4 12 | (+) 1128 | -0.006257 |
| 7 5 2 1 | 1 3 1 3 | 4 15 | (-) 1161 | -0.007533 |
| 7 5 2 1 | 2 3 1 3 | 5 15 | (-) 1162 | 0.005703 |
| 7 5 2 1 | 3 6 1 3 | 6 18 | (-) 1196 | 0.003160 |
| 4 5 5 1 | 1 6 2 2 | 11 12 | (-) 1135 | -0.004033 |
| 8 6 1 2 | 1 3 3 1 | 3 21 | (-) 1226 | -0.003501 |
| 8 7 1 3 | 1 1 3 1 | 3 22 | (-) 1237 | -0.004033 |
| 7 7 2 3 | 1 3 1 1 | 4 24 | (+) 1260 | 0.006257 |
| 7 7 2 3 | 1 3 1 1 | 4 24 | (-) 1260 | -0.007533 |
| 7 7 2 3 | 2 3 1 1 | 5 24 | (-) 1261 | 0.005703 |
| 6 7 3 3 | 1 3 1 1 | 7 24 | (-) 1263 | -0.005955 |
| 6 7 3 3 | 2 3 1 1 | 8 24 | (-) 1264 | 0.004577 |
| 7 1 2 5 | 2 1 1 1 | 5 25 | (-) 1272 | 0.003395 |
| 7 1 2 5 | 3 3 1 1 | 6 27 | (-) 1295 | 0.003160 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9996
Printed all single excitations greater than 0.199479
Printed all double excitations greater than 0.002886
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 31.3332 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4231 %
Double Excitation Contribution (+/-): 0.1237 % / 0.4532 %
||T1||/||T2|| : 13.1279
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 | 6 | | -0.705062 |
| 3 2 | 1 1 | 4 | | 0.705062 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 3 1 3 | 1 13 | (-) 433 | -0.016434 |
| 4 5 1 5 | 1 1 2 1 | 2 20 | (-) 497 | 0.016434 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9974
Printed all single excitations greater than 0.199422
Printed all double excitations greater than 0.015191
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 48.0723 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3597 %
Double Excitation Contribution (+/-): 0.1678 % / 0.4725 %
||T1||/||T2|| : 12.4572
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 3 | 3 | | 0.992964 |
+-----------------------------------------------------------------------------+
| 7 1 5 2 | 1 1 2 1 | 16 7 | (+) 124 | -0.016958 |
| 1 6 3 5 | 5 1 1 2 | 12 16 | (+) 282 | -0.016958 |
| 6 1 3 5 | 1 4 1 2 | 7 33 | (-) 1362 | -0.024453 |
| 6 1 3 5 | 2 4 1 2 | 8 33 | (-) 1363 | 0.017556 |
| 6 1 3 5 | 2 5 1 2 | 8 34 | (-) 1374 | 0.020181 |
| 4 1 5 5 | 1 4 1 2 | 10 33 | (-) 1365 | -0.024453 |
| 4 1 5 5 | 1 4 2 2 | 11 33 | (-) 1366 | 0.017556 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9944
Printed all single excitations greater than 0.199359
Printed all double excitations greater than 0.016004
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1907
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 13
Start vector guessed from diagonal
... selected element no. 19
Start vector guessed from diagonal
... selected element no. 22
SYMMETRY CLASS NR. 5
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8660891820 23.5674854920
2 0.8685069205 23.6332755026
3 0.9609167061 26.1478736837
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -106.841028784741795
@@ 5 2 -106.838611046267232
@@ 5 3 -106.746201260650679
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.5675 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0562 %
Double Excitation Contribution : 1.9438 %
||T1||/||T2|| : 7.1025
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 19 | | 0.692275 |
| 7 3 | 1 1 | 22 | | -0.692275 |
+-----------------------------------------------------------------------------+
| 1 2 5 2 | 1 2 2 1 | 30 17 | 574 | 0.032934 |
| 7 5 3 5 | 2 1 1 1 | 23 20 | 669 | -0.032934 |
| 6 1 1 2 | 1 1 2 1 | 4 7 | 1178 | 0.035399 |
| 7 4 1 2 | 1 1 2 1 | 4 7 | 1538 | -0.035399 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9814
Printed all single excitations greater than 0.198047
Printed all double excitations greater than 0.027884
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.6333 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2741 %
Double Excitation Contribution : 2.7259 %
||T1||/||T2|| : 5.9737
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 2 | 30 | | -0.330719 |
| 5 1 | 1 3 | 13 | | 0.901245 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 3 2 2 3 | 9 12 | 383 | -0.056978 |
| 5 1 1 1 | 2 2 3 3 | 14 12 | 388 | 0.033214 |
| 5 1 1 1 | 4 2 3 3 | 16 12 | 390 | 0.033214 |
| 7 1 3 1 | 3 2 1 3 | 24 12 | 398 | 0.069074 |
| 5 3 1 3 | 6 1 1 1 | 6 18 | 584 | 0.037728 |
| 5 3 1 3 | 3 2 1 1 | 3 19 | 615 | -0.033689 |
| 5 5 1 5 | 4 4 1 2 | 4 29 | 956 | -0.038464 |
| 1 5 5 5 | 2 1 2 1 | 31 20 | 677 | 0.037728 |
| 1 5 5 5 | 4 2 1 1 | 28 21 | 708 | -0.033689 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9687
Printed all single excitations greater than 0.197255
Printed all double excitations greater than 0.033020
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.1479 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0743 %
Double Excitation Contribution : 2.9257 %
||T1||/||T2|| : 5.7602
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 2 | 30 | | 0.795440 |
| 1 5 | 2 2 | 31 | | -0.260764 |
| 6 2 | 1 1 | 19 | | -0.349320 |
| 7 3 | 1 1 | 22 | | -0.349320 |
+-----------------------------------------------------------------------------+
| 1 2 5 2 | 1 2 1 1 | 25 17 | 569 | 0.064578 |
| 5 5 1 5 | 4 1 3 1 | 16 20 | 662 | 0.064578 |
| 5 5 1 5 | 1 3 2 2 | 7 28 | 925 | 0.051971 |
| 7 5 3 5 | 2 3 1 2 | 23 28 | 941 | -0.040176 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9785
Printed all single excitations greater than 0.197053
Printed all double excitations greater than 0.034209
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3780
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 13
Start vector guessed from diagonal
... selected element no. 19
Start vector guessed from diagonal
... selected element no. 22
SYMMETRY CLASS NR. 5
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7767069500 21.1352712361
2 0.8063050490 21.9406764785
3 0.8249101260 22.4469463759
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -106.930411016719290
@@ 5 2 -106.900812917770565
@@ 5 3 -106.882207840809500
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.1353 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6040 %
Double Excitation Contribution (+/-): 0.1214 % / 0.2747 %
||T1||/||T2|| : 15.8589
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 2 | 30 | | -0.293142 |
| 5 1 | 1 3 | 13 | | 0.474530 |
| 6 2 | 1 1 | 19 | | 0.555249 |
| 7 3 | 1 1 | 22 | | 0.555249 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 4 2 2 2 | 10 7 | (+) 214 | 0.002552 |
| 5 1 1 1 | 4 2 1 3 | 4 12 | (-) 378 | -0.002537 |
| 5 1 1 1 | 5 2 1 3 | 5 12 | (+) 379 | -0.002981 |
| 5 1 1 1 | 3 2 2 3 | 9 12 | (-) 383 | 0.005223 |
| 5 1 1 1 | 4 2 2 3 | 10 12 | (-) 384 | 0.007733 |
| 5 1 1 1 | 2 2 3 3 | 14 12 | (-) 388 | -0.009305 |
| 5 1 1 1 | 4 2 3 3 | 16 12 | (-) 390 | -0.009305 |
| 5 1 1 1 | 6 3 1 3 | 6 13 | (-) 414 | 0.003208 |
| 6 1 2 1 | 3 3 1 3 | 21 13 | (-) 429 | -0.006123 |
| 7 1 3 1 | 3 2 1 3 | 24 12 | (-) 398 | -0.005763 |
| 1 1 5 1 | 3 1 1 2 | 27 6 | (-) 197 | -0.002864 |
| 1 1 5 1 | 1 2 1 3 | 25 12 | (-) 399 | 0.006305 |
| 1 1 5 1 | 2 2 1 3 | 26 12 | (+) 400 | -0.004073 |
| 6 2 2 2 | 2 2 1 1 | 20 17 | (+) 564 | 0.002907 |
| 6 2 2 2 | 2 2 1 1 | 20 17 | (-) 564 | -0.003750 |
| 7 2 3 2 | 1 2 1 1 | 22 17 | (+) 566 | 0.003933 |
| 7 2 3 2 | 2 2 1 1 | 23 17 | (+) 567 | -0.003056 |
| 1 2 5 2 | 1 2 1 1 | 25 17 | (+) 569 | -0.005735 |
| 1 2 5 2 | 1 2 1 1 | 25 17 | (-) 569 | 0.007055 |
| 1 2 5 2 | 2 2 1 1 | 26 17 | (-) 570 | 0.003034 |
| 1 2 5 2 | 4 2 1 1 | 28 17 | (+) 572 | 0.003154 |
| 1 2 5 2 | 4 2 1 1 | 28 17 | (-) 572 | -0.003011 |
| 1 2 5 2 | 5 2 1 1 | 29 17 | (-) 573 | -0.002536 |
| 1 2 5 2 | 1 2 2 1 | 30 17 | (-) 574 | -0.010306 |
| 1 2 5 2 | 3 2 2 1 | 32 17 | (-) 576 | -0.008489 |
| 5 3 1 3 | 1 1 2 1 | 7 18 | (-) 585 | 0.004777 |
| 5 3 1 3 | 2 1 2 1 | 8 18 | (-) 586 | 0.003358 |
| 5 3 1 3 | 3 2 1 1 | 3 19 | (-) 615 | -0.011146 |
| 7 3 3 3 | 1 1 1 1 | 22 18 | (-) 600 | 0.005744 |
| 7 3 3 3 | 2 1 1 1 | 23 18 | (+) 601 | -0.003657 |
| 7 3 3 3 | 2 1 1 1 | 23 18 | (-) 601 | 0.003981 |
| 1 3 5 3 | 4 1 1 1 | 28 18 | (-) 606 | 0.002978 |
| 1 3 5 3 | 1 1 2 1 | 30 18 | (-) 608 | 0.002792 |
| 5 5 1 5 | 5 1 2 1 | 11 20 | (+) 657 | 0.002907 |
| 5 5 1 5 | 5 1 2 1 | 11 20 | (-) 657 | -0.003750 |
| 5 5 1 5 | 1 1 3 1 | 13 20 | (+) 659 | -0.003933 |
| 5 5 1 5 | 2 1 3 1 | 14 20 | (+) 660 | -0.003056 |
| 5 5 1 5 | 4 1 3 1 | 16 20 | (+) 662 | -0.005735 |
| 5 5 1 5 | 4 1 3 1 | 16 20 | (-) 662 | 0.007055 |
| 5 5 1 5 | 5 1 3 1 | 17 20 | (-) 663 | 0.003034 |
| 5 5 1 5 | 1 2 3 1 | 13 21 | (-) 693 | 0.005744 |
| 5 5 1 5 | 2 2 3 1 | 14 21 | (+) 694 | -0.003657 |
| 5 5 1 5 | 2 2 3 1 | 14 21 | (-) 694 | 0.003981 |
| 5 5 1 5 | 6 2 3 1 | 18 21 | (+) 698 | 0.004768 |
| 5 5 1 5 | 1 3 2 2 | 7 28 | (-) 925 | 0.003230 |
| 5 5 1 5 | 2 3 2 2 | 8 28 | (-) 926 | -0.003016 |
| 5 5 1 5 | 4 4 1 2 | 4 29 | (-) 956 | -0.006863 |
| 6 5 2 5 | 1 1 1 1 | 19 20 | (+) 665 | 0.003154 |
| 6 5 2 5 | 1 1 1 1 | 19 20 | (-) 665 | -0.003011 |
| 6 5 2 5 | 2 1 1 1 | 20 20 | (-) 666 | -0.002536 |
| 6 5 2 5 | 3 1 1 1 | 21 20 | (+) 667 | 0.007548 |
| 6 5 2 5 | 3 1 1 1 | 21 20 | (-) 667 | -0.008489 |
| 6 5 2 5 | 1 2 1 1 | 19 21 | (+) 699 | 0.003674 |
| 6 5 2 5 | 1 2 1 1 | 19 21 | (-) 699 | 0.002792 |
| 6 5 2 5 | 3 2 1 1 | 21 21 | (-) 701 | 0.002978 |
| 7 5 3 5 | 1 1 1 1 | 22 20 | (+) 668 | -0.005451 |
| 7 5 3 5 | 2 1 1 1 | 23 20 | (-) 669 | -0.010306 |
| 7 5 3 5 | 2 3 1 2 | 23 28 | (-) 941 | 0.002569 |
| 1 5 5 5 | 3 1 2 1 | 32 20 | (-) 678 | 0.004777 |
| 1 5 5 5 | 4 1 2 1 | 33 20 | (-) 679 | 0.003358 |
| 1 5 5 5 | 4 2 1 1 | 28 21 | (-) 708 | -0.011146 |
| 1 5 5 5 | 3 2 1 2 | 27 27 | (-) 911 | -0.003791 |
| 1 5 5 5 | 2 2 2 2 | 31 27 | (-) 915 | 0.004868 |
| 1 5 5 5 | 4 2 2 2 | 33 27 | (-) 917 | 0.004868 |
| 1 5 5 5 | 5 3 1 2 | 29 28 | (-) 947 | 0.003545 |
| 1 5 5 5 | 2 3 2 2 | 31 28 | (-) 949 | 0.003545 |
| 6 2 1 1 | 3 2 1 2 | 3 4 | (-) 1117 | 0.007790 |
| 6 2 1 1 | 3 2 2 2 | 6 4 | (-) 1120 | -0.007790 |
| 5 2 2 1 | 1 2 1 2 | 10 4 | (-) 1124 | -0.004461 |
| 5 2 2 1 | 2 2 1 2 | 11 4 | (-) 1125 | 0.004107 |
| 5 2 2 1 | 5 2 1 3 | 14 6 | (-) 1168 | -0.002522 |
| 2 2 5 1 | 1 1 1 2 | 17 3 | (-) 1111 | -0.003764 |
| 2 2 5 1 | 2 1 1 2 | 18 3 | (-) 1112 | 0.003116 |
| 2 2 5 1 | 1 1 2 2 | 19 3 | (-) 1113 | 0.002862 |
| 2 2 5 1 | 2 1 2 2 | 20 3 | (-) 1114 | -0.003259 |
| 2 2 5 1 | 1 2 1 3 | 17 6 | (-) 1171 | 0.003571 |
| 2 2 5 1 | 2 2 2 3 | 20 6 | (-) 1174 | -0.003571 |
| 6 1 1 2 | 2 2 1 1 | 2 8 | (-) 1196 | -0.005108 |
| 6 1 1 2 | 1 3 3 1 | 7 9 | (+) 1221 | -0.007159 |
| 6 1 1 2 | 3 4 2 1 | 6 10 | (+) 1240 | -0.002634 |
| 6 1 1 2 | 1 5 2 1 | 4 11 | (+) 1258 | 0.003281 |
| 5 1 2 2 | 5 5 1 1 | 14 11 | (+) 1268 | 0.003271 |
| 5 1 2 2 | 5 5 1 1 | 14 11 | (-) 1268 | -0.003546 |
| 2 1 5 2 | 2 3 1 1 | 18 9 | (+) 1232 | -0.009944 |
| 2 1 5 2 | 1 4 1 1 | 17 10 | (+) 1251 | 0.004311 |
| 5 4 2 3 | 3 1 1 1 | 12 12 | (-) 1286 | -0.005749 |
| 6 6 1 5 | 3 3 2 1 | 6 15 | (-) 1340 | 0.005749 |
| 5 6 2 5 | 1 3 1 2 | 10 18 | (+) 1404 | -0.003105 |
| 2 6 5 5 | 1 2 2 1 | 19 14 | (+) 1333 | 0.005750 |
| 2 6 5 5 | 2 3 1 2 | 18 18 | (-) 1412 | 0.003207 |
| 7 3 1 1 | 1 2 1 2 | 1 4 | (-) 1475 | -0.007790 |
| 7 3 1 1 | 1 2 2 2 | 4 4 | (-) 1478 | -0.007790 |
| 8 3 2 1 | 1 2 1 2 | 10 4 | (-) 1484 | -0.004461 |
| 5 3 3 1 | 1 2 1 2 | 11 4 | (-) 1485 | 0.004107 |
| 5 3 3 1 | 4 2 1 3 | 14 6 | (-) 1528 | -0.002522 |
| 5 3 3 1 | 5 2 1 3 | 15 6 | (-) 1529 | -0.003571 |
| 3 3 5 1 | 1 1 1 2 | 17 3 | (-) 1471 | -0.003764 |
| 3 3 5 1 | 2 1 1 2 | 18 3 | (-) 1472 | 0.003116 |
| 3 3 5 1 | 1 1 2 2 | 19 3 | (-) 1473 | 0.002862 |
| 3 3 5 1 | 2 1 2 2 | 20 3 | (-) 1474 | -0.003259 |
| 3 3 5 1 | 2 2 1 3 | 18 6 | (-) 1532 | -0.003571 |
| 7 1 1 3 | 2 1 1 1 | 2 8 | (-) 1556 | -0.005108 |
| 7 1 1 3 | 2 3 2 1 | 5 10 | (+) 1599 | -0.007159 |
| 7 1 1 3 | 1 4 2 1 | 4 11 | (+) 1618 | -0.002634 |
| 7 1 1 3 | 2 5 1 1 | 2 12 | (+) 1636 | 0.003281 |
| 5 1 3 3 | 6 3 1 1 | 16 10 | (+) 1610 | -0.009944 |
| 5 1 3 3 | 5 4 1 1 | 15 11 | (+) 1629 | 0.004311 |
| 5 1 3 3 | 2 5 1 1 | 12 12 | (+) 1646 | 0.003271 |
| 5 1 3 3 | 2 5 1 1 | 12 12 | (-) 1646 | -0.003546 |
| 3 1 5 3 | 2 2 1 1 | 18 9 | (-) 1592 | 0.005749 |
| 7 7 1 5 | 1 1 1 1 | 1 13 | (+) 1655 | -0.005750 |
| 8 7 2 5 | 1 1 1 1 | 10 13 | (-) 1664 | 0.005749 |
| 5 7 3 5 | 1 3 1 2 | 11 18 | (+) 1765 | -0.003105 |
| 3 7 5 5 | 2 3 1 2 | 18 18 | (-) 1772 | 0.003207 |
| 6 4 3 1 | 1 1 1 3 | 7 3 | (+) 1803 | -0.003933 |
| 8 2 1 3 | 1 1 1 1 | 1 6 | (+) 1830 | -0.003933 |
| 8 2 1 3 | 1 1 3 1 | 3 6 | (+) 1832 | -0.007548 |
| 8 2 1 3 | 1 2 1 1 | 1 7 | (+) 1841 | -0.004768 |
| 8 2 1 3 | 1 2 2 1 | 2 7 | (+) 1842 | -0.003674 |
| 7 2 2 3 | 1 1 1 1 | 4 6 | (+) 1833 | 0.005451 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9648
Printed all single excitations greater than 0.199604
Printed all double excitations greater than 0.002517
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.9407 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5050 %
Double Excitation Contribution (+/-): 0.1387 % / 0.3563 %
||T1||/||T2|| : 14.1783
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 2 | 30 | | -0.425017 |
| 5 1 | 1 3 | 13 | | 0.677887 |
| 6 2 | 1 1 | 19 | | -0.398484 |
| 7 3 | 1 1 | 22 | | -0.398484 |
+-----------------------------------------------------------------------------+
| 5 3 1 3 | 6 1 1 1 | 6 18 | (-) 584 | 0.017198 |
| 1 5 5 5 | 2 1 2 1 | 31 20 | (-) 677 | 0.017198 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9789
Printed all single excitations greater than 0.199504
Printed all double excitations greater than 0.014071
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.4469 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5317 %
Double Excitation Contribution (+/-): 0.1263 % / 0.3420 %
||T1||/||T2|| : 14.5787
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 19 | | -0.690638 |
| 7 3 | 1 1 | 22 | | 0.690638 |
+-----------------------------------------------------------------------------+
| 6 2 2 2 | 2 2 1 1 | 20 17 | (+) 564 | -0.004809 |
| 6 2 2 2 | 3 2 1 1 | 21 17 | (-) 565 | -0.003612 |
| 7 2 3 2 | 1 2 1 1 | 22 17 | (+) 566 | -0.005077 |
| 7 2 3 2 | 2 2 1 1 | 23 17 | (+) 567 | 0.003846 |
| 1 2 5 2 | 1 2 1 1 | 25 17 | (+) 569 | 0.008240 |
| 1 2 5 2 | 1 2 1 1 | 25 17 | (-) 569 | -0.011193 |
| 1 2 5 2 | 2 2 1 1 | 26 17 | (+) 570 | 0.003525 |
| 1 2 5 2 | 2 2 1 1 | 26 17 | (-) 570 | -0.003615 |
| 1 2 5 2 | 4 2 1 1 | 28 17 | (+) 572 | -0.003426 |
| 1 2 5 2 | 4 2 1 1 | 28 17 | (-) 572 | 0.004166 |
| 1 2 5 2 | 1 2 2 1 | 30 17 | (-) 574 | 0.013184 |
| 1 2 5 2 | 3 2 2 1 | 32 17 | (-) 576 | 0.012054 |
| 1 2 5 2 | 4 2 2 1 | 33 17 | (-) 577 | -0.008069 |
| 5 3 1 3 | 6 1 1 1 | 6 18 | (-) 584 | 0.009310 |
| 5 3 1 3 | 1 1 2 1 | 7 18 | (-) 585 | -0.004394 |
| 5 3 1 3 | 2 1 2 1 | 8 18 | (-) 586 | -0.004397 |
| 5 3 1 3 | 3 2 1 1 | 3 19 | (-) 615 | 0.005852 |
| 5 3 1 3 | 4 2 1 1 | 4 19 | (-) 616 | -0.004392 |
| 7 3 3 3 | 1 1 1 1 | 22 18 | (+) 600 | 0.004092 |
| 7 3 3 3 | 1 1 1 1 | 22 18 | (-) 600 | -0.004682 |
| 7 3 3 3 | 2 1 1 1 | 23 18 | (+) 601 | 0.003852 |
| 7 3 3 3 | 2 1 1 1 | 23 18 | (-) 601 | -0.005480 |
| 1 3 5 3 | 3 1 1 1 | 27 18 | (-) 605 | 0.003795 |
| 1 3 5 3 | 4 1 1 1 | 28 18 | (-) 606 | -0.003718 |
| 1 3 5 3 | 5 1 1 1 | 29 18 | (-) 607 | 0.006846 |
| 1 3 5 3 | 1 1 2 1 | 30 18 | (-) 608 | 0.004958 |
| 1 3 5 3 | 2 2 1 1 | 26 19 | (-) 638 | 0.003194 |
| 5 5 1 5 | 5 1 2 1 | 11 20 | (+) 657 | 0.004809 |
| 5 5 1 5 | 6 1 2 1 | 12 20 | (-) 658 | 0.003612 |
| 5 5 1 5 | 1 1 3 1 | 13 20 | (+) 659 | -0.005077 |
| 5 5 1 5 | 2 1 3 1 | 14 20 | (+) 660 | -0.003846 |
| 5 5 1 5 | 4 1 3 1 | 16 20 | (+) 662 | -0.008240 |
| 5 5 1 5 | 4 1 3 1 | 16 20 | (-) 662 | 0.011193 |
| 5 5 1 5 | 5 1 3 1 | 17 20 | (+) 663 | -0.003525 |
| 5 5 1 5 | 5 1 3 1 | 17 20 | (-) 663 | 0.003615 |
| 5 5 1 5 | 1 2 3 1 | 13 21 | (+) 693 | -0.004092 |
| 5 5 1 5 | 1 2 3 1 | 13 21 | (-) 693 | 0.004682 |
| 5 5 1 5 | 2 2 3 1 | 14 21 | (+) 694 | -0.003852 |
| 5 5 1 5 | 2 2 3 1 | 14 21 | (-) 694 | 0.005480 |
| 5 5 1 5 | 6 2 3 1 | 18 21 | (+) 698 | 0.004051 |
| 5 5 1 5 | 6 2 3 1 | 18 21 | (-) 698 | -0.006846 |
| 5 5 1 5 | 3 3 3 1 | 15 22 | (-) 729 | -0.003194 |
| 6 5 2 5 | 1 1 1 1 | 19 20 | (+) 665 | 0.003426 |
| 6 5 2 5 | 1 1 1 1 | 19 20 | (-) 665 | -0.004166 |
| 6 5 2 5 | 3 1 1 1 | 21 20 | (+) 667 | 0.009671 |
| 6 5 2 5 | 3 1 1 1 | 21 20 | (-) 667 | -0.012054 |
| 6 5 2 5 | 1 2 1 1 | 19 21 | (+) 699 | -0.003832 |
| 6 5 2 5 | 1 2 1 1 | 19 21 | (-) 699 | -0.004958 |
| 6 5 2 5 | 2 2 1 1 | 20 21 | (-) 700 | -0.003795 |
| 6 5 2 5 | 3 2 1 1 | 21 21 | (-) 701 | 0.003718 |
| 7 5 3 5 | 1 1 1 1 | 22 20 | (+) 668 | 0.002855 |
| 7 5 3 5 | 1 1 1 1 | 22 20 | (-) 668 | 0.008069 |
| 7 5 3 5 | 2 1 1 1 | 23 20 | (-) 669 | -0.013184 |
| 1 5 5 5 | 2 1 2 1 | 31 20 | (-) 677 | -0.009310 |
| 1 5 5 5 | 3 1 2 1 | 32 20 | (-) 678 | 0.004394 |
| 1 5 5 5 | 4 1 2 1 | 33 20 | (-) 679 | 0.004397 |
| 1 5 5 5 | 4 2 1 1 | 28 21 | (-) 708 | -0.005852 |
| 1 5 5 5 | 5 2 1 1 | 29 21 | (-) 709 | 0.004392 |
| 1 5 5 5 | 2 2 2 2 | 31 27 | (-) 915 | -0.002813 |
| 1 5 5 5 | 4 2 2 2 | 33 27 | (-) 917 | 0.002813 |
| 1 5 5 5 | 5 3 1 2 | 29 28 | (-) 947 | -0.004178 |
| 1 5 5 5 | 2 3 2 2 | 31 28 | (-) 949 | 0.004178 |
| 6 2 1 1 | 3 2 1 2 | 3 4 | (-) 1117 | -0.009660 |
| 6 2 1 1 | 3 2 2 2 | 6 4 | (-) 1120 | 0.007008 |
| 5 2 2 1 | 1 2 1 2 | 10 4 | (-) 1124 | 0.005687 |
| 5 2 2 1 | 2 2 1 2 | 11 4 | (-) 1125 | -0.004685 |
| 5 2 2 1 | 2 2 1 3 | 11 6 | (+) 1165 | -0.003299 |
| 5 2 2 1 | 3 2 1 3 | 12 6 | (+) 1166 | 0.003395 |
| 5 2 2 1 | 5 2 1 3 | 14 6 | (-) 1168 | 0.002906 |
| 2 2 5 1 | 1 1 1 2 | 17 3 | (-) 1111 | 0.004752 |
| 2 2 5 1 | 2 1 1 2 | 18 3 | (-) 1112 | -0.003923 |
| 2 2 5 1 | 1 1 2 2 | 19 3 | (-) 1113 | -0.004181 |
| 2 2 5 1 | 2 1 2 2 | 20 3 | (-) 1114 | 0.003762 |
| 2 2 5 1 | 1 2 1 3 | 17 6 | (-) 1171 | -0.005182 |
| 6 1 1 2 | 2 1 2 1 | 5 7 | (-) 1179 | -0.002743 |
| 6 1 1 2 | 3 4 2 1 | 6 10 | (+) 1240 | 0.002879 |
| 6 1 1 2 | 1 5 2 1 | 4 11 | (+) 1258 | -0.003331 |
| 5 1 2 2 | 5 3 1 1 | 14 9 | (-) 1228 | -0.003005 |
| 5 1 2 2 | 1 5 1 1 | 10 11 | (-) 1264 | 0.004314 |
| 5 1 2 2 | 5 5 1 1 | 14 11 | (+) 1268 | -0.004114 |
| 5 1 2 2 | 5 5 1 1 | 14 11 | (-) 1268 | 0.004845 |
| 2 1 5 2 | 2 3 1 1 | 18 9 | (+) 1232 | 0.008363 |
| 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | -0.004998 |
| 2 1 5 2 | 1 3 2 1 | 19 9 | (+) 1233 | 0.003654 |
| 2 1 5 2 | 1 3 2 1 | 19 9 | (-) 1233 | 0.002974 |
| 2 1 5 2 | 1 4 1 1 | 17 10 | (+) 1251 | -0.003759 |
| 6 4 1 3 | 2 1 3 1 | 8 12 | (-) 1282 | 0.003191 |
| 5 4 2 3 | 3 1 1 1 | 12 12 | (-) 1286 | 0.006756 |
| 5 6 2 5 | 1 3 1 2 | 10 18 | (+) 1404 | 0.003399 |
| 2 6 5 5 | 1 2 2 1 | 19 14 | (-) 1333 | -0.003368 |
| 2 6 5 5 | 2 3 1 2 | 18 18 | (-) 1412 | -0.003628 |
| 7 3 1 1 | 1 2 1 2 | 1 4 | (-) 1475 | -0.007008 |
| 7 3 1 1 | 1 2 2 2 | 4 4 | (-) 1478 | -0.009660 |
| 8 3 2 1 | 1 2 1 2 | 10 4 | (-) 1484 | -0.005687 |
| 5 3 3 1 | 1 2 1 2 | 11 4 | (-) 1485 | 0.004685 |
| 5 3 3 1 | 1 2 1 3 | 11 6 | (+) 1525 | 0.003299 |
| 5 3 3 1 | 2 2 1 3 | 12 6 | (+) 1526 | -0.003395 |
| 5 3 3 1 | 4 2 1 3 | 14 6 | (-) 1528 | -0.002906 |
| 3 3 5 1 | 1 1 1 2 | 17 3 | (-) 1471 | -0.004752 |
| 3 3 5 1 | 2 1 1 2 | 18 3 | (-) 1472 | 0.003923 |
| 3 3 5 1 | 1 1 2 2 | 19 3 | (-) 1473 | 0.004181 |
| 3 3 5 1 | 2 1 2 2 | 20 3 | (-) 1474 | -0.003762 |
| 3 3 5 1 | 2 2 1 3 | 18 6 | (-) 1532 | -0.005182 |
| 7 4 1 2 | 2 1 2 1 | 5 7 | (-) 1539 | 0.002743 |
| 7 1 1 3 | 1 3 3 1 | 7 10 | (-) 1601 | 0.003005 |
| 7 1 1 3 | 1 4 2 1 | 4 11 | (+) 1618 | -0.002879 |
| 7 1 1 3 | 2 5 1 1 | 2 12 | (+) 1636 | 0.003331 |
| 7 1 1 3 | 3 5 1 1 | 3 12 | (-) 1637 | -0.004314 |
| 5 1 3 3 | 2 2 1 1 | 12 9 | (-) 1586 | -0.003368 |
| 5 1 3 3 | 6 3 1 1 | 16 10 | (+) 1610 | -0.008363 |
| 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | 0.004998 |
| 5 1 3 3 | 5 4 1 1 | 15 11 | (+) 1629 | 0.003759 |
| 5 1 3 3 | 2 5 1 1 | 12 12 | (+) 1646 | 0.004114 |
| 5 1 3 3 | 2 5 1 1 | 12 12 | (-) 1646 | -0.004845 |
| 3 1 5 3 | 1 3 1 1 | 17 10 | (+) 1611 | -0.003654 |
| 3 1 5 3 | 1 3 1 1 | 17 10 | (-) 1611 | -0.002974 |
| 7 7 1 5 | 1 1 1 1 | 1 13 | (-) 1655 | 0.003191 |
| 8 7 2 5 | 1 1 1 1 | 10 13 | (-) 1664 | 0.006756 |
| 5 7 3 5 | 1 3 1 2 | 11 18 | (+) 1765 | -0.003399 |
| 3 7 5 5 | 2 3 1 2 | 18 18 | (-) 1772 | 0.003628 |
| 6 4 3 1 | 1 1 1 3 | 7 3 | (+) 1803 | -0.004544 |
| 6 4 3 1 | 1 1 1 3 | 7 3 | (-) 1803 | -0.005274 |
| 6 4 3 1 | 2 1 1 3 | 8 3 | (-) 1804 | -0.002988 |
| 8 3 1 2 | 1 1 3 1 | 3 4 | (+) 1810 | -0.002902 |
| 8 3 1 2 | 1 1 3 1 | 3 4 | (-) 1810 | -0.004214 |
| 8 2 1 3 | 1 1 1 1 | 1 6 | (+) 1830 | 0.004544 |
| 8 2 1 3 | 1 1 1 1 | 1 6 | (-) 1830 | 0.005274 |
| 8 2 1 3 | 1 1 2 1 | 2 6 | (-) 1831 | 0.002988 |
| 8 2 1 3 | 1 1 3 1 | 3 6 | (+) 1832 | 0.009671 |
| 8 2 1 3 | 1 2 1 1 | 1 7 | (+) 1841 | 0.004051 |
| 8 2 1 3 | 1 2 2 1 | 2 7 | (+) 1842 | -0.003832 |
| 7 2 2 3 | 1 1 1 1 | 4 6 | (+) 1833 | 0.002855 |
| 6 2 3 3 | 2 1 1 1 | 8 6 | (+) 1837 | 0.002902 |
| 6 2 3 3 | 2 1 1 1 | 8 6 | (-) 1837 | 0.004214 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9787
Printed all single excitations greater than 0.199531
Printed all double excitations greater than 0.002737
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1630
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. 10
SYMMETRY CLASS NR. 6
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6418088101 17.4645061207
2 0.8977536500 24.4291194961
3 1.1499556277 31.2918844105
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -107.065309156671461
@@ 6 2 -106.809364316758860
@@ 6 3 -106.557162339033894
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.4645 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2704 %
Double Excitation Contribution : 2.7296 %
||T1||/||T2|| : 5.9695
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 3 | 7 | | 0.974851 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 6 5 3 1 | 18 11 | 358 | -0.040048 |
| 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.072262 |
| 6 4 2 3 | 2 1 1 1 | 20 12 | 394 | 0.054628 |
| 5 6 1 5 | 4 1 1 1 | 4 13 | 412 | -0.038405 |
| 5 6 1 5 | 6 2 2 2 | 12 17 | 556 | -0.044828 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9816
Printed all single excitations greater than 0.197251
Printed all double excitations greater than 0.033043
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.4291 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5734 %
Double Excitation Contribution : 2.4266 %
||T1||/||T2|| : 6.3411
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 2 | 19 | | 0.984759 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 1 5 2 1 | 7 11 | 347 | -0.036899 |
| 7 1 3 2 | 2 4 1 1 | 23 10 | 329 | 0.053292 |
| 5 4 1 3 | 3 1 2 1 | 9 12 | 383 | 0.053495 |
| 1 4 5 3 | 3 1 1 1 | 27 12 | 401 | -0.037414 |
| 5 6 1 5 | 1 2 1 2 | 1 17 | 545 | -0.057973 |
| 5 6 1 5 | 6 2 2 2 | 12 17 | 556 | 0.031491 |
| 5 5 2 5 | 1 4 1 2 | 10 29 | 1182 | -0.038400 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9920
Printed all single excitations greater than 0.197558
Printed all double excitations greater than 0.031155
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 31.2919 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9906 %
Double Excitation Contribution : 3.0094 %
||T1||/||T2|| : 5.6770
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 | 10 | | 0.981382 |
+-----------------------------------------------------------------------------+
| 5 1 2 1 | 1 5 1 3 | 10 15 | 902 | -0.062823 |
| 5 1 2 1 | 6 5 1 3 | 15 15 | 907 | 0.056336 |
| 2 1 5 1 | 1 5 1 3 | 17 15 | 909 | 0.050358 |
| 6 2 1 2 | 2 1 2 1 | 5 16 | 917 | 0.071273 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9889
Printed all single excitations greater than 0.196968
Printed all double excitations greater than 0.034696
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3240
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. 10
SYMMETRY CLASS NR. 6
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5774723508 15.7138220086
2 0.8839503205 24.0535117936
3 1.1348825660 30.8817255357
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -107.129645615949258
@@ 6 2 -106.823167646261766
@@ 6 3 -106.572235400794924
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.7138 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3332 %
Double Excitation Contribution (+/-): 0.1829 % / 0.4839 %
||T1||/||T2|| : 12.2050
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 3 | 7 | | 0.979838 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 6 5 3 1 | 18 11 | (-) 358 | -0.017832 |
| 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | 0.016990 |
| 6 4 2 3 | 2 1 1 1 | 20 12 | (-) 394 | 0.026146 |
| 5 6 1 5 | 4 1 1 1 | 4 13 | (-) 412 | -0.018670 |
| 5 6 1 5 | 6 2 2 2 | 12 17 | (-) 556 | -0.020621 |
| 8 1 1 3 | 1 5 3 1 | 3 12 | (+) 1536 | -0.017061 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9810
Printed all single excitations greater than 0.199332
Printed all double excitations greater than 0.016332
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.0535 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3219 %
Double Excitation Contribution (+/-): 0.1785 % / 0.4996 %
||T1||/||T2|| : 12.1024
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 2 | 19 | | 0.989583 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 1 5 2 1 | 7 11 | (-) 347 | -0.018158 |
| 7 1 3 2 | 2 4 1 1 | 23 10 | (+) 329 | 0.018727 |
| 7 1 3 2 | 2 4 1 1 | 23 10 | (-) 329 | 0.026089 |
| 5 4 1 3 | 3 1 2 1 | 9 12 | (+) 383 | 0.017922 |
| 5 4 1 3 | 3 1 2 1 | 9 12 | (-) 383 | 0.026215 |
| 1 4 5 3 | 3 1 1 1 | 27 12 | (-) 401 | -0.018336 |
| 5 5 2 5 | 1 4 1 2 | 10 29 | (-) 1182 | 0.019217 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9911
Printed all single excitations greater than 0.199321
Printed all double excitations greater than 0.016470
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 30.8817 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0800 %
Double Excitation Contribution (+/-): 0.2541 % / 0.6660 %
||T1||/||T2|| : 10.3774
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 | 10 | | 0.986729 |
+-----------------------------------------------------------------------------+
| 5 1 2 1 | 1 5 1 3 | 10 15 | (+) 902 | -0.022408 |
| 5 1 2 1 | 1 5 1 3 | 10 15 | (-) 902 | 0.031244 |
| 5 1 2 1 | 6 5 1 3 | 15 15 | (-) 907 | -0.029342 |
| 2 1 5 1 | 1 5 1 3 | 17 15 | (-) 909 | -0.025004 |
| 6 2 1 2 | 2 1 2 1 | 5 16 | (-) 917 | -0.026103 |
| 5 3 3 2 | 4 2 1 1 | 14 5 | (+) 1326 | -0.023833 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9889
Printed all single excitations greater than 0.199078
Printed all double excitations greater than 0.019184
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1630
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. 11
SYMMETRY CLASS NR. 7
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6418088101 17.4645061207
2 0.8977536500 24.4291194961
3 1.1499556277 31.2918844105
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -107.065309156671447
@@ 7 2 -106.809364316758860
@@ 7 3 -106.557162339033894
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.4645 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2704 %
Double Excitation Contribution : 2.7296 %
||T1||/||T2|| : 5.9695
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 3 | 7 | | 0.974851 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 4 3 1 | 18 11 | 358 | -0.038405 |
| 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.072262 |
| 1 1 5 3 | 5 3 2 1 | 34 10 | 340 | 0.054628 |
| 5 7 1 5 | 4 1 1 1 | 4 13 | 412 | -0.040048 |
| 5 7 1 5 | 6 2 2 2 | 12 17 | 556 | -0.044828 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9816
Printed all single excitations greater than 0.197251
Printed all double excitations greater than 0.033043
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.4291 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5734 %
Double Excitation Contribution : 2.4266 %
||T1||/||T2|| : 6.3411
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 2 | 19 | | 0.984759 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 1 4 2 1 | 7 11 | 347 | -0.037414 |
| 5 1 1 3 | 3 5 2 1 | 9 12 | 383 | 0.053292 |
| 7 1 3 3 | 2 3 1 1 | 23 10 | 329 | 0.053495 |
| 1 1 5 3 | 3 5 1 1 | 27 12 | 401 | -0.036899 |
| 5 7 1 5 | 1 2 1 2 | 1 17 | 545 | -0.057973 |
| 5 7 1 5 | 6 2 2 2 | 12 17 | 556 | 0.031491 |
| 8 5 2 5 | 1 4 1 2 | 10 29 | 1362 | -0.038400 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9920
Printed all single excitations greater than 0.197558
Printed all double excitations greater than 0.031155
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 31.2919 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9906 %
Double Excitation Contribution : 3.0094 %
||T1||/||T2|| : 5.6770
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 | 11 | | 0.981382 |
+-----------------------------------------------------------------------------+
| 7 2 1 2 | 1 2 1 1 | 1 17 | 1113 | -0.062823 |
| 7 2 1 2 | 3 2 2 1 | 6 17 | 1118 | 0.050358 |
| 7 2 1 2 | 2 2 3 1 | 8 17 | 1120 | 0.056336 |
| 5 2 3 2 | 6 2 1 1 | 16 17 | 1128 | 0.071273 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9889
Printed all single excitations greater than 0.196968
Printed all double excitations greater than 0.034696
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3240
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. 11
SYMMETRY CLASS NR. 7
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5774723508 15.7138220086
2 0.8839503205 24.0535117936
3 1.1348825660 30.8817255357
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -107.129645615949244
@@ 7 2 -106.823167646261751
@@ 7 3 -106.572235400794938
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.7138 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3332 %
Double Excitation Contribution (+/-): 0.1829 % / 0.4839 %
||T1||/||T2|| : 12.2050
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 3 | 7 | | 0.979838 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 4 3 1 | 18 11 | (-) 358 | -0.018670 |
| 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | 0.016990 |
| 1 1 5 3 | 5 3 2 1 | 34 10 | (+) 340 | 0.017061 |
| 1 1 5 3 | 5 3 2 1 | 34 10 | (-) 340 | 0.026146 |
| 5 7 1 5 | 4 1 1 1 | 4 13 | (-) 412 | -0.017832 |
| 5 7 1 5 | 6 2 2 2 | 12 17 | (-) 556 | -0.020621 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9810
Printed all single excitations greater than 0.199332
Printed all double excitations greater than 0.016332
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.0535 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3219 %
Double Excitation Contribution (+/-): 0.1785 % / 0.4996 %
||T1||/||T2|| : 12.1024
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 2 | 19 | | 0.989583 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 1 4 2 1 | 7 11 | (-) 347 | -0.018336 |
| 5 1 1 3 | 3 5 2 1 | 9 12 | (+) 383 | 0.018727 |
| 5 1 1 3 | 3 5 2 1 | 9 12 | (-) 383 | 0.026089 |
| 7 1 3 3 | 2 3 1 1 | 23 10 | (+) 329 | 0.017922 |
| 7 1 3 3 | 2 3 1 1 | 23 10 | (-) 329 | 0.026215 |
| 1 1 5 3 | 3 5 1 1 | 27 12 | (-) 401 | -0.018158 |
| 8 5 2 5 | 1 4 1 2 | 10 29 | (-) 1362 | 0.019217 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9911
Printed all single excitations greater than 0.199321
Printed all double excitations greater than 0.016470
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 30.8817 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0800 %
Double Excitation Contribution (+/-): 0.2541 % / 0.6660 %
||T1||/||T2|| : 10.3774
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 | 11 | | 0.986729 |
+-----------------------------------------------------------------------------+
| 7 2 1 2 | 1 2 1 1 | 1 17 | (+) 1113 | -0.022408 |
| 7 2 1 2 | 1 2 1 1 | 1 17 | (-) 1113 | 0.031244 |
| 7 2 1 2 | 3 2 2 1 | 6 17 | (+) 1118 | 0.023833 |
| 7 2 1 2 | 3 2 2 1 | 6 17 | (-) 1118 | -0.025004 |
| 7 2 1 2 | 2 2 3 1 | 8 17 | (-) 1120 | -0.029342 |
| 5 2 3 2 | 6 2 1 1 | 16 17 | (-) 1128 | -0.026103 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9889
Printed all single excitations greater than 0.199078
Printed all double excitations greater than 0.019184
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1378
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 7
Start vector guessed from diagonal
... selected element no. 4
Start vector guessed from diagonal
... selected element no.441
SYMMETRY CLASS NR. 8
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8594944560 23.3880338672
2 0.8660893119 23.5674890264
3 1.5998683574 43.5346325592
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -106.847623510808731
@@ 8 2 -106.841028654853673
@@ 8 3 -106.107249609338680
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.3880 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3876 %
Double Excitation Contribution : 1.6124 %
||T1||/||T2|| : 7.8116
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 | 7 | | 0.691248 |
| 7 2 | 1 1 | 4 | | -0.691246 |
+-----------------------------------------------------------------------------+
| 4 1 5 1 | 1 5 1 2 | 10 10 | 1135 | -0.029104 |
| 7 3 2 3 | 3 2 1 1 | 6 19 | 1230 | 0.029104 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9784
Printed all single excitations greater than 0.198381
Printed all double excitations greater than 0.025396
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.5675 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0562 %
Double Excitation Contribution : 1.9438 %
||T1||/||T2|| : 7.1025
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 | 7 | | 0.692271 |
| 7 2 | 1 1 | 4 | | 0.692279 |
+-----------------------------------------------------------------------------+
| 6 4 1 2 | 1 1 2 1 | 4 7 | 430 | 0.035403 |
| 7 1 1 2 | 1 1 2 1 | 4 7 | 790 | 0.035405 |
| 4 1 5 1 | 1 5 1 2 | 10 10 | 1135 | 0.029657 |
| 7 3 2 3 | 3 2 1 1 | 6 19 | 1230 | 0.029656 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9812
Printed all single excitations greater than 0.198047
Printed all double excitations greater than 0.027884
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 43.5346 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7852 %
Double Excitation Contribution : 3.2148 %
||T1||/||T2|| : 5.4869
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 2 1 | 8 | | -0.686544 |
| 7 2 | 2 1 | 5 | | 0.686634 |
+-----------------------------------------------------------------------------+
| 8 1 1 1 | 1 1 1 3 | 1 11 | 1137 | 0.036058 |
| 6 1 3 1 | 3 1 1 3 | 9 11 | 1145 | 0.040547 |
| 4 1 5 1 | 1 5 1 2 | 10 10 | 1135 | 0.037582 |
| 7 3 2 3 | 1 2 1 1 | 4 19 | 1228 | -0.036053 |
| 7 3 2 3 | 3 2 1 1 | 6 19 | 1230 | -0.037578 |
| 8 5 1 5 | 1 1 3 1 | 3 20 | 1238 | -0.040540 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9755
Printed all single excitations greater than 0.196759
Printed all double excitations greater than 0.035860
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2745
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 7
Start vector guessed from diagonal
... selected element no. 4
Start vector guessed from diagonal
... selected element no.441
SYMMETRY CLASS NR. 8
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8249107664 22.4469638032
2 0.8580954761 23.3499656883
3 1.5682882090 42.6752930063
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -106.882207200369209
@@ 8 2 -106.849022490685655
@@ 8 3 -106.138829757789196
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.4470 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5317 %
Double Excitation Contribution (+/-): 0.1263 % / 0.3420 %
||T1||/||T2|| : 14.5790
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 | 7 | | 0.690638 |
| 7 2 | 1 1 | 4 | | 0.690638 |
+-----------------------------------------------------------------------------+
| 1 3 5 2 | 4 2 1 1 | 28 5 | (+) 164 | -0.005077 |
| 1 3 5 2 | 2 2 2 1 | 31 5 | (-) 167 | -0.003982 |
| 1 3 5 2 | 4 2 2 1 | 33 5 | (-) 169 | -0.005015 |
| 5 2 1 3 | 6 1 1 1 | 6 6 | (-) 176 | 0.003933 |
| 5 2 1 3 | 2 1 2 1 | 8 6 | (-) 178 | 0.004742 |
| 5 2 1 3 | 1 2 1 1 | 1 7 | (-) 205 | 0.003933 |
| 6 2 2 3 | 3 1 1 1 | 21 6 | (+) 191 | -0.005077 |
| 7 2 3 3 | 2 1 1 1 | 23 6 | (+) 193 | -0.009671 |
| 7 2 3 3 | 3 1 1 1 | 24 6 | (+) 194 | -0.002855 |
| 7 2 3 3 | 3 1 1 1 | 24 6 | (-) 194 | -0.005015 |
| 1 2 5 3 | 2 1 1 1 | 26 6 | (-) 196 | -0.003982 |
| 1 2 5 3 | 3 1 2 1 | 32 6 | (+) 202 | -0.004052 |
| 1 2 5 3 | 4 1 2 1 | 33 6 | (+) 203 | 0.003832 |
| 1 2 5 3 | 4 1 2 1 | 33 6 | (-) 203 | 0.004742 |
| 5 8 1 5 | 3 1 1 2 | 3 9 | (-) 275 | 0.004178 |
| 5 8 1 5 | 5 1 1 2 | 5 9 | (-) 277 | 0.004178 |
| 1 8 5 5 | 3 1 1 1 | 27 8 | (-) 265 | 0.002812 |
| 1 8 5 5 | 5 1 1 1 | 29 8 | (-) 267 | 0.002812 |
| 6 3 1 1 | 1 2 1 2 | 1 4 | (-) 367 | -0.009661 |
| 6 3 1 1 | 1 2 2 2 | 4 4 | (-) 370 | -0.007008 |
| 5 3 2 1 | 1 2 1 2 | 10 4 | (-) 376 | -0.005687 |
| 5 3 2 1 | 2 2 1 2 | 11 4 | (-) 377 | 0.004685 |
| 5 3 2 1 | 2 2 1 3 | 11 6 | (+) 417 | 0.003299 |
| 5 3 2 1 | 3 2 1 3 | 12 6 | (+) 418 | -0.003395 |
| 5 3 2 1 | 5 2 1 3 | 14 6 | (-) 420 | -0.002907 |
| 5 3 2 1 | 6 2 1 3 | 15 6 | (-) 421 | -0.005182 |
| 2 3 5 1 | 1 1 1 2 | 17 3 | (-) 363 | -0.004752 |
| 2 3 5 1 | 2 1 1 2 | 18 3 | (-) 364 | 0.003923 |
| 2 3 5 1 | 1 1 2 2 | 19 3 | (-) 365 | 0.004180 |
| 2 3 5 1 | 2 1 2 2 | 20 3 | (-) 366 | -0.003762 |
| 6 4 1 2 | 2 1 2 1 | 5 7 | (-) 431 | 0.002742 |
| 6 1 1 3 | 3 3 2 1 | 6 10 | (+) 492 | -0.002879 |
| 6 1 1 3 | 1 4 2 1 | 4 11 | (+) 510 | 0.003331 |
| 6 1 1 3 | 2 4 3 1 | 8 11 | (-) 514 | -0.004314 |
| 6 1 1 3 | 3 5 1 1 | 3 12 | (-) 529 | 0.003368 |
| 5 1 2 3 | 3 2 1 1 | 12 9 | (-) 478 | 0.003005 |
| 5 1 2 3 | 5 4 1 1 | 14 11 | (+) 520 | 0.004114 |
| 5 1 2 3 | 5 4 1 1 | 14 11 | (-) 520 | -0.004845 |
| 5 1 2 3 | 3 5 1 1 | 12 12 | (+) 538 | -0.002902 |
| 2 1 5 3 | 2 2 1 1 | 18 9 | (+) 484 | -0.008362 |
| 2 1 5 3 | 2 2 1 1 | 18 9 | (-) 484 | 0.004998 |
| 2 1 5 3 | 1 2 2 1 | 19 9 | (+) 485 | -0.003654 |
| 2 1 5 3 | 1 2 2 1 | 19 9 | (-) 485 | -0.002974 |
| 2 1 5 3 | 1 3 1 1 | 17 10 | (+) 503 | 0.003760 |
| 6 7 1 5 | 3 3 2 1 | 6 15 | (-) 592 | 0.006756 |
| 5 7 2 5 | 2 3 1 2 | 11 18 | (+) 657 | -0.003399 |
| 2 7 5 5 | 2 2 2 1 | 20 14 | (-) 586 | 0.003191 |
| 2 7 5 5 | 2 3 1 2 | 18 18 | (-) 664 | 0.003628 |
| 7 2 1 1 | 3 2 1 2 | 3 4 | (-) 729 | 0.007008 |
| 7 2 1 1 | 3 2 2 2 | 6 4 | (-) 732 | -0.009661 |
| 8 2 2 1 | 1 2 1 2 | 10 4 | (-) 736 | -0.005687 |
| 5 2 3 1 | 1 2 1 2 | 11 4 | (-) 737 | 0.004685 |
| 5 2 3 1 | 1 2 1 3 | 11 6 | (+) 777 | 0.003299 |
| 5 2 3 1 | 2 2 1 3 | 12 6 | (+) 778 | -0.003395 |
| 5 2 3 1 | 4 2 1 3 | 14 6 | (-) 780 | -0.002907 |
| 3 2 5 1 | 1 1 1 2 | 17 3 | (-) 723 | -0.004752 |
| 3 2 5 1 | 2 1 1 2 | 18 3 | (-) 724 | 0.003923 |
| 3 2 5 1 | 1 1 2 2 | 19 3 | (-) 725 | 0.004180 |
| 3 2 5 1 | 2 1 2 2 | 20 3 | (-) 726 | -0.003762 |
| 3 2 5 1 | 2 2 2 3 | 20 6 | (-) 786 | -0.005182 |
| 7 1 1 2 | 2 1 2 1 | 5 7 | (-) 791 | 0.002742 |
| 7 1 1 2 | 3 4 3 1 | 9 10 | (-) 855 | -0.003005 |
| 7 1 1 2 | 1 5 2 1 | 4 11 | (+) 870 | -0.002879 |
| 5 1 3 2 | 1 3 1 1 | 11 9 | (-) 837 | -0.003191 |
| 5 1 3 2 | 6 4 1 1 | 16 10 | (+) 862 | -0.008362 |
| 5 1 3 2 | 6 4 1 1 | 16 10 | (-) 862 | 0.004998 |
| 5 1 3 2 | 5 5 1 1 | 15 11 | (+) 881 | 0.003760 |
| 3 1 5 2 | 2 3 1 1 | 18 9 | (-) 844 | 0.006756 |
| 3 1 5 2 | 1 4 1 1 | 17 10 | (+) 863 | -0.003654 |
| 3 1 5 2 | 1 4 1 1 | 17 10 | (-) 863 | -0.002974 |
| 7 4 1 3 | 2 1 1 1 | 2 12 | (+) 888 | 0.003331 |
| 7 4 1 3 | 2 1 2 1 | 5 12 | (-) 891 | 0.004314 |
| 5 4 3 3 | 2 1 1 1 | 12 12 | (+) 898 | 0.004114 |
| 5 4 3 3 | 2 1 1 1 | 12 12 | (-) 898 | -0.004845 |
| 7 6 1 5 | 3 1 2 1 | 6 13 | (-) 912 | -0.003368 |
| 8 6 2 5 | 1 1 1 1 | 10 13 | (+) 916 | 0.002902 |
| 8 6 2 5 | 1 3 1 2 | 10 18 | (+) 1016 | -0.003399 |
| 3 6 5 5 | 2 3 1 2 | 18 18 | (-) 1024 | 0.003628 |
| 8 1 1 1 | 1 5 1 2 | 1 10 | (-) 1126 | 0.003613 |
| 8 1 1 1 | 1 5 2 2 | 2 10 | (+) 1127 | 0.004544 |
| 8 1 1 1 | 1 5 2 2 | 2 10 | (-) 1127 | 0.005275 |
| 8 1 1 1 | 1 5 3 2 | 3 10 | (+) 1128 | -0.003846 |
| 8 1 1 1 | 1 1 1 3 | 1 11 | (-) 1137 | -0.011588 |
| 8 1 1 1 | 1 1 2 3 | 2 11 | (-) 1138 | 0.002946 |
| 8 1 1 1 | 1 2 1 3 | 1 12 | (-) 1148 | 0.004214 |
| 8 1 1 1 | 1 3 3 3 | 3 13 | (+) 1161 | -0.004092 |
| 8 1 1 1 | 1 3 3 3 | 3 13 | (-) 1161 | 0.004682 |
| 7 1 2 1 | 2 5 1 2 | 5 10 | (+) 1130 | -0.008239 |
| 7 1 2 1 | 2 5 1 2 | 5 10 | (-) 1130 | 0.011193 |
| 7 1 2 1 | 3 5 1 2 | 6 10 | (+) 1131 | -0.003525 |
| 7 1 2 1 | 3 5 1 2 | 6 10 | (-) 1131 | 0.003615 |
| 7 1 2 1 | 1 3 1 3 | 4 13 | (+) 1162 | -0.003852 |
| 7 1 2 1 | 1 3 1 3 | 4 13 | (-) 1162 | 0.005480 |
| 6 1 3 1 | 1 5 1 2 | 7 10 | (-) 1132 | 0.002988 |
| 6 1 3 1 | 2 5 1 2 | 8 10 | (+) 1133 | 0.003426 |
| 6 1 3 1 | 2 5 1 2 | 8 10 | (-) 1133 | -0.004166 |
| 6 1 3 1 | 3 1 1 3 | 9 11 | (-) 1145 | -0.009310 |
| 6 1 3 1 | 2 3 1 3 | 8 13 | (-) 1166 | -0.004459 |
| 6 1 3 1 | 1 4 1 3 | 7 14 | (-) 1176 | -0.005852 |
| 6 1 3 1 | 2 4 1 3 | 8 14 | (-) 1177 | 0.004392 |
| 4 1 5 1 | 1 4 2 2 | 11 9 | (+) 1125 | 0.004809 |
| 4 1 5 1 | 1 5 1 2 | 10 10 | (-) 1135 | -0.013647 |
| 4 1 5 1 | 1 5 2 2 | 11 10 | (-) 1136 | 0.004196 |
| 4 1 5 1 | 1 1 1 3 | 10 11 | (-) 1146 | 0.004394 |
| 4 1 5 1 | 1 1 2 3 | 11 11 | (-) 1147 | 0.004397 |
| 4 1 5 1 | 1 3 1 3 | 10 13 | (-) 1168 | -0.006184 |
| 8 3 1 3 | 1 2 1 1 | 1 19 | (-) 1225 | -0.002988 |
| 8 3 1 3 | 1 2 2 1 | 2 19 | (+) 1226 | 0.003426 |
| 8 3 1 3 | 1 2 2 1 | 2 19 | (-) 1226 | -0.004166 |
| 7 3 2 3 | 2 1 1 1 | 5 18 | (+) 1218 | 0.004809 |
| 7 3 2 3 | 3 1 1 1 | 6 18 | (-) 1219 | 0.003613 |
| 7 3 2 3 | 1 2 1 1 | 4 19 | (+) 1228 | 0.009671 |
| 7 3 2 3 | 1 2 1 1 | 4 19 | (-) 1228 | -0.011588 |
| 7 3 2 3 | 2 2 1 1 | 5 19 | (+) 1229 | 0.002855 |
| 7 3 2 3 | 2 2 1 1 | 5 19 | (-) 1229 | 0.002946 |
| 7 3 2 3 | 3 2 1 1 | 6 19 | (-) 1230 | -0.013647 |
| 6 3 3 3 | 1 1 1 1 | 7 18 | (+) 1220 | -0.004544 |
| 6 3 3 3 | 1 1 1 1 | 7 18 | (-) 1220 | -0.005275 |
| 6 3 3 3 | 2 1 1 1 | 8 18 | (+) 1221 | -0.003846 |
| 6 3 3 3 | 1 2 1 1 | 7 19 | (-) 1231 | 0.004196 |
| 4 3 5 3 | 1 1 1 1 | 10 18 | (+) 1223 | -0.008239 |
| 4 3 5 3 | 1 1 1 1 | 10 18 | (-) 1223 | 0.011193 |
| 4 3 5 3 | 1 1 2 1 | 11 18 | (+) 1224 | -0.003525 |
| 4 3 5 3 | 1 1 2 1 | 11 18 | (-) 1224 | 0.003615 |
| 8 5 1 5 | 1 1 3 1 | 3 20 | (-) 1238 | -0.009310 |
| 8 5 1 5 | 1 3 2 1 | 2 22 | (+) 1259 | 0.004052 |
| 8 5 1 5 | 1 3 2 1 | 2 22 | (-) 1259 | -0.006184 |
| 8 5 1 5 | 1 3 3 1 | 3 22 | (+) 1260 | -0.003832 |
| 8 5 1 5 | 1 4 1 1 | 1 23 | (-) 1269 | -0.005852 |
| 8 5 1 5 | 1 4 2 1 | 2 23 | (-) 1270 | 0.004392 |
| 7 5 2 5 | 1 1 1 1 | 4 20 | (-) 1239 | 0.004394 |
| 7 5 2 5 | 2 1 1 1 | 5 20 | (-) 1240 | 0.004397 |
| 7 5 2 5 | 3 1 1 1 | 6 20 | (-) 1241 | -0.004214 |
| 7 5 2 5 | 1 3 1 1 | 4 22 | (-) 1261 | -0.004459 |
| 6 5 3 5 | 2 2 1 1 | 8 21 | (+) 1254 | -0.004092 |
| 6 5 3 5 | 2 2 1 1 | 8 21 | (-) 1254 | 0.004682 |
| 6 5 3 5 | 3 2 1 1 | 9 21 | (+) 1255 | -0.003852 |
| 6 5 3 5 | 3 2 1 1 | 9 21 | (-) 1255 | 0.005480 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9787
Printed all single excitations greater than 0.199531
Printed all double excitations greater than 0.002737
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.3500 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3825 %
Double Excitation Contribution (+/-): 0.1552 % / 0.4623 %
||T1||/||T2|| : 12.6862
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 | 7 | | -0.694497 |
| 7 2 | 1 1 | 4 | | 0.694497 |
+-----------------------------------------------------------------------------+
| 6 4 1 2 | 1 1 2 1 | 4 7 | (-) 430 | 0.017524 |
| 7 1 1 2 | 1 1 2 1 | 4 7 | (-) 790 | -0.017524 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9825
Printed all single excitations greater than 0.199382
Printed all double excitations greater than 0.015716
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 42.6753 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0550 %
Double Excitation Contribution (+/-): 0.2014 % / 0.7437 %
||T1||/||T2|| : 10.2379
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 2 1 | 8 | | 0.686682 |
| 7 2 | 2 1 | 5 | | 0.686682 |
+-----------------------------------------------------------------------------+
| 6 1 3 1 | 3 1 1 3 | 9 11 | (-) 1145 | -0.020093 |
| 8 5 1 5 | 1 1 3 1 | 3 20 | (-) 1238 | -0.020093 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9715
Printed all single excitations greater than 0.199053
Printed all double excitations greater than 0.019443
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 31
Number of t2 amplitudes : 1964
Total number of amplitudes in ccsd : 1995
Iter. 1: Coupled cluster RSTAR energy : -107.7071179667608334
Iter. 1: Coupled cluster CCSD energy : -107.7177728597559820
Iter. 2: Coupled cluster CCSD energy : -107.7212333813574503
Iter. 3: Coupled cluster CCSD energy : -107.7212179196868220
Iter. 4: Coupled cluster CCSD energy : -107.7212430053594829
Iter. 5: Coupled cluster CCSD energy : -107.7212439609629513
Iter. 6: Coupled cluster CCSD energy : -107.7212441063022368
Iter. 7: Coupled cluster CCSD energy : -107.7212442328291502
Iter. 8: Coupled cluster CCSD energy : -107.7212442182748049
Iter. 9: Coupled cluster CCSD energy : -107.7212442162370110
CCSD energy converged to within 0.10D-07 is -107.721244216237
Final 2-norm of the CC vector function: 8.85201489D-08
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -107.4802994118
Total RSTAR energy: -107.7071179668
Total CCSD energy: -107.7212442162
+--------------------------------------------+
! 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: 1995
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 0.8878338338 24.1591875669
2 0.9709379781 26.4205663649
3 1.0921474263 29.7188432322
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -106.833410382409753
@@ 1 2 -106.750306238183001
@@ 1 3 -106.629096789892770
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 24.1592 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0640 %
Double Excitation Contribution : 3.9360 %
||T1||/||T2|| : 4.9403
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 11 | | -0.241348 |
| 5 5 | 1 2 | 26 | | 0.925571 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 2 3 | 26 11 | 336 | -0.061048 |
| 5 1 5 1 | 1 2 2 3 | 26 12 | 337 | -0.046273 |
| 5 5 5 5 | 1 1 2 2 | 26 26 | 351 | 0.058795 |
| 6 5 2 1 | 1 1 1 3 | 19 13 | 1067 | 0.053937 |
| 7 5 3 1 | 1 1 1 3 | 22 13 | 1127 | 0.053937 |
| 1 5 5 1 | 2 1 2 3 | 31 13 | 1361 | -0.046326 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9655
Printed all single excitations greater than 0.196025
Printed all double excitations greater than 0.039678
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.4206 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4447 %
Double Excitation Contribution : 4.5553 %
||T1||/||T2|| : 4.5774
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 11 | | 0.920100 |
| 5 5 | 1 2 | 26 | | 0.268513 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 11 11 | 66 | -0.048441 |
| 1 1 1 1 | 2 1 3 3 | 12 11 | 77 | -0.052133 |
| 6 5 2 1 | 1 1 1 3 | 19 13 | 1067 | 0.042804 |
| 7 5 3 1 | 1 1 1 3 | 22 13 | 1127 | 0.042804 |
| 1 5 5 1 | 1 1 2 3 | 30 13 | 1331 | 0.048267 |
| 1 6 5 2 | 1 1 2 1 | 30 19 | 1337 | 0.070944 |
| 1 6 5 2 | 1 2 2 1 | 30 20 | 1338 | -0.045357 |
| 1 7 5 3 | 1 1 2 1 | 30 22 | 1340 | 0.070944 |
| 1 7 5 3 | 1 2 2 1 | 30 23 | 1341 | -0.045357 |
| 1 1 5 5 | 2 1 2 2 | 31 30 | 1378 | -0.047248 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9727
Printed all single excitations greater than 0.195392
Printed all double excitations greater than 0.042686
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.7188 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3751 %
Double Excitation Contribution : 4.6249 %
||T1||/||T2|| : 4.5412
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 12 | | 0.946130 |
+-----------------------------------------------------------------------------+
| 6 2 5 1 | 1 1 2 3 | 16 5 | 621 | 0.058158 |
| 7 3 5 1 | 1 1 2 3 | 16 5 | 792 | 0.058158 |
| 1 6 5 2 | 2 1 2 1 | 31 19 | 1367 | 0.064394 |
| 1 6 5 2 | 2 2 2 1 | 31 20 | 1368 | -0.044052 |
| 1 7 5 3 | 2 1 2 1 | 31 22 | 1370 | 0.064394 |
| 1 7 5 3 | 2 2 2 1 | 31 23 | 1371 | -0.044052 |
| 1 1 5 5 | 2 2 2 2 | 31 31 | 1379 | -0.049662 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9574
Printed all single excitations greater than 0.195320
Printed all double excitations greater than 0.043011
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3959
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 0.7887470455 21.4628989007
2 0.9550661984 25.9886732713
3 1.0091521973 27.4604281657
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -106.932497170694219
@@ 1 2 -106.766178017810375
@@ 1 3 -106.712092018985942
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.4629 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3970 %
Double Excitation Contribution (+/-): 0.1281 % / 0.4749 %
||T1||/||T2|| : 12.8385
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 11 | | -0.476861 |
| 5 5 | 1 2 | 26 | | 0.847620 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 2 3 | 26 11 | (+) 336 | -0.016328 |
| 5 1 5 1 | 1 2 2 3 | 26 12 | (-) 337 | 0.016264 |
| 6 5 2 1 | 1 1 1 3 | 19 13 | (-) 1067 | 0.017597 |
| 7 5 3 1 | 1 1 1 3 | 22 13 | (-) 1127 | 0.017597 |
| 1 5 5 1 | 2 1 2 3 | 31 13 | (-) 1361 | -0.016558 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9733
Printed all single excitations greater than 0.199396
Printed all double excitations greater than 0.015531
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.9887 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5241 %
Double Excitation Contribution (+/-): 0.3227 % / 1.1532 %
||T1||/||T2|| : 8.1703
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 11 | | 0.872142 |
| 5 5 | 1 2 | 26 | | 0.438405 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 2 3 | 26 11 | (-) 336 | 0.039420 |
| 6 5 2 1 | 1 1 1 3 | 19 13 | (-) 1067 | 0.026160 |
| 7 5 3 1 | 1 1 1 3 | 22 13 | (-) 1127 | 0.026160 |
| 1 6 5 2 | 1 1 2 1 | 30 19 | (-) 1337 | -0.035008 |
| 1 7 5 3 | 1 1 2 1 | 30 22 | (-) 1340 | -0.035008 |
| 1 1 5 5 | 2 1 2 2 | 31 30 | (-) 1378 | -0.025351 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9792
Printed all single excitations greater than 0.198519
Printed all double excitations greater than 0.024298
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.4604 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6526 %
Double Excitation Contribution (+/-): 0.3817 % / 0.9657 %
||T1||/||T2|| : 8.5567
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 12 | | 0.900724 |
| 2 2 | 1 1 | 16 | | -0.227649 |
| 3 3 | 1 1 | 18 | | -0.227649 |
| 5 5 | 1 2 | 26 | | 0.245415 |
+-----------------------------------------------------------------------------+
| 1 6 5 2 | 2 1 2 1 | 31 19 | (-) 1367 | -0.031404 |
| 1 7 5 3 | 2 1 2 1 | 31 22 | (-) 1370 | -0.031404 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9885
Printed all single excitations greater than 0.198648
Printed all double excitations greater than 0.023216
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1638
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 0.6699457658 18.2301516337
2 0.9044184162 24.6104770098
3 1.2043220500 32.7712700161
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -107.051298450410357
@@ 2 2 -106.816825800035900
@@ 2 3 -106.516922166200459
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.2302 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6667 %
Double Excitation Contribution : 4.3333 %
||T1||/||T2|| : 4.6986
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 16 | | 0.969886 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.103782 |
| 6 5 1 1 | 1 6 2 2 | 4 12 | 944 | -0.049766 |
| 6 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.068565 |
| 6 5 1 1 | 1 6 3 2 | 7 12 | 947 | -0.043904 |
| 5 5 2 1 | 6 6 1 2 | 15 12 | 955 | -0.052518 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9815
Printed all single excitations greater than 0.195619
Printed all double excitations greater than 0.041633
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.6105 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0373 %
Double Excitation Contribution : 3.9627 %
||T1||/||T2|| : 4.9230
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 5 | | 0.975408 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 4 3 1 2 | 10 8 | 136 | -0.073277 |
| 1 5 2 5 | 3 2 1 2 | 9 27 | 477 | 0.042442 |
| 6 1 1 5 | 3 4 1 2 | 3 33 | 1363 | -0.044147 |
| 5 1 2 5 | 2 3 1 2 | 11 32 | 1351 | 0.061431 |
| 5 1 2 5 | 3 3 1 2 | 12 32 | 1352 | -0.041509 |
| 5 1 2 5 | 5 3 1 2 | 14 32 | 1354 | 0.063899 |
| 5 1 2 5 | 6 3 1 2 | 15 32 | 1355 | -0.042080 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9858
Printed all single excitations greater than 0.195997
Printed all double excitations greater than 0.039813
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 32.7713 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7796 %
Double Excitation Contribution : 4.2204 %
||T1||/||T2|| : 4.7639
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 | 7 | | 0.974270 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 2 2 3 | 4 12 | 202 | 0.059159 |
| 2 1 1 1 | 2 2 3 3 | 6 12 | 204 | 0.046333 |
| 6 1 5 1 | 2 1 2 3 | 17 11 | 197 | -0.076729 |
| 6 1 5 1 | 2 2 1 3 | 14 12 | 212 | 0.068432 |
| 1 5 2 5 | 2 2 1 2 | 8 27 | 476 | 0.055092 |
| 5 5 2 1 | 5 6 1 2 | 14 12 | 954 | 0.053817 |
| 8 5 3 1 | 1 5 1 3 | 16 17 | 1056 | 0.049767 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9868
Printed all single excitations greater than 0.195734
Printed all double excitations greater than 0.041087
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3258
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 0.5679197565 15.4538826941
2 0.8768027984 23.8590178237
3 1.1866627659 32.2907364502
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -107.153324459751715
@@ 2 2 -106.844441417833394
@@ 2 3 -106.534581450349833
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.4539 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1704 %
Double Excitation Contribution (+/-): 0.1457 % / 0.6839 %
||T1||/||T2|| : 10.9334
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 16 | | 0.980598 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.018503 |
| 6 5 1 1 | 1 6 2 2 | 4 12 | (-) 944 | 0.019956 |
| 6 5 1 1 | 3 6 2 2 | 6 12 | (+) 946 | 0.018625 |
| 6 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.033585 |
| 6 5 1 1 | 1 6 3 2 | 7 12 | (-) 947 | 0.022112 |
| 5 5 2 1 | 6 6 1 2 | 15 12 | (-) 955 | 0.024886 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9823
Printed all single excitations greater than 0.199169
Printed all double excitations greater than 0.018216
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.8590 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9261 %
Double Excitation Contribution (+/-): 0.2115 % / 0.8623 %
||T1||/||T2|| : 9.5979
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 5 | | 0.986819 |
+-----------------------------------------------------------------------------+
| 6 1 1 5 | 3 4 1 2 | 3 33 | (-) 1363 | 0.025376 |
| 5 1 2 5 | 2 3 1 2 | 11 32 | (-) 1351 | -0.032296 |
| 5 1 2 5 | 5 3 1 2 | 14 32 | (-) 1354 | -0.031922 |
| 5 1 2 5 | 6 3 1 2 | 15 32 | (-) 1355 | 0.020757 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9884
Printed all single excitations greater than 0.198923
Printed all double excitations greater than 0.020726
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 32.2907 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9320 %
Double Excitation Contribution (+/-): 0.1600 % / 0.9079 %
||T1||/||T2|| : 9.6247
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 | 7 | | 0.986475 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 2 2 3 | 4 12 | (-) 202 | -0.025917 |
| 2 1 1 1 | 2 2 3 3 | 6 12 | (-) 204 | -0.023956 |
| 6 1 5 1 | 2 1 2 3 | 17 11 | (-) 197 | 0.028352 |
| 6 1 5 1 | 2 2 1 3 | 14 12 | (-) 212 | -0.036951 |
| 1 5 2 5 | 2 2 1 2 | 8 27 | (-) 476 | 0.030193 |
| 5 5 2 1 | 5 6 1 2 | 14 12 | (-) 954 | 0.023946 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9890
Printed all single excitations greater than 0.198929
Printed all double excitations greater than 0.020669
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1638
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 0.6699457658 18.2301516337
2 0.9044184162 24.6104770098
3 1.2043220500 32.7712700161
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -107.051298450410357
@@ 3 2 -106.816825800035900
@@ 3 3 -106.516922166200459
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.2302 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6667 %
Double Excitation Contribution : 4.3333 %
||T1||/||T2|| : 4.6986
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 16 | | 0.969886 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.068565 |
| 7 5 1 1 | 1 6 2 2 | 4 12 | 944 | -0.043904 |
| 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.103782 |
| 7 5 1 1 | 1 6 3 2 | 7 12 | 947 | -0.049766 |
| 5 5 3 1 | 5 6 1 2 | 15 12 | 955 | -0.052518 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9815
Printed all single excitations greater than 0.195619
Printed all double excitations greater than 0.041633
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.6105 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0373 %
Double Excitation Contribution : 3.9627 %
||T1||/||T2|| : 4.9230
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 5 | | 0.975408 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 3 3 1 2 | 10 8 | 136 | -0.073277 |
| 1 5 3 5 | 2 2 1 2 | 9 27 | 477 | 0.042442 |
| 7 1 1 5 | 3 4 1 2 | 3 33 | 1363 | -0.044147 |
| 5 1 3 5 | 1 3 1 2 | 11 32 | 1351 | 0.063899 |
| 5 1 3 5 | 2 3 1 2 | 12 32 | 1352 | -0.042080 |
| 5 1 3 5 | 4 3 1 2 | 14 32 | 1354 | 0.061431 |
| 5 1 3 5 | 5 3 1 2 | 15 32 | 1355 | -0.041509 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9858
Printed all single excitations greater than 0.195997
Printed all double excitations greater than 0.039813
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 32.7713 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7796 %
Double Excitation Contribution : 4.2204 %
||T1||/||T2|| : 4.7639
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 | 8 | | 0.974270 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 4 1 3 | 1 14 | 235 | 0.059159 |
| 1 1 3 1 | 5 3 1 3 | 12 13 | 228 | -0.076729 |
| 1 1 3 1 | 2 4 1 3 | 9 14 | 243 | 0.068432 |
| 7 1 5 1 | 2 3 2 3 | 17 13 | 233 | 0.046333 |
| 1 5 3 5 | 1 2 1 2 | 8 27 | 476 | 0.055092 |
| 5 5 3 1 | 4 6 1 2 | 14 12 | 954 | 0.053817 |
| 8 6 2 2 | 1 1 1 1 | 10 19 | 1090 | 0.049767 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9868
Printed all single excitations greater than 0.195734
Printed all double excitations greater than 0.041087
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3258
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 0.5679197565 15.4538826941
2 0.8768027984 23.8590178237
3 1.1866627659 32.2907364502
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -107.153324459751730
@@ 3 2 -106.844441417833380
@@ 3 3 -106.534581450349833
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.4539 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1704 %
Double Excitation Contribution (+/-): 0.1457 % / 0.6839 %
||T1||/||T2|| : 10.9334
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 16 | | 0.980598 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.033585 |
| 7 5 1 1 | 1 6 2 2 | 4 12 | (-) 944 | 0.022112 |
| 7 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.018503 |
| 7 5 1 1 | 1 6 3 2 | 7 12 | (-) 947 | 0.019956 |
| 5 5 3 1 | 5 6 1 2 | 15 12 | (-) 955 | 0.024886 |
| 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | -0.018625 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9823
Printed all single excitations greater than 0.199169
Printed all double excitations greater than 0.018216
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.8590 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9261 %
Double Excitation Contribution (+/-): 0.2115 % / 0.8623 %
||T1||/||T2|| : 9.5979
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 5 | | 0.986819 |
+-----------------------------------------------------------------------------+
| 7 1 1 5 | 3 4 1 2 | 3 33 | (-) 1363 | 0.025376 |
| 5 1 3 5 | 1 3 1 2 | 11 32 | (-) 1351 | -0.031922 |
| 5 1 3 5 | 2 3 1 2 | 12 32 | (-) 1352 | 0.020757 |
| 5 1 3 5 | 4 3 1 2 | 14 32 | (-) 1354 | -0.032296 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9884
Printed all single excitations greater than 0.198923
Printed all double excitations greater than 0.020726
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 32.2907 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9320 %
Double Excitation Contribution (+/-): 0.1600 % / 0.9079 %
||T1||/||T2|| : 9.6247
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 | 8 | | 0.986475 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 4 1 3 | 1 14 | (-) 235 | -0.025917 |
| 1 1 3 1 | 5 3 1 3 | 12 13 | (-) 228 | 0.028352 |
| 1 1 3 1 | 2 4 1 3 | 9 14 | (-) 243 | -0.036951 |
| 7 1 5 1 | 2 3 2 3 | 17 13 | (-) 233 | -0.023956 |
| 1 5 3 5 | 1 2 1 2 | 8 27 | (-) 476 | 0.030193 |
| 5 5 3 1 | 4 6 1 2 | 14 12 | (-) 954 | 0.023946 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9890
Printed all single excitations greater than 0.198929
Printed all double excitations greater than 0.020669
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1386
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 1.1342299448 30.8639668112
2 1.1380297373 30.9673644245
3 1.2371359325 33.6641811801
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.587014271406503
@@ 4 2 -106.583214478920354
@@ 4 3 -106.484108283704757
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 30.8640 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7065 %
Double Excitation Contribution : 3.2935 %
||T1||/||T2|| : 5.4188
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 | 6 | | 0.695355 |
| 3 2 | 1 1 | 4 | | 0.695355 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 3 1 3 | 1 13 | 433 | 0.040213 |
| 4 1 1 1 | 1 3 3 3 | 3 13 | 435 | 0.038205 |
| 8 3 5 3 | 1 2 2 1 | 9 19 | 495 | 0.038205 |
| 4 5 1 5 | 1 1 2 1 | 2 20 | 497 | 0.040213 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9865
Printed all single excitations greater than 0.196679
Printed all double excitations greater than 0.036296
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 30.9674 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6047 %
Double Excitation Contribution : 3.3953 %
||T1||/||T2|| : 5.3341
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 | 6 | | -0.694999 |
| 3 2 | 1 1 | 4 | | 0.694999 |
+-----------------------------------------------------------------------------+
| 7 2 5 1 | 1 1 2 3 | 16 5 | 88 | 0.036929 |
| 3 6 1 5 | 1 1 3 2 | 5 16 | 275 | -0.036929 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9843
Printed all single excitations greater than 0.196575
Printed all double excitations greater than 0.036853
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 33.6642 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.5664 %
Double Excitation Contribution : 99.4336 %
||T1||/||T2|| : 0.0755
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 3 | 3 | | -0.061776 |
| 8 5 | 1 2 | 9 | | 0.042607 |
+-----------------------------------------------------------------------------+
| 7 6 5 5 | 1 1 2 2 | 16 16 | 286 | -0.686475 |
| 7 6 1 1 | 1 1 3 3 | 7 7 | 730 | 0.668573 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9612
Printed all single excitations greater than 0.015051
Printed all double excitations greater than 0.199433
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2763
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 1.1128232735 30.2814616528
2 1.1394859467 31.0069898987
3 1.2095393501 32.9132399726
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.608420942743152
@@ 4 2 -106.581758269491871
@@ 4 3 -106.511704866138501
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 30.2815 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1035 %
Double Excitation Contribution (+/-): 0.1471 % / 0.7493 %
||T1||/||T2|| : 10.5143
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 | 6 | | 0.703858 |
| 3 2 | 1 1 | 4 | | 0.703858 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 2 | 4 3 | (-) 40 | 0.004145 |
| 3 2 1 1 | 2 1 3 2 | 6 3 | (-) 42 | -0.004545 |
| 3 2 1 1 | 1 2 2 2 | 3 4 | (-) 57 | -0.004145 |
| 3 2 1 1 | 2 1 3 3 | 6 5 | (-) 78 | -0.005130 |
| 3 2 1 1 | 1 2 2 3 | 3 6 | (-) 93 | 0.004545 |
| 3 2 1 1 | 1 2 3 3 | 5 6 | (-) 95 | 0.005130 |
| 4 2 2 1 | 1 1 1 3 | 7 5 | (-) 79 | 0.005164 |
| 1 2 3 1 | 2 1 1 2 | 9 3 | (-) 45 | 0.008449 |
| 1 2 3 1 | 5 1 1 2 | 12 3 | (+) 48 | 0.005706 |
| 1 2 3 1 | 5 1 1 2 | 12 3 | (-) 48 | -0.010970 |
| 1 2 3 1 | 1 1 1 3 | 8 5 | (-) 80 | -0.006770 |
| 1 2 3 1 | 5 1 1 3 | 12 5 | (-) 84 | -0.004842 |
| 7 2 5 1 | 1 1 2 2 | 16 3 | (+) 52 | 0.006505 |
| 7 2 5 1 | 1 1 2 2 | 16 3 | (-) 52 | -0.011394 |
| 7 2 5 1 | 2 1 2 2 | 17 3 | (+) 53 | -0.003854 |
| 7 2 5 1 | 2 1 2 2 | 17 3 | (-) 53 | 0.007784 |
| 7 2 5 1 | 1 1 2 3 | 16 5 | (-) 88 | -0.016494 |
| 7 2 5 1 | 2 1 2 3 | 17 5 | (-) 89 | 0.007279 |
| 3 1 1 2 | 1 1 2 1 | 3 7 | (+) 111 | 0.005706 |
| 3 1 1 2 | 1 1 2 1 | 3 7 | (-) 111 | 0.010970 |
| 3 1 1 2 | 1 1 3 1 | 5 7 | (-) 113 | 0.004842 |
| 3 1 1 2 | 1 2 3 1 | 5 8 | (-) 131 | -0.005164 |
| 3 1 1 2 | 1 3 3 1 | 5 9 | (-) 149 | 0.006770 |
| 3 1 1 2 | 1 4 2 1 | 3 10 | (-) 165 | 0.008449 |
| 1 1 3 2 | 1 1 1 1 | 8 7 | (-) 116 | 0.004108 |
| 1 1 3 2 | 2 3 1 1 | 9 9 | (-) 153 | 0.006993 |
| 1 1 3 2 | 5 3 1 1 | 12 9 | (-) 156 | -0.004108 |
| 1 1 3 2 | 1 4 1 1 | 8 10 | (+) 170 | 0.008395 |
| 1 1 3 2 | 1 4 1 1 | 8 10 | (-) 170 | 0.006993 |
| 7 1 5 2 | 1 2 2 1 | 16 8 | (+) 142 | -0.006130 |
| 7 1 5 2 | 1 3 2 1 | 16 9 | (+) 160 | 0.010449 |
| 7 1 5 2 | 1 3 2 1 | 16 9 | (-) 160 | -0.015009 |
| 3 6 1 5 | 1 1 2 2 | 3 16 | (+) 273 | 0.006505 |
| 3 6 1 5 | 1 1 2 2 | 3 16 | (-) 273 | 0.011394 |
| 3 6 1 5 | 1 1 3 2 | 5 16 | (-) 275 | 0.016494 |
| 3 6 1 5 | 1 2 2 2 | 3 17 | (+) 291 | -0.003854 |
| 3 6 1 5 | 1 2 2 2 | 3 17 | (-) 291 | -0.007784 |
| 3 6 1 5 | 1 2 3 2 | 5 17 | (-) 293 | -0.007279 |
| 4 6 2 5 | 1 1 1 2 | 7 16 | (+) 277 | -0.006130 |
| 1 6 3 5 | 1 1 1 2 | 8 16 | (+) 278 | 0.010449 |
| 1 6 3 5 | 1 1 1 2 | 8 16 | (-) 278 | 0.015009 |
| 4 1 1 1 | 1 2 1 3 | 1 12 | (-) 424 | 0.005955 |
| 4 1 1 1 | 1 2 2 3 | 2 12 | (+) 425 | 0.003982 |
| 4 1 1 1 | 1 2 2 3 | 2 12 | (-) 425 | 0.006964 |
| 4 1 1 1 | 1 2 3 3 | 3 12 | (+) 426 | -0.004273 |
| 4 1 1 1 | 1 3 1 3 | 1 13 | (-) 433 | -0.015874 |
| 4 1 1 1 | 1 3 2 3 | 2 13 | (-) 434 | 0.004545 |
| 4 1 1 1 | 1 3 3 3 | 3 13 | (-) 435 | -0.014399 |
| 4 1 1 1 | 1 4 2 3 | 2 14 | (+) 443 | 0.010031 |
| 4 1 1 1 | 1 4 2 3 | 2 14 | (-) 443 | -0.016682 |
| 4 1 1 1 | 1 4 3 3 | 3 14 | (+) 444 | -0.005158 |
| 4 1 1 1 | 1 4 3 3 | 3 14 | (-) 444 | 0.008255 |
| 3 1 2 1 | 2 2 1 3 | 5 12 | (+) 428 | -0.011133 |
| 3 1 2 1 | 2 2 1 3 | 5 12 | (-) 428 | 0.014072 |
| 3 1 2 1 | 1 4 1 3 | 4 14 | (-) 445 | 0.004633 |
| 3 1 2 1 | 2 4 1 3 | 5 14 | (-) 446 | 0.005283 |
| 2 1 3 1 | 1 2 1 3 | 6 12 | (-) 429 | 0.011662 |
| 2 1 3 1 | 2 2 1 3 | 7 12 | (-) 430 | 0.004331 |
| 8 1 5 1 | 1 1 2 3 | 9 11 | (+) 423 | 0.005007 |
| 4 3 1 3 | 1 2 1 1 | 1 19 | (+) 487 | -0.003982 |
| 4 3 1 3 | 1 2 1 1 | 1 19 | (-) 487 | -0.006964 |
| 4 3 1 3 | 1 2 2 1 | 2 19 | (+) 488 | -0.004273 |
| 3 3 2 3 | 1 2 1 1 | 4 19 | (+) 490 | -0.011133 |
| 3 3 2 3 | 1 2 1 1 | 4 19 | (-) 490 | 0.014072 |
| 3 3 2 3 | 2 2 1 1 | 5 19 | (-) 491 | 0.011662 |
| 2 3 3 3 | 1 2 1 1 | 6 19 | (-) 492 | -0.004331 |
| 8 3 5 3 | 1 1 1 1 | 8 18 | (+) 485 | 0.005007 |
| 8 3 5 3 | 1 1 2 1 | 9 18 | (-) 486 | 0.005955 |
| 8 3 5 3 | 1 2 2 1 | 9 19 | (-) 495 | -0.014399 |
| 4 5 1 5 | 1 1 2 1 | 2 20 | (-) 497 | -0.015874 |
| 4 5 1 5 | 1 1 3 1 | 3 20 | (-) 498 | 0.004545 |
| 4 5 1 5 | 1 2 1 1 | 1 21 | (+) 505 | 0.010031 |
| 4 5 1 5 | 1 2 1 1 | 1 21 | (-) 505 | -0.016682 |
| 4 5 1 5 | 1 2 2 1 | 2 21 | (+) 506 | -0.005158 |
| 4 5 1 5 | 1 2 2 1 | 2 21 | (-) 506 | 0.008255 |
| 4 5 1 5 | 1 2 3 1 | 3 21 | (-) 507 | 0.004633 |
| 3 5 2 5 | 1 2 1 1 | 4 21 | (-) 508 | -0.005283 |
| 8 6 2 1 | 1 1 1 3 | 10 7 | (-) 733 | -0.005529 |
| 5 6 3 1 | 1 1 1 3 | 11 7 | (-) 734 | 0.005842 |
| 3 6 5 1 | 1 1 2 2 | 19 4 | (-) 682 | 0.005211 |
| 3 6 5 1 | 1 2 2 2 | 19 5 | (-) 702 | -0.004240 |
| 3 6 5 1 | 1 1 2 3 | 19 7 | (-) 742 | 0.017213 |
| 3 6 5 1 | 1 2 2 3 | 19 8 | (-) 762 | -0.008276 |
| 7 5 1 2 | 1 2 3 1 | 7 11 | (-) 810 | 0.005529 |
| 7 5 1 2 | 1 3 3 1 | 7 12 | (-) 830 | -0.005842 |
| 3 5 5 2 | 1 1 2 1 | 19 10 | (-) 802 | 0.004403 |
| 3 5 5 2 | 1 2 2 1 | 19 11 | (-) 822 | 0.004120 |
| 3 5 5 2 | 1 4 2 1 | 19 13 | (-) 862 | -0.004125 |
| 7 2 1 5 | 1 1 2 2 | 4 19 | (-) 967 | -0.005211 |
| 7 2 1 5 | 2 1 2 2 | 5 19 | (-) 968 | 0.004240 |
| 7 2 1 5 | 1 1 3 2 | 7 19 | (-) 970 | -0.017213 |
| 7 2 1 5 | 2 1 3 2 | 8 19 | (-) 971 | 0.008276 |
| 8 2 2 5 | 1 1 1 2 | 10 19 | (-) 973 | -0.004120 |
| 5 2 3 5 | 2 1 1 2 | 12 19 | (-) 975 | 0.004125 |
| 5 2 3 5 | 6 1 1 2 | 16 19 | (-) 979 | -0.004403 |
| 3 2 5 5 | 2 1 2 2 | 20 19 | (-) 983 | -0.006530 |
| 3 2 5 5 | 1 2 2 2 | 19 20 | (-) 1002 | 0.006530 |
| 8 5 1 1 | 1 1 1 3 | 1 13 | (-) 1136 | -0.005215 |
| 8 5 1 1 | 1 3 1 3 | 1 15 | (-) 1158 | -0.006674 |
| 8 5 1 1 | 1 3 2 3 | 2 15 | (-) 1159 | 0.005162 |
| 8 5 1 1 | 1 4 2 3 | 2 16 | (-) 1170 | 0.003926 |
| 7 5 2 1 | 2 5 1 2 | 5 11 | (-) 1118 | 0.006197 |
| 7 5 2 1 | 3 5 1 2 | 6 11 | (-) 1119 | -0.004481 |
| 7 5 2 1 | 1 6 1 2 | 4 12 | (+) 1128 | -0.006535 |
| 7 5 2 1 | 1 3 1 3 | 4 15 | (-) 1161 | -0.009829 |
| 7 5 2 1 | 2 3 1 3 | 5 15 | (-) 1162 | 0.007649 |
| 4 5 5 1 | 1 6 2 2 | 11 12 | (-) 1135 | -0.007596 |
| 6 6 3 2 | 2 2 1 1 | 8 20 | (-) 1220 | 0.006197 |
| 6 6 3 2 | 3 2 1 1 | 9 20 | (-) 1221 | -0.004481 |
| 8 7 1 3 | 1 1 3 1 | 3 22 | (-) 1237 | -0.007596 |
| 7 7 2 3 | 1 1 1 1 | 4 22 | (-) 1238 | -0.005215 |
| 7 7 2 3 | 1 3 1 1 | 4 24 | (+) 1260 | 0.006535 |
| 7 7 2 3 | 1 3 1 1 | 4 24 | (-) 1260 | -0.009829 |
| 7 7 2 3 | 2 3 1 1 | 5 24 | (-) 1261 | 0.007649 |
| 6 7 3 3 | 1 3 1 1 | 7 24 | (-) 1263 | -0.006674 |
| 6 7 3 3 | 2 3 1 1 | 8 24 | (-) 1264 | 0.005162 |
| 7 1 2 5 | 2 1 1 1 | 5 25 | (-) 1272 | 0.003926 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9995
Printed all single excitations greater than 0.199102
Printed all double excitations greater than 0.003787
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 31.0070 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9963 %
Double Excitation Contribution (+/-): 0.1555 % / 0.8482 %
||T1||/||T2|| : 9.9315
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 | 6 | | -0.703549 |
| 3 2 | 1 1 | 4 | | 0.703549 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 3 3 | (-) 39 | -0.009481 |
| 3 2 1 1 | 2 1 2 2 | 4 3 | (-) 40 | 0.004289 |
| 3 2 1 1 | 1 1 3 2 | 5 3 | (-) 41 | 0.006048 |
| 3 2 1 1 | 2 1 3 2 | 6 3 | (-) 42 | -0.004658 |
| 3 2 1 1 | 1 2 2 2 | 3 4 | (-) 57 | 0.004289 |
| 3 2 1 1 | 1 1 2 3 | 3 5 | (+) 75 | 0.007359 |
| 3 2 1 1 | 1 1 2 3 | 3 5 | (-) 75 | 0.006048 |
| 3 2 1 1 | 1 1 3 3 | 5 5 | (-) 77 | 0.004669 |
| 3 2 1 1 | 2 1 3 3 | 6 5 | (-) 78 | -0.005318 |
| 3 2 1 1 | 1 2 2 3 | 3 6 | (-) 93 | -0.004658 |
| 3 2 1 1 | 1 2 3 3 | 5 6 | (-) 95 | -0.005318 |
| 4 2 2 1 | 1 1 1 3 | 7 5 | (-) 79 | 0.005458 |
| 1 2 3 1 | 2 1 1 2 | 9 3 | (-) 45 | 0.008762 |
| 1 2 3 1 | 5 1 1 2 | 12 3 | (+) 48 | 0.004099 |
| 1 2 3 1 | 5 1 1 2 | 12 3 | (-) 48 | -0.008762 |
| 1 2 3 1 | 1 1 1 3 | 8 5 | (-) 80 | -0.007221 |
| 7 2 5 1 | 1 1 2 2 | 16 3 | (+) 52 | 0.007578 |
| 7 2 5 1 | 1 1 2 2 | 16 3 | (-) 52 | -0.012750 |
| 7 2 5 1 | 2 1 2 2 | 17 3 | (-) 53 | 0.008050 |
| 7 2 5 1 | 1 1 2 3 | 16 5 | (-) 88 | -0.017848 |
| 7 2 5 1 | 2 1 2 3 | 17 5 | (-) 89 | 0.007403 |
| 3 1 1 2 | 1 1 2 1 | 3 7 | (+) 111 | -0.004099 |
| 3 1 1 2 | 1 1 2 1 | 3 7 | (-) 111 | -0.008762 |
| 3 1 1 2 | 1 2 3 1 | 5 8 | (-) 131 | 0.005458 |
| 3 1 1 2 | 1 3 3 1 | 5 9 | (-) 149 | -0.007221 |
| 3 1 1 2 | 1 4 2 1 | 3 10 | (-) 165 | -0.008762 |
| 4 1 2 2 | 1 3 1 1 | 7 9 | (+) 151 | 0.004597 |
| 4 1 2 2 | 1 3 1 1 | 7 9 | (-) 151 | -0.004678 |
| 1 1 3 2 | 1 1 1 1 | 8 7 | (-) 116 | 0.004796 |
| 1 1 3 2 | 1 2 1 1 | 8 8 | (-) 134 | -0.004678 |
| 1 1 3 2 | 1 3 1 1 | 8 9 | (-) 152 | 0.005879 |
| 1 1 3 2 | 2 3 1 1 | 9 9 | (-) 153 | -0.004796 |
| 1 1 3 2 | 5 3 1 1 | 12 9 | (-) 156 | 0.004796 |
| 1 1 3 2 | 1 4 1 1 | 8 10 | (-) 170 | 0.004796 |
| 1 1 3 2 | 1 5 1 1 | 8 11 | (+) 188 | 0.004161 |
| 7 1 5 2 | 1 2 2 1 | 16 8 | (+) 142 | 0.006308 |
| 7 1 5 2 | 1 3 2 1 | 16 9 | (+) 160 | -0.011878 |
| 7 1 5 2 | 1 3 2 1 | 16 9 | (-) 160 | 0.016240 |
| 7 1 5 2 | 2 3 2 1 | 17 9 | (-) 161 | -0.004090 |
| 3 6 1 5 | 1 1 2 2 | 3 16 | (+) 273 | -0.007578 |
| 3 6 1 5 | 1 1 2 2 | 3 16 | (-) 273 | -0.012750 |
| 3 6 1 5 | 1 1 3 2 | 5 16 | (-) 275 | -0.017848 |
| 3 6 1 5 | 1 2 2 2 | 3 17 | (-) 291 | 0.008050 |
| 3 6 1 5 | 1 2 3 2 | 5 17 | (-) 293 | 0.007403 |
| 4 6 2 5 | 1 1 1 2 | 7 16 | (+) 277 | -0.006308 |
| 1 6 3 5 | 1 1 1 2 | 8 16 | (+) 278 | 0.011878 |
| 1 6 3 5 | 1 1 1 2 | 8 16 | (-) 278 | 0.016240 |
| 1 6 3 5 | 1 2 1 2 | 8 17 | (-) 296 | -0.004090 |
| 4 1 1 1 | 1 1 2 2 | 2 6 | (-) 371 | -0.006986 |
| 4 1 1 1 | 1 2 1 3 | 1 12 | (-) 424 | 0.006411 |
| 4 1 1 1 | 1 2 2 3 | 2 12 | (+) 425 | 0.004099 |
| 4 1 1 1 | 1 2 2 3 | 2 12 | (-) 425 | 0.006986 |
| 4 1 1 1 | 1 2 3 3 | 3 12 | (+) 426 | -0.004321 |
| 4 1 1 1 | 1 3 1 3 | 1 13 | (-) 433 | -0.018432 |
| 4 1 1 1 | 1 3 2 3 | 2 13 | (-) 434 | 0.004579 |
| 4 1 1 1 | 1 3 3 3 | 3 13 | (-) 435 | -0.015899 |
| 4 1 1 1 | 1 4 2 3 | 2 14 | (+) 443 | 0.009650 |
| 4 1 1 1 | 1 4 2 3 | 2 14 | (-) 443 | -0.016654 |
| 4 1 1 1 | 1 4 3 3 | 3 14 | (+) 444 | -0.004974 |
| 4 1 1 1 | 1 4 3 3 | 3 14 | (-) 444 | 0.008150 |
| 3 1 2 1 | 1 1 1 2 | 4 6 | (-) 373 | 0.006986 |
| 3 1 2 1 | 2 2 1 3 | 5 12 | (+) 428 | -0.010799 |
| 3 1 2 1 | 2 2 1 3 | 5 12 | (-) 428 | 0.013927 |
| 3 1 2 1 | 1 4 1 3 | 4 14 | (-) 445 | 0.004723 |
| 3 1 2 1 | 2 4 1 3 | 5 14 | (-) 446 | 0.005382 |
| 2 1 3 1 | 1 4 1 2 | 6 9 | (-) 402 | -0.004385 |
| 2 1 3 1 | 1 2 1 3 | 6 12 | (-) 429 | 0.011551 |
| 2 1 3 1 | 2 2 1 3 | 7 12 | (-) 430 | 0.004385 |
| 8 1 5 1 | 1 4 1 2 | 8 9 | (-) 404 | 0.004385 |
| 8 1 5 1 | 1 1 2 3 | 9 11 | (+) 423 | 0.005140 |
| 4 3 1 3 | 1 2 1 1 | 1 19 | (+) 487 | 0.004099 |
| 4 3 1 3 | 1 2 1 1 | 1 19 | (-) 487 | 0.006986 |
| 4 3 1 3 | 1 2 2 1 | 2 19 | (+) 488 | 0.004321 |
| 3 3 2 3 | 1 2 1 1 | 4 19 | (+) 490 | 0.010799 |
| 3 3 2 3 | 1 2 1 1 | 4 19 | (-) 490 | -0.013927 |
| 3 3 2 3 | 2 2 1 1 | 5 19 | (-) 491 | -0.011551 |
| 2 3 3 3 | 1 2 1 1 | 6 19 | (-) 492 | 0.004385 |
| 8 3 5 3 | 1 1 1 1 | 8 18 | (+) 485 | -0.005140 |
| 8 3 5 3 | 1 1 2 1 | 9 18 | (-) 486 | -0.006411 |
| 8 3 5 3 | 1 2 2 1 | 9 19 | (-) 495 | 0.015899 |
| 4 5 1 5 | 1 1 2 1 | 2 20 | (-) 497 | 0.018432 |
| 4 5 1 5 | 1 1 3 1 | 3 20 | (-) 498 | -0.004579 |
| 4 5 1 5 | 1 2 1 1 | 1 21 | (+) 505 | -0.009650 |
| 4 5 1 5 | 1 2 1 1 | 1 21 | (-) 505 | 0.016654 |
| 4 5 1 5 | 1 2 2 1 | 2 21 | (+) 506 | 0.004974 |
| 4 5 1 5 | 1 2 2 1 | 2 21 | (-) 506 | -0.008150 |
| 4 5 1 5 | 1 2 3 1 | 3 21 | (-) 507 | -0.004723 |
| 4 5 1 5 | 1 5 3 2 | 3 30 | (-) 588 | -0.005382 |
| 3 5 2 5 | 1 2 1 1 | 4 21 | (-) 508 | 0.005382 |
| 3 5 2 5 | 2 5 1 2 | 5 30 | (-) 590 | 0.005382 |
| 7 6 1 1 | 1 1 3 3 | 7 7 | (-) 730 | 0.004391 |
| 8 6 2 1 | 1 1 1 3 | 10 7 | (-) 733 | -0.005707 |
| 5 6 3 1 | 1 1 1 3 | 11 7 | (-) 734 | 0.006104 |
| 3 6 5 1 | 1 1 2 2 | 19 4 | (-) 682 | -0.004968 |
| 3 6 5 1 | 1 1 2 3 | 19 7 | (-) 742 | -0.017418 |
| 3 6 5 1 | 1 2 2 3 | 19 8 | (-) 762 | 0.008215 |
| 7 5 1 2 | 1 2 3 1 | 7 11 | (-) 810 | -0.005707 |
| 7 5 1 2 | 1 3 3 1 | 7 12 | (-) 830 | 0.006104 |
| 3 5 5 2 | 1 2 2 1 | 19 11 | (-) 822 | -0.004222 |
| 3 5 5 2 | 1 4 2 1 | 19 13 | (-) 862 | 0.004211 |
| 7 2 1 5 | 1 1 2 2 | 4 19 | (-) 967 | -0.004968 |
| 7 2 1 5 | 1 1 3 2 | 7 19 | (-) 970 | -0.017418 |
| 7 2 1 5 | 2 1 3 2 | 8 19 | (-) 971 | 0.008215 |
| 8 2 2 5 | 1 1 1 2 | 10 19 | (-) 973 | -0.004222 |
| 5 2 3 5 | 2 1 1 2 | 12 19 | (-) 975 | 0.004211 |
| 3 2 5 5 | 2 1 2 2 | 20 19 | (-) 983 | -0.006800 |
| 3 2 5 5 | 1 2 2 2 | 19 20 | (-) 1002 | -0.006800 |
| 8 5 1 1 | 1 3 1 3 | 1 15 | (-) 1158 | -0.006320 |
| 8 5 1 1 | 1 3 2 3 | 2 15 | (-) 1159 | 0.005339 |
| 7 5 2 1 | 2 5 1 2 | 5 11 | (-) 1118 | 0.005885 |
| 7 5 2 1 | 3 5 1 2 | 6 11 | (-) 1119 | -0.004126 |
| 7 5 2 1 | 1 6 1 2 | 4 12 | (+) 1128 | -0.007641 |
| 7 5 2 1 | 1 6 1 2 | 4 12 | (-) 1128 | -0.004305 |
| 7 5 2 1 | 1 3 1 3 | 4 15 | (-) 1161 | -0.010930 |
| 7 5 2 1 | 2 3 1 3 | 5 15 | (-) 1162 | 0.009855 |
| 7 5 2 1 | 3 6 1 3 | 6 18 | (-) 1196 | 0.004245 |
| 4 5 5 1 | 1 6 2 2 | 11 12 | (-) 1135 | -0.007741 |
| 7 6 2 2 | 1 3 1 1 | 4 21 | (-) 1227 | 0.004305 |
| 6 6 3 2 | 2 2 1 1 | 8 20 | (-) 1220 | -0.005885 |
| 6 6 3 2 | 3 2 1 1 | 9 20 | (-) 1221 | 0.004126 |
| 8 7 1 3 | 1 1 3 1 | 3 22 | (-) 1237 | 0.007741 |
| 7 7 2 3 | 1 3 1 1 | 4 24 | (+) 1260 | -0.007641 |
| 7 7 2 3 | 1 3 1 1 | 4 24 | (-) 1260 | 0.010930 |
| 7 7 2 3 | 2 3 1 1 | 5 24 | (-) 1261 | -0.009855 |
| 6 7 3 3 | 1 3 1 1 | 7 24 | (-) 1263 | 0.006320 |
| 6 7 3 3 | 2 3 1 1 | 8 24 | (-) 1264 | -0.005339 |
| 7 1 2 5 | 3 3 1 1 | 6 27 | (-) 1295 | -0.004245 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9995
Printed all single excitations greater than 0.198994
Printed all double excitations greater than 0.004007
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 32.9132 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0032 %
Double Excitation Contribution (+/-): 1.0123 % / 98.9845 %
||T1||/||T2|| : 0.0057
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 | 6 | | -0.003676 |
| 2 3 | 2 1 | 7 | | 0.001642 |
| 3 2 | 1 1 | 4 | | 0.003676 |
| 3 2 | 2 1 | 5 | | -0.001642 |
+-----------------------------------------------------------------------------+
| 7 6 5 5 | 1 1 2 2 | 16 16 | (-) 286 | 0.680715 |
| 7 6 1 1 | 1 1 3 3 | 7 7 | (-) 730 | -0.668580 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9542
Printed all single excitations greater than 0.001139
Printed all double excitations greater than 0.199997
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1907
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 0.8594482424 23.3867763324
2 0.8632230550 23.4894942073
3 0.9562334782 26.0204365686
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -106.861795973842831
@@ 5 2 -106.858021161280192
@@ 5 3 -106.765010738079724
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.3868 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6479 %
Double Excitation Contribution : 3.3521 %
||T1||/||T2|| : 5.3696
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 19 | | 0.687175 |
| 7 3 | 1 1 | 22 | | -0.687175 |
+-----------------------------------------------------------------------------+
| 6 1 1 2 | 1 1 2 1 | 4 7 | 1178 | 0.067398 |
| 7 4 1 2 | 1 1 2 1 | 4 7 | 1538 | -0.067398 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9765
Printed all single excitations greater than 0.196619
Printed all double excitations greater than 0.036617
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.4895 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8568 %
Double Excitation Contribution : 4.1432 %
||T1||/||T2|| : 4.8100
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 2 | 30 | | -0.348813 |
| 5 1 | 1 3 | 13 | | 0.887755 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 3 2 2 3 | 9 12 | 383 | -0.075864 |
| 5 1 1 1 | 4 2 2 3 | 10 12 | 384 | -0.044385 |
| 7 1 3 1 | 3 2 1 3 | 24 12 | 398 | 0.086610 |
| 5 5 1 5 | 4 4 1 2 | 4 29 | 956 | -0.048097 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9630
Printed all single excitations greater than 0.195813
Printed all double excitations greater than 0.040710
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.0204 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7557 %
Double Excitation Contribution : 4.2443 %
||T1||/||T2|| : 4.7498
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 2 | 30 | | 0.746227 |
| 1 5 | 2 2 | 31 | | -0.302891 |
| 6 2 | 1 1 | 19 | | -0.377628 |
| 7 3 | 1 1 | 22 | | -0.377628 |
+-----------------------------------------------------------------------------+
| 1 2 5 2 | 1 2 1 1 | 25 17 | 569 | 0.070594 |
| 5 5 1 5 | 4 1 3 1 | 16 20 | 662 | 0.070594 |
| 5 5 1 5 | 1 3 2 2 | 7 28 | 925 | 0.066831 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9738
Printed all single excitations greater than 0.195710
Printed all double excitations greater than 0.041204
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3780
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 0.7733457259 21.0438076748
2 0.8024920109 21.8369184344
3 0.8220507222 22.3691380423
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -106.947898490329365
@@ 5 2 -106.918752205323059
@@ 5 3 -106.899193494019485
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.0438 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4960 %
Double Excitation Contribution (+/-): 0.1230 % / 0.3810 %
||T1||/||T2|| : 14.0510
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 2 | 30 | | -0.282748 |
| 5 1 | 1 3 | 13 | | 0.457754 |
| 6 2 | 1 1 | 19 | | 0.564139 |
| 7 3 | 1 1 | 22 | | 0.564139 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 5 2 1 3 | 5 12 | (+) 379 | -0.002843 |
| 5 1 1 1 | 3 2 2 3 | 9 12 | (-) 383 | 0.005562 |
| 5 1 1 1 | 4 2 2 3 | 10 12 | (-) 384 | 0.009680 |
| 5 1 1 1 | 2 2 3 3 | 14 12 | (-) 388 | -0.010645 |
| 5 1 1 1 | 3 2 3 3 | 15 12 | (-) 389 | -0.002868 |
| 5 1 1 1 | 4 2 3 3 | 16 12 | (-) 390 | -0.010645 |
| 5 1 1 1 | 5 2 3 3 | 17 12 | (-) 391 | -0.002868 |
| 5 1 1 1 | 6 3 1 3 | 6 13 | (-) 414 | 0.004003 |
| 6 1 2 1 | 3 3 1 3 | 21 13 | (-) 429 | -0.006459 |
| 7 1 3 1 | 3 2 1 3 | 24 12 | (-) 398 | -0.007824 |
| 1 1 5 1 | 1 2 1 3 | 25 12 | (-) 399 | 0.007614 |
| 1 1 5 1 | 2 2 1 3 | 26 12 | (+) 400 | -0.003778 |
| 6 2 2 2 | 2 2 1 1 | 20 17 | (-) 564 | -0.003755 |
| 7 2 3 2 | 1 2 1 1 | 22 17 | (+) 566 | 0.004150 |
| 7 2 3 2 | 2 2 1 1 | 23 17 | (+) 567 | -0.002864 |
| 1 2 5 2 | 1 2 1 1 | 25 17 | (+) 569 | -0.005567 |
| 1 2 5 2 | 1 2 1 1 | 25 17 | (-) 569 | 0.007654 |
| 1 2 5 2 | 4 2 1 1 | 28 17 | (+) 572 | 0.003357 |
| 1 2 5 2 | 4 2 1 1 | 28 17 | (-) 572 | -0.003556 |
| 1 2 5 2 | 1 2 2 1 | 30 17 | (-) 574 | -0.010959 |
| 1 2 5 2 | 3 2 2 1 | 32 17 | (-) 576 | -0.008713 |
| 5 3 1 3 | 1 1 2 1 | 7 18 | (-) 585 | 0.004669 |
| 5 3 1 3 | 2 1 2 1 | 8 18 | (-) 586 | 0.004306 |
| 5 3 1 3 | 3 2 1 1 | 3 19 | (-) 615 | -0.012557 |
| 5 3 1 3 | 4 2 1 1 | 4 19 | (-) 616 | 0.002946 |
| 7 3 3 3 | 1 1 1 1 | 22 18 | (-) 600 | 0.006350 |
| 7 3 3 3 | 2 1 1 1 | 23 18 | (+) 601 | -0.004064 |
| 7 3 3 3 | 2 1 1 1 | 23 18 | (-) 601 | 0.005355 |
| 1 3 5 3 | 4 1 1 1 | 28 18 | (-) 606 | 0.003005 |
| 5 5 1 5 | 5 1 2 1 | 11 20 | (-) 657 | -0.003755 |
| 5 5 1 5 | 1 1 3 1 | 13 20 | (+) 659 | -0.004150 |
| 5 5 1 5 | 2 1 3 1 | 14 20 | (+) 660 | -0.002864 |
| 5 5 1 5 | 4 1 3 1 | 16 20 | (+) 662 | -0.005567 |
| 5 5 1 5 | 4 1 3 1 | 16 20 | (-) 662 | 0.007654 |
| 5 5 1 5 | 1 2 3 1 | 13 21 | (-) 693 | 0.006350 |
| 5 5 1 5 | 2 2 3 1 | 14 21 | (+) 694 | -0.004064 |
| 5 5 1 5 | 2 2 3 1 | 14 21 | (-) 694 | 0.005355 |
| 5 5 1 5 | 6 2 3 1 | 18 21 | (+) 698 | 0.004165 |
| 5 5 1 5 | 1 3 2 2 | 7 28 | (-) 925 | 0.004389 |
| 5 5 1 5 | 2 3 2 2 | 8 28 | (-) 926 | -0.004163 |
| 5 5 1 5 | 4 4 1 2 | 4 29 | (-) 956 | -0.007569 |
| 6 5 2 5 | 1 1 1 1 | 19 20 | (+) 665 | 0.003357 |
| 6 5 2 5 | 1 1 1 1 | 19 20 | (-) 665 | -0.003556 |
| 6 5 2 5 | 3 1 1 1 | 21 20 | (+) 667 | 0.007857 |
| 6 5 2 5 | 3 1 1 1 | 21 20 | (-) 667 | -0.008713 |
| 6 5 2 5 | 1 2 1 1 | 19 21 | (+) 699 | 0.004020 |
| 6 5 2 5 | 3 2 1 1 | 21 21 | (-) 701 | 0.003005 |
| 7 5 3 5 | 1 1 1 1 | 22 20 | (+) 668 | -0.006105 |
| 7 5 3 5 | 2 1 1 1 | 23 20 | (-) 669 | -0.010959 |
| 7 5 3 5 | 2 3 1 2 | 23 28 | (-) 941 | 0.003789 |
| 1 5 5 5 | 3 1 2 1 | 32 20 | (-) 678 | 0.004669 |
| 1 5 5 5 | 4 1 2 1 | 33 20 | (-) 679 | 0.004306 |
| 1 5 5 5 | 4 2 1 1 | 28 21 | (-) 708 | -0.012557 |
| 1 5 5 5 | 5 2 1 1 | 29 21 | (-) 709 | 0.002946 |
| 1 5 5 5 | 3 2 1 2 | 27 27 | (-) 911 | -0.005860 |
| 1 5 5 5 | 2 2 2 2 | 31 27 | (-) 915 | 0.006942 |
| 1 5 5 5 | 4 2 2 2 | 33 27 | (-) 917 | 0.006942 |
| 1 5 5 5 | 4 3 1 2 | 28 28 | (-) 946 | 0.003598 |
| 1 5 5 5 | 5 3 1 2 | 29 28 | (-) 947 | 0.003972 |
| 1 5 5 5 | 1 3 2 2 | 30 28 | (-) 948 | 0.003598 |
| 1 5 5 5 | 2 3 2 2 | 31 28 | (-) 949 | 0.003972 |
| 6 2 1 1 | 3 2 1 2 | 3 4 | (-) 1117 | 0.009397 |
| 6 2 1 1 | 3 2 2 2 | 6 4 | (-) 1120 | -0.009397 |
| 6 2 1 1 | 1 1 1 3 | 1 5 | (-) 1135 | -0.003358 |
| 6 2 1 1 | 1 1 2 3 | 4 5 | (-) 1138 | 0.003358 |
| 5 2 2 1 | 1 2 1 2 | 10 4 | (-) 1124 | -0.005452 |
| 5 2 2 1 | 2 2 1 2 | 11 4 | (-) 1125 | 0.005728 |
| 5 2 2 1 | 5 2 1 3 | 14 6 | (-) 1168 | -0.003651 |
| 2 2 5 1 | 1 1 1 2 | 17 3 | (-) 1111 | -0.003782 |
| 2 2 5 1 | 2 1 1 2 | 18 3 | (-) 1112 | 0.003466 |
| 2 2 5 1 | 1 1 2 2 | 19 3 | (-) 1113 | 0.003110 |
| 2 2 5 1 | 2 1 2 2 | 20 3 | (-) 1114 | -0.003840 |
| 2 2 5 1 | 1 2 1 3 | 17 6 | (-) 1171 | 0.005175 |
| 2 2 5 1 | 2 2 2 3 | 20 6 | (-) 1174 | -0.005175 |
| 6 1 1 2 | 2 2 1 1 | 2 8 | (-) 1196 | -0.007774 |
| 6 1 1 2 | 1 3 3 1 | 7 9 | (+) 1221 | -0.007187 |
| 6 1 1 2 | 1 5 2 1 | 4 11 | (+) 1258 | 0.003428 |
| 5 1 2 2 | 5 5 1 1 | 14 11 | (+) 1268 | 0.003690 |
| 5 1 2 2 | 5 5 1 1 | 14 11 | (-) 1268 | -0.004449 |
| 2 1 5 2 | 2 3 1 1 | 18 9 | (+) 1232 | -0.009090 |
| 2 1 5 2 | 1 4 1 1 | 17 10 | (+) 1251 | 0.004473 |
| 5 4 2 3 | 3 1 1 1 | 12 12 | (-) 1286 | -0.007324 |
| 6 6 1 5 | 3 3 2 1 | 6 15 | (-) 1340 | 0.007324 |
| 5 6 2 5 | 1 3 1 2 | 10 18 | (+) 1404 | -0.003237 |
| 2 6 5 5 | 1 2 2 1 | 19 14 | (+) 1333 | 0.005938 |
| 2 6 5 5 | 2 3 1 2 | 18 18 | (-) 1412 | 0.004611 |
| 7 3 1 1 | 1 2 1 2 | 1 4 | (-) 1475 | -0.009397 |
| 7 3 1 1 | 1 2 2 2 | 4 4 | (-) 1478 | -0.009397 |
| 7 3 1 1 | 2 1 1 3 | 2 5 | (-) 1496 | 0.003358 |
| 8 3 2 1 | 1 2 1 2 | 10 4 | (-) 1484 | -0.005452 |
| 5 3 3 1 | 1 2 1 2 | 11 4 | (-) 1485 | 0.005728 |
| 5 3 3 1 | 4 2 1 3 | 14 6 | (-) 1528 | -0.003651 |
| 5 3 3 1 | 5 2 1 3 | 15 6 | (-) 1529 | -0.005175 |
| 3 3 5 1 | 1 1 1 2 | 17 3 | (-) 1471 | -0.003782 |
| 3 3 5 1 | 2 1 1 2 | 18 3 | (-) 1472 | 0.003466 |
| 3 3 5 1 | 1 1 2 2 | 19 3 | (-) 1473 | 0.003110 |
| 3 3 5 1 | 2 1 2 2 | 20 3 | (-) 1474 | -0.003840 |
| 3 3 5 1 | 1 2 2 2 | 19 4 | (-) 1493 | 0.003358 |
| 3 3 5 1 | 2 2 1 3 | 18 6 | (-) 1532 | -0.005175 |
| 7 1 1 3 | 2 1 1 1 | 2 8 | (-) 1556 | -0.007774 |
| 7 1 1 3 | 2 3 2 1 | 5 10 | (+) 1599 | -0.007187 |
| 7 1 1 3 | 2 5 1 1 | 2 12 | (+) 1636 | 0.003428 |
| 5 1 3 3 | 6 3 1 1 | 16 10 | (+) 1610 | -0.009090 |
| 5 1 3 3 | 5 4 1 1 | 15 11 | (+) 1629 | 0.004473 |
| 5 1 3 3 | 2 5 1 1 | 12 12 | (+) 1646 | 0.003690 |
| 5 1 3 3 | 2 5 1 1 | 12 12 | (-) 1646 | -0.004449 |
| 3 1 5 3 | 2 2 1 1 | 18 9 | (-) 1592 | 0.007324 |
| 7 7 1 5 | 1 1 1 1 | 1 13 | (+) 1655 | -0.005938 |
| 8 7 2 5 | 1 1 1 1 | 10 13 | (-) 1664 | 0.007324 |
| 5 7 3 5 | 1 3 1 2 | 11 18 | (+) 1765 | -0.003237 |
| 3 7 5 5 | 2 3 1 2 | 18 18 | (-) 1772 | 0.004611 |
| 6 4 3 1 | 1 1 1 3 | 7 3 | (+) 1803 | -0.004150 |
| 8 2 1 3 | 1 1 1 1 | 1 6 | (+) 1830 | -0.004150 |
| 8 2 1 3 | 1 1 3 1 | 3 6 | (+) 1832 | -0.007857 |
| 8 2 1 3 | 1 2 1 1 | 1 7 | (+) 1841 | -0.004165 |
| 8 2 1 3 | 1 2 2 1 | 2 7 | (+) 1842 | -0.004020 |
| 7 2 2 3 | 1 1 1 1 | 4 6 | (+) 1833 | 0.006105 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9644
Printed all single excitations greater than 0.199495
Printed all double excitations greater than 0.002840
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.8369 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2676 %
Double Excitation Contribution (+/-): 0.1407 % / 0.5917 %
||T1||/||T2|| : 11.6419
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 2 | 30 | | -0.433498 |
| 5 1 | 1 3 | 13 | | 0.696754 |
| 6 2 | 1 1 | 19 | | -0.375896 |
| 7 3 | 1 1 | 22 | | -0.375896 |
+-----------------------------------------------------------------------------+
| 5 3 1 3 | 6 1 1 1 | 6 18 | (-) 584 | 0.020315 |
| 1 5 5 5 | 2 1 2 1 | 31 20 | (-) 677 | 0.020315 |
| 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | -0.017518 |
| 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | -0.017518 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9785
Printed all single excitations greater than 0.199266
Printed all double excitations greater than 0.017116
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.3691 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4018 %
Double Excitation Contribution (+/-): 0.1206 % / 0.4776 %
||T1||/||T2|| : 12.8902
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 19 | | -0.690086 |
| 7 3 | 1 1 | 22 | | 0.690086 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 2 2 3 3 | 14 12 | (-) 388 | 0.003168 |
| 5 1 1 1 | 4 2 3 3 | 16 12 | (-) 390 | -0.003168 |
| 6 2 2 2 | 2 2 1 1 | 20 17 | (+) 564 | -0.004311 |
| 6 2 2 2 | 3 2 1 1 | 21 17 | (-) 565 | -0.004165 |
| 7 2 3 2 | 1 2 1 1 | 22 17 | (+) 566 | -0.005066 |
| 7 2 3 2 | 2 2 1 1 | 23 17 | (+) 567 | 0.003587 |
| 1 2 5 2 | 1 2 1 1 | 25 17 | (+) 569 | 0.008192 |
| 1 2 5 2 | 1 2 1 1 | 25 17 | (-) 569 | -0.013211 |
| 1 2 5 2 | 2 2 1 1 | 26 17 | (-) 570 | -0.003562 |
| 1 2 5 2 | 4 2 1 1 | 28 17 | (+) 572 | -0.003584 |
| 1 2 5 2 | 4 2 1 1 | 28 17 | (-) 572 | 0.004720 |
| 1 2 5 2 | 1 2 2 1 | 30 17 | (-) 574 | 0.013577 |
| 1 2 5 2 | 3 2 2 1 | 32 17 | (-) 576 | 0.012119 |
| 1 2 5 2 | 4 2 2 1 | 33 17 | (-) 577 | -0.009334 |
| 5 3 1 3 | 6 1 1 1 | 6 18 | (-) 584 | 0.011569 |
| 5 3 1 3 | 1 1 2 1 | 7 18 | (-) 585 | -0.004585 |
| 5 3 1 3 | 2 1 2 1 | 8 18 | (-) 586 | -0.005788 |
| 5 3 1 3 | 3 2 1 1 | 3 19 | (-) 615 | 0.006240 |
| 5 3 1 3 | 4 2 1 1 | 4 19 | (-) 616 | -0.005251 |
| 7 3 3 3 | 1 1 1 1 | 22 18 | (+) 600 | 0.003859 |
| 7 3 3 3 | 1 1 1 1 | 22 18 | (-) 600 | -0.004288 |
| 7 3 3 3 | 2 1 1 1 | 23 18 | (+) 601 | 0.004295 |
| 7 3 3 3 | 2 1 1 1 | 23 18 | (-) 601 | -0.006904 |
| 1 3 5 3 | 3 1 1 1 | 27 18 | (-) 605 | 0.003103 |
| 1 3 5 3 | 4 1 1 1 | 28 18 | (-) 606 | -0.003548 |
| 1 3 5 3 | 5 1 1 1 | 29 18 | (-) 607 | 0.006858 |
| 1 3 5 3 | 1 1 2 1 | 30 18 | (-) 608 | 0.005650 |
| 1 3 5 3 | 2 2 1 1 | 26 19 | (-) 638 | 0.003551 |
| 5 5 1 5 | 5 1 2 1 | 11 20 | (+) 657 | 0.004311 |
| 5 5 1 5 | 6 1 2 1 | 12 20 | (-) 658 | 0.004165 |
| 5 5 1 5 | 1 1 3 1 | 13 20 | (+) 659 | -0.005066 |
| 5 5 1 5 | 2 1 3 1 | 14 20 | (+) 660 | -0.003587 |
| 5 5 1 5 | 4 1 3 1 | 16 20 | (+) 662 | -0.008192 |
| 5 5 1 5 | 4 1 3 1 | 16 20 | (-) 662 | 0.013211 |
| 5 5 1 5 | 5 1 3 1 | 17 20 | (-) 663 | 0.003562 |
| 5 5 1 5 | 1 2 3 1 | 13 21 | (+) 693 | -0.003859 |
| 5 5 1 5 | 1 2 3 1 | 13 21 | (-) 693 | 0.004288 |
| 5 5 1 5 | 2 2 3 1 | 14 21 | (+) 694 | -0.004295 |
| 5 5 1 5 | 2 2 3 1 | 14 21 | (-) 694 | 0.006904 |
| 5 5 1 5 | 6 2 3 1 | 18 21 | (+) 698 | 0.004076 |
| 5 5 1 5 | 6 2 3 1 | 18 21 | (-) 698 | -0.006858 |
| 5 5 1 5 | 3 3 3 1 | 15 22 | (-) 729 | -0.003551 |
| 6 5 2 5 | 1 1 1 1 | 19 20 | (+) 665 | 0.003584 |
| 6 5 2 5 | 1 1 1 1 | 19 20 | (-) 665 | -0.004720 |
| 6 5 2 5 | 3 1 1 1 | 21 20 | (+) 667 | 0.008304 |
| 6 5 2 5 | 3 1 1 1 | 21 20 | (-) 667 | -0.012119 |
| 6 5 2 5 | 1 2 1 1 | 19 21 | (+) 699 | -0.003608 |
| 6 5 2 5 | 1 2 1 1 | 19 21 | (-) 699 | -0.005650 |
| 6 5 2 5 | 2 2 1 1 | 20 21 | (-) 700 | -0.003103 |
| 6 5 2 5 | 3 2 1 1 | 21 21 | (-) 701 | 0.003548 |
| 7 5 3 5 | 1 1 1 1 | 22 20 | (-) 668 | 0.009334 |
| 7 5 3 5 | 2 1 1 1 | 23 20 | (-) 669 | -0.013577 |
| 1 5 5 5 | 2 1 2 1 | 31 20 | (-) 677 | -0.011569 |
| 1 5 5 5 | 3 1 2 1 | 32 20 | (-) 678 | 0.004585 |
| 1 5 5 5 | 4 1 2 1 | 33 20 | (-) 679 | 0.005788 |
| 1 5 5 5 | 4 2 1 1 | 28 21 | (-) 708 | -0.006240 |
| 1 5 5 5 | 5 2 1 1 | 29 21 | (-) 709 | 0.005251 |
| 1 5 5 5 | 2 2 2 2 | 31 27 | (-) 915 | -0.004250 |
| 1 5 5 5 | 4 2 2 2 | 33 27 | (-) 917 | 0.004250 |
| 1 5 5 5 | 5 3 1 2 | 29 28 | (-) 947 | -0.004603 |
| 1 5 5 5 | 2 3 2 2 | 31 28 | (-) 949 | 0.004603 |
| 6 2 1 1 | 3 2 1 2 | 3 4 | (-) 1117 | -0.011520 |
| 6 2 1 1 | 3 2 2 2 | 6 4 | (-) 1120 | 0.007539 |
| 6 2 1 1 | 1 1 1 3 | 1 5 | (-) 1135 | 0.003684 |
| 5 2 2 1 | 1 2 1 2 | 10 4 | (-) 1124 | 0.006687 |
| 5 2 2 1 | 2 2 1 2 | 11 4 | (-) 1125 | -0.006718 |
| 5 2 2 1 | 2 2 1 3 | 11 6 | (+) 1165 | -0.003538 |
| 5 2 2 1 | 3 2 1 3 | 12 6 | (+) 1166 | 0.003396 |
| 5 2 2 1 | 5 2 1 3 | 14 6 | (-) 1168 | 0.004039 |
| 5 2 2 1 | 6 2 1 3 | 15 6 | (-) 1169 | -0.003707 |
| 2 2 5 1 | 1 1 1 2 | 17 3 | (-) 1111 | 0.004774 |
| 2 2 5 1 | 2 1 1 2 | 18 3 | (-) 1112 | -0.004289 |
| 2 2 5 1 | 1 1 2 2 | 19 3 | (-) 1113 | -0.004621 |
| 2 2 5 1 | 2 1 2 2 | 20 3 | (-) 1114 | 0.004141 |
| 2 2 5 1 | 1 2 1 3 | 17 6 | (-) 1171 | -0.007416 |
| 6 1 1 2 | 2 1 2 1 | 5 7 | (-) 1179 | -0.004300 |
| 6 1 1 2 | 2 2 1 1 | 2 8 | (-) 1196 | 0.004372 |
| 6 1 1 2 | 2 4 2 1 | 5 10 | (-) 1239 | 0.003207 |
| 6 1 1 2 | 1 5 2 1 | 4 11 | (+) 1258 | -0.003332 |
| 5 1 2 2 | 5 3 1 1 | 14 9 | (-) 1228 | -0.003698 |
| 5 1 2 2 | 1 5 1 1 | 10 11 | (-) 1264 | 0.005137 |
| 5 1 2 2 | 5 5 1 1 | 14 11 | (+) 1268 | -0.004318 |
| 5 1 2 2 | 5 5 1 1 | 14 11 | (-) 1268 | 0.006122 |
| 2 1 5 2 | 2 3 1 1 | 18 9 | (+) 1232 | 0.008293 |
| 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | -0.008059 |
| 2 1 5 2 | 1 3 2 1 | 19 9 | (+) 1233 | 0.003689 |
| 2 1 5 2 | 1 3 2 1 | 19 9 | (-) 1233 | 0.005360 |
| 2 1 5 2 | 1 4 1 1 | 17 10 | (+) 1251 | -0.004095 |
| 6 4 1 3 | 2 1 3 1 | 8 12 | (-) 1282 | 0.003130 |
| 5 4 2 3 | 3 1 1 1 | 12 12 | (-) 1286 | 0.008701 |
| 5 4 2 3 | 4 1 1 1 | 13 12 | (-) 1287 | -0.003463 |
| 5 6 2 5 | 1 3 1 2 | 10 18 | (+) 1404 | 0.003328 |
| 2 6 5 5 | 1 2 2 1 | 19 14 | (-) 1333 | -0.003665 |
| 2 6 5 5 | 2 3 1 2 | 18 18 | (-) 1412 | -0.005210 |
| 7 3 1 1 | 1 2 1 2 | 1 4 | (-) 1475 | -0.007539 |
| 7 3 1 1 | 1 2 2 2 | 4 4 | (-) 1478 | -0.011520 |
| 7 3 1 1 | 2 1 1 3 | 2 5 | (-) 1496 | 0.003684 |
| 8 3 2 1 | 1 2 1 2 | 10 4 | (-) 1484 | -0.006687 |
| 5 3 3 1 | 1 2 1 2 | 11 4 | (-) 1485 | 0.006718 |
| 5 3 3 1 | 1 2 1 3 | 11 6 | (+) 1525 | 0.003538 |
| 5 3 3 1 | 2 2 1 3 | 12 6 | (+) 1526 | -0.003396 |
| 5 3 3 1 | 4 2 1 3 | 14 6 | (-) 1528 | -0.004039 |
| 5 3 3 1 | 6 2 1 3 | 16 6 | (-) 1530 | 0.003707 |
| 3 3 5 1 | 1 1 1 2 | 17 3 | (-) 1471 | -0.004774 |
| 3 3 5 1 | 2 1 1 2 | 18 3 | (-) 1472 | 0.004289 |
| 3 3 5 1 | 1 1 2 2 | 19 3 | (-) 1473 | 0.004621 |
| 3 3 5 1 | 2 1 2 2 | 20 3 | (-) 1474 | -0.004141 |
| 3 3 5 1 | 2 2 1 3 | 18 6 | (-) 1532 | -0.007416 |
| 7 4 1 2 | 2 1 2 1 | 5 7 | (-) 1539 | 0.004300 |
| 7 1 1 3 | 2 1 1 1 | 2 8 | (-) 1556 | -0.004372 |
| 7 1 1 3 | 1 3 3 1 | 7 10 | (-) 1601 | 0.003698 |
| 7 1 1 3 | 3 4 1 1 | 3 11 | (-) 1617 | -0.003207 |
| 7 1 1 3 | 2 5 1 1 | 2 12 | (+) 1636 | 0.003332 |
| 7 1 1 3 | 3 5 1 1 | 3 12 | (-) 1637 | -0.005137 |
| 5 1 3 3 | 2 2 1 1 | 12 9 | (-) 1586 | -0.003665 |
| 5 1 3 3 | 6 3 1 1 | 16 10 | (+) 1610 | -0.008293 |
| 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | 0.008059 |
| 5 1 3 3 | 5 4 1 1 | 15 11 | (+) 1629 | 0.004095 |
| 5 1 3 3 | 2 5 1 1 | 12 12 | (+) 1646 | 0.004318 |
| 5 1 3 3 | 2 5 1 1 | 12 12 | (-) 1646 | -0.006122 |
| 3 1 5 3 | 1 3 1 1 | 17 10 | (+) 1611 | -0.003689 |
| 3 1 5 3 | 1 3 1 1 | 17 10 | (-) 1611 | -0.005360 |
| 7 7 1 5 | 1 1 1 1 | 1 13 | (-) 1655 | 0.003130 |
| 8 7 2 5 | 1 1 1 1 | 10 13 | (-) 1664 | 0.008701 |
| 5 7 3 5 | 1 1 1 1 | 11 13 | (-) 1665 | -0.003463 |
| 5 7 3 5 | 1 3 1 2 | 11 18 | (+) 1765 | -0.003328 |
| 3 7 5 5 | 2 3 1 2 | 18 18 | (-) 1772 | 0.005210 |
| 6 4 3 1 | 1 1 1 3 | 7 3 | (+) 1803 | -0.004620 |
| 6 4 3 1 | 1 1 1 3 | 7 3 | (-) 1803 | -0.006908 |
| 6 4 3 1 | 2 1 1 3 | 8 3 | (-) 1804 | -0.005013 |
| 8 3 1 2 | 1 1 3 1 | 3 4 | (-) 1810 | -0.006352 |
| 8 2 1 3 | 1 1 1 1 | 1 6 | (+) 1830 | 0.004620 |
| 8 2 1 3 | 1 1 1 1 | 1 6 | (-) 1830 | 0.006908 |
| 8 2 1 3 | 1 1 2 1 | 2 6 | (-) 1831 | 0.005013 |
| 8 2 1 3 | 1 1 3 1 | 3 6 | (+) 1832 | 0.008304 |
| 8 2 1 3 | 1 2 1 1 | 1 7 | (+) 1841 | 0.004076 |
| 8 2 1 3 | 1 2 2 1 | 2 7 | (+) 1842 | -0.003608 |
| 6 2 3 3 | 2 1 1 1 | 8 6 | (-) 1837 | 0.006352 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9785
Printed all single excitations greater than 0.199401
Printed all double excitations greater than 0.003094
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1630
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 0.6375763314 17.3493345177
2 0.8920957594 24.2751604601
3 1.1411203951 31.0514655011
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -107.083667884808634
@@ 6 2 -106.829148456875842
@@ 6 3 -106.580123821130613
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.3493 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9711 %
Double Excitation Contribution : 4.0289 %
||T1||/||T2|| : 4.8806
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 3 | 7 | | 0.968264 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 6 5 3 1 | 18 11 | 358 | -0.047978 |
| 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.097753 |
| 6 4 2 3 | 2 1 1 1 | 20 12 | 394 | 0.063932 |
| 5 6 1 5 | 4 1 1 1 | 4 13 | 412 | -0.041794 |
| 5 6 1 5 | 6 2 2 2 | 12 17 | 556 | -0.052668 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9788
Printed all single excitations greater than 0.195930
Printed all double excitations greater than 0.040144
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.2752 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1435 %
Double Excitation Contribution : 3.8565 %
||T1||/||T2|| : 4.9930
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 2 | 19 | | 0.977183 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 1 5 2 1 | 7 11 | 347 | -0.040955 |
| 7 1 3 2 | 2 4 1 1 | 23 10 | 329 | 0.061445 |
| 5 4 1 3 | 3 1 2 1 | 9 12 | 383 | 0.063278 |
| 1 4 5 3 | 3 1 1 1 | 27 12 | 401 | -0.041638 |
| 5 6 1 5 | 1 2 1 2 | 1 17 | 545 | -0.064123 |
| 5 6 1 5 | 6 2 2 2 | 12 17 | 556 | 0.052459 |
| 5 5 2 5 | 1 4 1 2 | 10 29 | 1182 | -0.051236 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9877
Printed all single excitations greater than 0.196106
Printed all double excitations greater than 0.039276
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 31.0515 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2835 %
Double Excitation Contribution : 4.7165 %
||T1||/||T2|| : 4.4947
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 | 10 | | 0.971810 |
+-----------------------------------------------------------------------------+
| 1 1 5 2 | 4 1 1 1 | 28 7 | 232 | 0.056889 |
| 5 1 2 1 | 3 1 1 3 | 12 11 | 824 | 0.054401 |
| 5 1 2 1 | 1 5 1 3 | 10 15 | 902 | -0.072797 |
| 5 1 2 1 | 6 5 1 3 | 15 15 | 907 | 0.054462 |
| 2 1 5 1 | 1 5 1 3 | 17 15 | 909 | 0.046676 |
| 6 2 1 2 | 2 1 2 1 | 5 16 | 917 | 0.089004 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9844
Printed all single excitations greater than 0.195226
Printed all double excitations greater than 0.043435
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3240
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 0.5751419649 15.6504089808
2 0.8786786688 23.9100628527
3 1.1272523146 30.6740958348
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -107.146102251386168
@@ 6 2 -106.842565547476198
@@ 6 3 -106.593991901611574
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.6504 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1258 %
Double Excitation Contribution (+/-): 0.1753 % / 0.6988 %
||T1||/||T2|| : 10.6487
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 3 | 7 | | 0.978536 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 6 5 3 1 | 18 11 | (-) 358 | -0.019800 |
| 6 4 2 3 | 2 1 1 1 | 20 12 | (-) 394 | 0.034007 |
| 5 6 1 5 | 4 1 1 1 | 4 13 | (-) 412 | -0.022158 |
| 5 6 1 5 | 6 2 2 2 | 12 17 | (-) 556 | -0.024197 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9799
Printed all single excitations greater than 0.199124
Printed all double excitations greater than 0.018699
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.9101 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0056 %
Double Excitation Contribution (+/-): 0.1503 % / 0.8441 %
||T1||/||T2|| : 9.9782
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 2 | 19 | | 0.987922 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 1 5 2 1 | 7 11 | (-) 347 | -0.020639 |
| 7 1 3 2 | 2 4 1 1 | 23 10 | (-) 329 | 0.032199 |
| 5 4 1 3 | 3 1 2 1 | 9 12 | (-) 383 | 0.031783 |
| 1 4 5 3 | 3 1 1 1 | 27 12 | (-) 401 | -0.020777 |
| 5 5 2 5 | 1 4 1 2 | 10 29 | (-) 1182 | 0.029963 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9898
Printed all single excitations greater than 0.199003
Printed all double excitations greater than 0.019944
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 30.6741 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6814 %
Double Excitation Contribution (+/-): 0.2397 % / 1.0790 %
||T1||/||T2|| : 8.6508
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 | 10 | | 0.984928 |
+-----------------------------------------------------------------------------+
| 1 1 5 2 | 4 1 1 1 | 28 7 | (-) 232 | -0.024759 |
| 5 1 2 1 | 3 1 1 3 | 12 11 | (-) 824 | 0.031180 |
| 5 1 2 1 | 1 5 1 3 | 10 15 | (-) 902 | 0.038281 |
| 5 1 2 1 | 6 5 1 3 | 15 15 | (-) 907 | -0.028836 |
| 2 1 5 1 | 1 5 1 3 | 17 15 | (-) 909 | -0.023822 |
| 6 2 1 2 | 2 1 2 1 | 5 16 | (-) 917 | -0.031906 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9877
Printed all single excitations greater than 0.198677
Printed all double excitations greater than 0.022966
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1630
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 0.6375763314 17.3493345177
2 0.8920957594 24.2751604601
3 1.1411203951 31.0514655011
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -107.083667884808634
@@ 7 2 -106.829148456875828
@@ 7 3 -106.580123821130599
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.3493 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9711 %
Double Excitation Contribution : 4.0289 %
||T1||/||T2|| : 4.8806
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 3 | 7 | | 0.968264 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 4 3 1 | 18 11 | 358 | -0.041794 |
| 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.097753 |
| 1 1 5 3 | 5 3 2 1 | 34 10 | 340 | 0.063932 |
| 5 7 1 5 | 4 1 1 1 | 4 13 | 412 | -0.047978 |
| 5 7 1 5 | 6 2 2 2 | 12 17 | 556 | -0.052668 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9788
Printed all single excitations greater than 0.195930
Printed all double excitations greater than 0.040144
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.2752 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1435 %
Double Excitation Contribution : 3.8565 %
||T1||/||T2|| : 4.9930
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 2 | 19 | | 0.977183 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 1 4 2 1 | 7 11 | 347 | -0.041638 |
| 5 1 1 3 | 3 5 2 1 | 9 12 | 383 | 0.061445 |
| 7 1 3 3 | 2 3 1 1 | 23 10 | 329 | 0.063278 |
| 1 1 5 3 | 3 5 1 1 | 27 12 | 401 | -0.040955 |
| 5 7 1 5 | 1 2 1 2 | 1 17 | 545 | -0.064123 |
| 5 7 1 5 | 6 2 2 2 | 12 17 | 556 | 0.052459 |
| 8 5 2 5 | 1 4 1 2 | 10 29 | 1362 | -0.051236 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9877
Printed all single excitations greater than 0.196106
Printed all double excitations greater than 0.039276
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 31.0515 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2835 %
Double Excitation Contribution : 4.7165 %
||T1||/||T2|| : 4.4947
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 | 11 | | 0.971810 |
+-----------------------------------------------------------------------------+
| 1 4 5 2 | 4 1 1 1 | 28 7 | 232 | 0.056889 |
| 5 1 3 1 | 2 1 1 3 | 12 11 | 1004 | 0.054401 |
| 7 2 1 2 | 1 2 1 1 | 1 17 | 1113 | -0.072797 |
| 7 2 1 2 | 3 2 2 1 | 6 17 | 1118 | 0.046676 |
| 7 2 1 2 | 2 2 3 1 | 8 17 | 1120 | 0.054462 |
| 5 2 3 2 | 6 2 1 1 | 16 17 | 1128 | 0.089004 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9844
Printed all single excitations greater than 0.195226
Printed all double excitations greater than 0.043435
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3240
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 0.5751419649 15.6504089808
2 0.8786786688 23.9100628527
3 1.1272523146 30.6740958348
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -107.146102251386168
@@ 7 2 -106.842565547476198
@@ 7 3 -106.593991901611588
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.6504 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1258 %
Double Excitation Contribution (+/-): 0.1753 % / 0.6988 %
||T1||/||T2|| : 10.6487
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 3 | 7 | | 0.978536 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 4 3 1 | 18 11 | (-) 358 | -0.022158 |
| 1 1 5 3 | 5 3 2 1 | 34 10 | (-) 340 | 0.034007 |
| 5 7 1 5 | 4 1 1 1 | 4 13 | (-) 412 | -0.019800 |
| 5 7 1 5 | 6 2 2 2 | 12 17 | (-) 556 | -0.024197 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9799
Printed all single excitations greater than 0.199124
Printed all double excitations greater than 0.018699
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.9101 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0056 %
Double Excitation Contribution (+/-): 0.1503 % / 0.8441 %
||T1||/||T2|| : 9.9782
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 2 | 19 | | 0.987922 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 1 4 2 1 | 7 11 | (-) 347 | -0.020777 |
| 5 1 1 3 | 3 5 2 1 | 9 12 | (-) 383 | 0.032199 |
| 7 1 3 3 | 2 3 1 1 | 23 10 | (-) 329 | 0.031783 |
| 1 1 5 3 | 3 5 1 1 | 27 12 | (-) 401 | -0.020639 |
| 8 5 2 5 | 1 4 1 2 | 10 29 | (-) 1362 | 0.029963 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9898
Printed all single excitations greater than 0.199003
Printed all double excitations greater than 0.019944
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 30.6741 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6814 %
Double Excitation Contribution (+/-): 0.2397 % / 1.0790 %
||T1||/||T2|| : 8.6508
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 | 11 | | 0.984928 |
+-----------------------------------------------------------------------------+
| 1 4 5 2 | 4 1 1 1 | 28 7 | (-) 232 | -0.024759 |
| 5 1 3 1 | 2 1 1 3 | 12 11 | (-) 1004 | 0.031180 |
| 7 2 1 2 | 1 2 1 1 | 1 17 | (-) 1113 | 0.038281 |
| 7 2 1 2 | 3 2 2 1 | 6 17 | (-) 1118 | -0.023822 |
| 7 2 1 2 | 2 2 3 1 | 8 17 | (-) 1120 | -0.028836 |
| 5 2 3 2 | 6 2 1 1 | 16 17 | (-) 1128 | -0.031906 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9877
Printed all single excitations greater than 0.198677
Printed all double excitations greater than 0.022966
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1378
Converging for 3 roots.
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 8
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8567664910 23.3138021646
2 0.8594482428 23.3867763425
3 1.3973576594 38.0240361498
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -106.864477725246630
@@ 8 2 -106.861795973469455
@@ 8 3 -106.323886556794335
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.3138 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8188 %
Double Excitation Contribution : 2.1812 %
||T1||/||T2|| : 6.6967
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 | 7 | | 0.689258 |
| 7 2 | 1 1 | 4 | | -0.689258 |
+-----------------------------------------------------------------------------+
| 4 1 5 1 | 1 5 1 2 | 10 10 | 1135 | -0.030184 |
| 7 3 2 3 | 3 2 1 1 | 6 19 | 1230 | 0.030184 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9757
Printed all single excitations greater than 0.197807
Printed all double excitations greater than 0.029538
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.3868 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6479 %
Double Excitation Contribution : 3.3521 %
||T1||/||T2|| : 5.3696
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 | 7 | | 0.687175 |
| 7 2 | 1 1 | 4 | | 0.687175 |
+-----------------------------------------------------------------------------+
| 6 4 1 2 | 1 1 2 1 | 4 7 | 430 | 0.067398 |
| 7 1 1 2 | 1 1 2 1 | 4 7 | 790 | 0.067398 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9765
Printed all single excitations greater than 0.196619
Printed all double excitations greater than 0.036617
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 38.0240 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0469 %
Double Excitation Contribution : 99.9531 %
||T1||/||T2|| : 0.0217
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 2 1 | 8 | | 0.014798 |
| 7 2 | 2 1 | 5 | | -0.014796 |
+-----------------------------------------------------------------------------+
| 5 3 2 1 | 4 2 1 3 | 13 6 | 419 | 0.242603 |
| 6 4 1 2 | 1 1 2 1 | 4 7 | 430 | 0.599489 |
| 2 7 5 5 | 2 2 2 2 | 20 17 | 646 | 0.219143 |
| 5 2 3 1 | 3 2 1 3 | 13 6 | 779 | -0.242603 |
| 7 1 1 2 | 1 1 2 1 | 4 7 | 790 | -0.599489 |
| 3 6 5 5 | 2 2 2 2 | 20 17 | 1006 | -0.219143 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9659
Printed all single excitations greater than 0.004331
Printed all double excitations greater than 0.199953
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2745
Converging for 3 roots.
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 8
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8220504261 22.3691299845
2 0.8503760516 23.1399094643
3 1.2320132793 33.5247866951
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -106.899193790141211
@@ 8 2 -106.870868164590348
@@ 8 3 -106.489230936927953
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.3691 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4018 %
Double Excitation Contribution (+/-): 0.1206 % / 0.4776 %
||T1||/||T2|| : 12.8901
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 | 7 | | 0.690085 |
| 7 2 | 1 1 | 4 | | 0.690085 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 4 1 2 1 | 10 4 | (-) 112 | -0.003169 |
| 5 3 1 2 | 6 1 2 1 | 12 4 | (-) 114 | -0.003169 |
| 1 3 5 2 | 4 2 1 1 | 28 5 | (+) 164 | -0.005066 |
| 1 3 5 2 | 2 2 2 1 | 31 5 | (-) 167 | -0.003847 |
| 1 3 5 2 | 4 2 2 1 | 33 5 | (-) 169 | -0.005164 |
| 5 2 1 3 | 6 1 1 1 | 6 6 | (-) 176 | 0.004075 |
| 5 2 1 3 | 2 1 2 1 | 8 6 | (-) 178 | 0.005123 |
| 5 2 1 3 | 1 2 1 1 | 1 7 | (-) 205 | 0.004075 |
| 6 2 2 3 | 3 1 1 1 | 21 6 | (+) 191 | -0.005066 |
| 7 2 3 3 | 2 1 1 1 | 23 6 | (+) 193 | -0.008303 |
| 7 2 3 3 | 3 1 1 1 | 24 6 | (-) 194 | -0.005164 |
| 1 2 5 3 | 2 1 1 1 | 26 6 | (-) 196 | -0.003847 |
| 1 2 5 3 | 3 1 2 1 | 32 6 | (+) 202 | -0.004076 |
| 1 2 5 3 | 4 1 2 1 | 33 6 | (+) 203 | 0.003608 |
| 1 2 5 3 | 4 1 2 1 | 33 6 | (-) 203 | 0.005123 |
| 5 8 1 5 | 3 1 1 2 | 3 9 | (-) 275 | 0.004603 |
| 5 8 1 5 | 5 1 1 2 | 5 9 | (-) 277 | 0.004603 |
| 1 8 5 5 | 3 1 1 1 | 27 8 | (-) 265 | 0.004250 |
| 1 8 5 5 | 5 1 1 1 | 29 8 | (-) 267 | 0.004250 |
| 6 3 1 1 | 1 2 1 2 | 1 4 | (-) 367 | -0.011520 |
| 6 3 1 1 | 1 2 2 2 | 4 4 | (-) 370 | -0.007539 |
| 5 3 2 1 | 1 2 1 2 | 10 4 | (-) 376 | -0.006688 |
| 5 3 2 1 | 2 2 1 2 | 11 4 | (-) 377 | 0.006718 |
| 5 3 2 1 | 2 2 1 3 | 11 6 | (+) 417 | 0.003538 |
| 5 3 2 1 | 3 2 1 3 | 12 6 | (+) 418 | -0.003396 |
| 5 3 2 1 | 5 2 1 3 | 14 6 | (-) 420 | -0.004038 |
| 5 3 2 1 | 6 2 1 3 | 15 6 | (-) 421 | -0.007416 |
| 8 3 3 1 | 1 2 1 3 | 16 6 | (-) 422 | 0.003707 |
| 2 3 5 1 | 1 1 1 2 | 17 3 | (-) 363 | -0.004774 |
| 2 3 5 1 | 2 1 1 2 | 18 3 | (-) 364 | 0.004289 |
| 2 3 5 1 | 1 1 2 2 | 19 3 | (-) 365 | 0.004621 |
| 2 3 5 1 | 2 1 2 2 | 20 3 | (-) 366 | -0.004141 |
| 2 3 5 1 | 1 2 2 2 | 19 4 | (-) 385 | 0.003684 |
| 6 4 1 2 | 2 1 2 1 | 5 7 | (-) 431 | 0.004302 |
| 6 1 1 3 | 2 1 1 1 | 2 8 | (-) 448 | -0.004370 |
| 6 1 1 3 | 2 3 2 1 | 5 10 | (-) 491 | -0.003207 |
| 6 1 1 3 | 1 4 2 1 | 4 11 | (+) 510 | 0.003332 |
| 6 1 1 3 | 2 4 3 1 | 8 11 | (-) 514 | -0.005137 |
| 6 1 1 3 | 3 5 1 1 | 3 12 | (-) 529 | 0.003665 |
| 5 1 2 3 | 3 2 1 1 | 12 9 | (-) 478 | 0.003698 |
| 5 1 2 3 | 5 4 1 1 | 14 11 | (+) 520 | 0.004318 |
| 5 1 2 3 | 5 4 1 1 | 14 11 | (-) 520 | -0.006122 |
| 2 1 5 3 | 2 2 1 1 | 18 9 | (+) 484 | -0.008296 |
| 2 1 5 3 | 2 2 1 1 | 18 9 | (-) 484 | 0.008058 |
| 2 1 5 3 | 1 2 2 1 | 19 9 | (+) 485 | -0.003687 |
| 2 1 5 3 | 1 2 2 1 | 19 9 | (-) 485 | -0.005360 |
| 2 1 5 3 | 1 3 1 1 | 17 10 | (+) 503 | 0.004095 |
| 6 7 1 5 | 3 3 2 1 | 6 15 | (-) 592 | 0.008701 |
| 6 7 1 5 | 1 3 3 1 | 7 15 | (-) 593 | -0.003463 |
| 5 7 2 5 | 2 3 1 2 | 11 18 | (+) 657 | -0.003328 |
| 2 7 5 5 | 2 2 2 1 | 20 14 | (-) 586 | 0.003130 |
| 2 7 5 5 | 2 3 1 2 | 18 18 | (-) 664 | 0.005210 |
| 7 2 1 1 | 3 2 1 2 | 3 4 | (-) 729 | 0.007539 |
| 7 2 1 1 | 3 2 2 2 | 6 4 | (-) 732 | -0.011520 |
| 7 2 1 1 | 1 1 2 3 | 4 5 | (-) 750 | 0.003684 |
| 8 2 2 1 | 1 2 1 2 | 10 4 | (-) 736 | -0.006688 |
| 5 2 3 1 | 1 2 1 2 | 11 4 | (-) 737 | 0.006718 |
| 5 2 3 1 | 1 2 1 3 | 11 6 | (+) 777 | 0.003538 |
| 5 2 3 1 | 2 2 1 3 | 12 6 | (+) 778 | -0.003396 |
| 5 2 3 1 | 4 2 1 3 | 14 6 | (-) 780 | -0.004038 |
| 5 2 3 1 | 5 2 1 3 | 15 6 | (-) 781 | 0.003707 |
| 3 2 5 1 | 1 1 1 2 | 17 3 | (-) 723 | -0.004774 |
| 3 2 5 1 | 2 1 1 2 | 18 3 | (-) 724 | 0.004289 |
| 3 2 5 1 | 1 1 2 2 | 19 3 | (-) 725 | 0.004621 |
| 3 2 5 1 | 2 1 2 2 | 20 3 | (-) 726 | -0.004141 |
| 3 2 5 1 | 2 2 2 3 | 20 6 | (-) 786 | -0.007416 |
| 7 1 1 2 | 2 1 2 1 | 5 7 | (-) 791 | 0.004302 |
| 7 1 1 2 | 2 2 1 1 | 2 8 | (-) 808 | -0.004370 |
| 7 1 1 2 | 3 4 3 1 | 9 10 | (-) 855 | -0.003698 |
| 7 1 1 2 | 3 5 1 1 | 3 11 | (-) 869 | -0.003207 |
| 5 1 3 2 | 1 3 1 1 | 11 9 | (-) 837 | -0.003130 |
| 5 1 3 2 | 6 4 1 1 | 16 10 | (+) 862 | -0.008296 |
| 5 1 3 2 | 6 4 1 1 | 16 10 | (-) 862 | 0.008058 |
| 5 1 3 2 | 5 5 1 1 | 15 11 | (+) 881 | 0.004095 |
| 3 1 5 2 | 2 3 1 1 | 18 9 | (-) 844 | 0.008701 |
| 3 1 5 2 | 1 3 2 1 | 19 9 | (-) 845 | -0.003463 |
| 3 1 5 2 | 1 4 1 1 | 17 10 | (+) 863 | -0.003687 |
| 3 1 5 2 | 1 4 1 1 | 17 10 | (-) 863 | -0.005360 |
| 7 4 1 3 | 2 1 1 1 | 2 12 | (+) 888 | 0.003332 |
| 7 4 1 3 | 2 1 2 1 | 5 12 | (-) 891 | 0.005137 |
| 5 4 3 3 | 2 1 1 1 | 12 12 | (+) 898 | 0.004318 |
| 5 4 3 3 | 2 1 1 1 | 12 12 | (-) 898 | -0.006122 |
| 7 6 1 5 | 3 1 2 1 | 6 13 | (-) 912 | -0.003665 |
| 8 6 2 5 | 1 3 1 2 | 10 18 | (+) 1016 | -0.003328 |
| 3 6 5 5 | 2 3 1 2 | 18 18 | (-) 1024 | 0.005210 |
| 8 1 1 1 | 1 5 1 2 | 1 10 | (-) 1126 | 0.004165 |
| 8 1 1 1 | 1 5 2 2 | 2 10 | (+) 1127 | 0.004620 |
| 8 1 1 1 | 1 5 2 2 | 2 10 | (-) 1127 | 0.006907 |
| 8 1 1 1 | 1 5 3 2 | 3 10 | (+) 1128 | -0.003587 |
| 8 1 1 1 | 1 1 1 3 | 1 11 | (-) 1137 | -0.011148 |
| 8 1 1 1 | 1 1 2 3 | 2 11 | (-) 1138 | 0.004022 |
| 8 1 1 1 | 1 2 1 3 | 1 12 | (-) 1148 | 0.006352 |
| 8 1 1 1 | 1 3 3 3 | 3 13 | (+) 1161 | -0.003858 |
| 8 1 1 1 | 1 3 3 3 | 3 13 | (-) 1161 | 0.004288 |
| 7 1 2 1 | 2 5 1 2 | 5 10 | (+) 1130 | -0.008194 |
| 7 1 2 1 | 2 5 1 2 | 5 10 | (-) 1130 | 0.013210 |
| 7 1 2 1 | 3 5 1 2 | 6 10 | (-) 1131 | 0.003561 |
| 7 1 2 1 | 1 3 1 3 | 4 13 | (+) 1162 | -0.004295 |
| 7 1 2 1 | 1 3 1 3 | 4 13 | (-) 1162 | 0.006904 |
| 6 1 3 1 | 1 5 1 2 | 7 10 | (-) 1132 | 0.005013 |
| 6 1 3 1 | 2 5 1 2 | 8 10 | (+) 1133 | 0.003584 |
| 6 1 3 1 | 2 5 1 2 | 8 10 | (-) 1133 | -0.004720 |
| 6 1 3 1 | 3 1 1 3 | 9 11 | (-) 1145 | -0.011568 |
| 6 1 3 1 | 2 3 1 3 | 8 13 | (-) 1166 | -0.003338 |
| 6 1 3 1 | 1 4 1 3 | 7 14 | (-) 1176 | -0.006240 |
| 6 1 3 1 | 2 4 1 3 | 8 14 | (-) 1177 | 0.005251 |
| 4 1 5 1 | 1 4 2 2 | 11 9 | (+) 1125 | 0.004311 |
| 4 1 5 1 | 1 5 1 2 | 10 10 | (-) 1135 | -0.014547 |
| 4 1 5 1 | 1 5 2 2 | 11 10 | (-) 1136 | 0.005636 |
| 4 1 5 1 | 1 1 1 3 | 10 11 | (-) 1146 | 0.004584 |
| 4 1 5 1 | 1 1 2 3 | 11 11 | (-) 1147 | 0.005788 |
| 4 1 5 1 | 1 3 1 3 | 10 13 | (-) 1168 | -0.006624 |
| 8 3 1 3 | 1 2 1 1 | 1 19 | (-) 1225 | -0.005013 |
| 8 3 1 3 | 1 2 2 1 | 2 19 | (+) 1226 | 0.003584 |
| 8 3 1 3 | 1 2 2 1 | 2 19 | (-) 1226 | -0.004720 |
| 7 3 2 3 | 2 1 1 1 | 5 18 | (+) 1218 | 0.004311 |
| 7 3 2 3 | 3 1 1 1 | 6 18 | (-) 1219 | 0.004165 |
| 7 3 2 3 | 1 2 1 1 | 4 19 | (+) 1228 | 0.008303 |
| 7 3 2 3 | 1 2 1 1 | 4 19 | (-) 1228 | -0.011148 |
| 7 3 2 3 | 2 2 1 1 | 5 19 | (-) 1229 | 0.004022 |
| 7 3 2 3 | 3 2 1 1 | 6 19 | (-) 1230 | -0.014547 |
| 6 3 3 3 | 1 1 1 1 | 7 18 | (+) 1220 | -0.004620 |
| 6 3 3 3 | 1 1 1 1 | 7 18 | (-) 1220 | -0.006907 |
| 6 3 3 3 | 2 1 1 1 | 8 18 | (+) 1221 | -0.003587 |
| 6 3 3 3 | 1 2 1 1 | 7 19 | (-) 1231 | 0.005636 |
| 4 3 5 3 | 1 1 1 1 | 10 18 | (+) 1223 | -0.008194 |
| 4 3 5 3 | 1 1 1 1 | 10 18 | (-) 1223 | 0.013210 |
| 4 3 5 3 | 1 1 2 1 | 11 18 | (-) 1224 | 0.003561 |
| 8 5 1 5 | 1 1 3 1 | 3 20 | (-) 1238 | -0.011568 |
| 8 5 1 5 | 1 3 2 1 | 2 22 | (+) 1259 | 0.004076 |
| 8 5 1 5 | 1 3 2 1 | 2 22 | (-) 1259 | -0.006624 |
| 8 5 1 5 | 1 3 3 1 | 3 22 | (+) 1260 | -0.003608 |
| 8 5 1 5 | 1 4 1 1 | 1 23 | (-) 1269 | -0.006240 |
| 8 5 1 5 | 1 4 2 1 | 2 23 | (-) 1270 | 0.005251 |
| 7 5 2 5 | 1 1 1 1 | 4 20 | (-) 1239 | 0.004584 |
| 7 5 2 5 | 2 1 1 1 | 5 20 | (-) 1240 | 0.005788 |
| 7 5 2 5 | 3 1 1 1 | 6 20 | (-) 1241 | -0.006352 |
| 7 5 2 5 | 1 3 1 1 | 4 22 | (-) 1261 | -0.003338 |
| 6 5 3 5 | 2 2 1 1 | 8 21 | (+) 1254 | -0.003858 |
| 6 5 3 5 | 2 2 1 1 | 8 21 | (-) 1254 | 0.004288 |
| 6 5 3 5 | 3 2 1 1 | 9 21 | (+) 1255 | -0.004295 |
| 6 5 3 5 | 3 2 1 1 | 9 21 | (-) 1255 | 0.006904 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9785
Printed all single excitations greater than 0.199401
Printed all double excitations greater than 0.003094
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.1399 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9889 %
Double Excitation Contribution (+/-): 0.1521 % / 0.8590 %
||T1||/||T2|| : 9.8946
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 | 7 | | -0.692828 |
| 7 2 | 1 1 | 4 | | 0.692828 |
+-----------------------------------------------------------------------------+
| 6 4 1 2 | 1 1 2 1 | 4 7 | (-) 430 | 0.035104 |
| 7 1 1 2 | 1 1 2 1 | 4 7 | (-) 790 | -0.035104 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9811
Printed all single excitations greater than 0.198986
Printed all double excitations greater than 0.020111
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 33.5248 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.2548 %
Double Excitation Contribution (+/-): 0.5540 % / 97.1911 %
||T1||/||T2|| : 0.1519
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 5 | 1 2 | 11 | | 0.122877 |
| 8 1 | 1 3 | 3 | | -0.085275 |
+-----------------------------------------------------------------------------+
| 6 4 1 2 | 1 1 2 1 | 4 7 | (-) 430 | -0.669644 |
| 7 1 1 2 | 1 1 2 1 | 4 7 | (-) 790 | -0.669644 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9588
Printed all single excitations greater than 0.030032
Printed all double excitations greater than 0.197732
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 31
Number of t2 amplitudes : 1964
Total number of amplitudes in ccsd : 1995
Iter. 1: Coupled cluster RSTAR energy : -107.7212442162370110
Iter. 1: Coupled cluster CC3 energy : -107.7255615265966071
Iter. 2: Coupled cluster CC3 energy : -107.7257327009024692
Iter. 3: Coupled cluster CC3 energy : -107.7258024765866651
Iter. 4: Coupled cluster CC3 energy : -107.7258040800274728
Iter. 5: Coupled cluster CC3 energy : -107.7258036920406283
Iter. 6: Coupled cluster CC3 energy : -107.7258037626250626
Iter. 7: Coupled cluster CC3 energy : -107.7258037569150275
CC3 energy converged to within 0.10D-07 is -107.725803756915
Final 2-norm of the CC vector function: 7.14266891D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -107.4802994118
Total RSTAR energy: -107.7212442162
Total CC3 energy: -107.7258037569
+--------------------------------------------+
! 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: 1995
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= 1.092147
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8884044895 24.1747158967
2 0.9714585378 26.4347315163
3 1.0914390478 29.6995672713
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -106.837399267449911
@@ 1 2 -106.754345219107094
@@ 1 3 -106.634364709121911
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 24.1747 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4645 %
Double Excitation Contribution : 4.5355 %
||T1||/||T2|| : 4.5878
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 11 | | -0.244855 |
| 5 5 | 1 2 | 26 | | 0.921618 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 2 3 | 26 11 | 336 | -0.064333 |
| 5 1 5 1 | 1 2 2 3 | 26 12 | 337 | -0.049107 |
| 5 5 5 5 | 1 1 2 2 | 26 26 | 351 | 0.064629 |
| 6 5 2 1 | 1 1 1 3 | 19 13 | 1067 | 0.061439 |
| 7 5 3 1 | 1 1 1 3 | 22 13 | 1127 | 0.061439 |
| 1 5 5 1 | 2 1 2 3 | 31 13 | 1361 | -0.049063 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9644
Printed all single excitations greater than 0.195412
Printed all double excitations greater than 0.042593
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.4347 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5136 %
Double Excitation Contribution : 5.4864 %
||T1||/||T2|| : 4.1505
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 11 | | 0.914616 |
| 5 5 | 1 2 | 26 | | 0.269968 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 11 11 | 66 | -0.051955 |
| 1 1 1 1 | 2 1 3 3 | 12 11 | 77 | -0.056828 |
| 6 5 2 1 | 1 1 1 3 | 19 13 | 1067 | 0.051432 |
| 7 5 3 1 | 1 1 1 3 | 22 13 | 1127 | 0.051432 |
| 1 5 5 1 | 1 1 2 3 | 30 13 | 1331 | 0.051922 |
| 1 6 5 2 | 1 1 2 1 | 30 19 | 1337 | 0.080010 |
| 1 6 5 2 | 1 2 2 1 | 30 20 | 1338 | -0.047787 |
| 1 7 5 3 | 1 1 2 1 | 30 22 | 1340 | 0.080010 |
| 1 7 5 3 | 1 2 2 1 | 30 23 | 1341 | -0.047787 |
| 1 1 5 5 | 2 1 2 2 | 31 30 | 1378 | -0.050469 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9712
Printed all single excitations greater than 0.194436
Printed all double excitations greater than 0.046846
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.6996 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4287 %
Double Excitation Contribution : 5.5713 %
||T1||/||T2|| : 4.1169
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 12 | | 0.942059 |
+-----------------------------------------------------------------------------+
| 6 2 5 1 | 1 1 2 3 | 16 5 | 621 | 0.067463 |
| 7 3 5 1 | 1 1 2 3 | 16 5 | 792 | 0.067463 |
| 1 6 5 2 | 2 1 2 1 | 31 19 | 1367 | 0.072683 |
| 1 7 5 3 | 2 1 2 1 | 31 22 | 1370 | 0.072683 |
| 1 1 5 5 | 2 2 2 2 | 31 31 | 1379 | -0.053907 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9540
Printed all single excitations greater than 0.194349
Printed all double excitations greater than 0.047207
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= 1.091439
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.888404 24.174700
2 0.971458 26.434715
3 1.091439 29.699558
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 -106.634365056156028
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 24.1747 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4645 %
Double Excitation Contribution : 4.5355 %
||T1||/||T2|| : 4.5878
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 11 | | -0.244854 |
| 5 5 | 1 2 | 26 | | 0.921619 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 2 3 | 26 11 | 336 | -0.064333 |
| 5 1 5 1 | 1 2 2 3 | 26 12 | 337 | -0.049107 |
| 5 5 5 5 | 1 1 2 2 | 26 26 | 351 | 0.064629 |
| 6 5 2 1 | 1 1 1 3 | 19 13 | 1067 | 0.061439 |
| 7 5 3 1 | 1 1 1 3 | 22 13 | 1127 | 0.061439 |
| 1 5 5 1 | 2 1 2 3 | 31 13 | 1361 | -0.049064 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9644
Printed all single excitations greater than 0.195412
Printed all double excitations greater than 0.042593
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.4347 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5136 %
Double Excitation Contribution : 5.4864 %
||T1||/||T2|| : 4.1505
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 11 | | 0.914617 |
| 5 5 | 1 2 | 26 | | 0.269964 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 11 11 | 66 | -0.051955 |
| 1 1 1 1 | 2 1 3 3 | 12 11 | 77 | -0.056828 |
| 6 5 2 1 | 1 1 1 3 | 19 13 | 1067 | 0.051432 |
| 7 5 3 1 | 1 1 1 3 | 22 13 | 1127 | 0.051432 |
| 1 5 5 1 | 1 1 2 3 | 30 13 | 1331 | 0.051922 |
| 1 6 5 2 | 1 1 2 1 | 30 19 | 1337 | 0.080010 |
| 1 6 5 2 | 1 2 2 1 | 30 20 | 1338 | -0.047787 |
| 1 7 5 3 | 1 1 2 1 | 30 22 | 1340 | 0.080010 |
| 1 7 5 3 | 1 2 2 1 | 30 23 | 1341 | -0.047787 |
| 1 1 5 5 | 2 1 2 2 | 31 30 | 1378 | -0.050469 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9712
Printed all single excitations greater than 0.194436
Printed all double excitations greater than 0.046846
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.6996 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4287 %
Double Excitation Contribution : 5.5713 %
||T1||/||T2|| : 4.1169
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 12 | | 0.942059 |
+-----------------------------------------------------------------------------+
| 6 2 5 1 | 1 1 2 3 | 16 5 | 621 | 0.067463 |
| 7 3 5 1 | 1 1 2 3 | 16 5 | 792 | 0.067463 |
| 1 6 5 2 | 2 1 2 1 | 31 19 | 1367 | 0.072683 |
| 1 7 5 3 | 2 1 2 1 | 31 22 | 1370 | 0.072683 |
| 1 1 5 5 | 2 2 2 2 | 31 31 | 1379 | -0.053907 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9540
Printed all single excitations greater than 0.194349
Printed all double excitations greater than 0.047207
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= 0.971458
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.888372 24.173845
2 0.971454 26.434606
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 -106.754349835833267
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 24.1738 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4860 %
Double Excitation Contribution : 4.5140 %
||T1||/||T2|| : 4.5993
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 11 | | -0.244958 |
| 5 5 | 1 2 | 26 | | 0.921712 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 2 3 | 26 11 | 336 | -0.064212 |
| 5 1 5 1 | 1 2 2 3 | 26 12 | 337 | -0.049000 |
| 5 5 5 5 | 1 1 2 2 | 26 26 | 351 | 0.064386 |
| 6 5 2 1 | 1 1 1 3 | 19 13 | 1067 | 0.061151 |
| 7 5 3 1 | 1 1 1 3 | 22 13 | 1127 | 0.061151 |
| 1 5 5 1 | 2 1 2 3 | 31 13 | 1361 | -0.048962 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9644
Printed all single excitations greater than 0.195434
Printed all double excitations greater than 0.042492
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.4346 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5481 %
Double Excitation Contribution : 5.4519 %
||T1||/||T2|| : 4.1644
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 11 | | 0.914802 |
| 5 5 | 1 2 | 26 | | 0.270013 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 11 11 | 66 | -0.051811 |
| 1 1 1 1 | 2 1 3 3 | 12 11 | 77 | -0.056651 |
| 6 5 2 1 | 1 1 1 3 | 19 13 | 1067 | 0.051106 |
| 7 5 3 1 | 1 1 1 3 | 22 13 | 1127 | 0.051106 |
| 1 5 5 1 | 1 1 2 3 | 30 13 | 1331 | 0.051782 |
| 1 6 5 2 | 1 1 2 1 | 30 19 | 1337 | 0.079688 |
| 1 6 5 2 | 1 2 2 1 | 30 20 | 1338 | -0.047729 |
| 1 7 5 3 | 1 1 2 1 | 30 22 | 1340 | 0.079688 |
| 1 7 5 3 | 1 2 2 1 | 30 23 | 1341 | -0.047729 |
| 1 1 5 5 | 2 1 2 2 | 31 30 | 1378 | -0.050356 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9713
Printed all single excitations greater than 0.194472
Printed all double excitations greater than 0.046698
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.888372
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.888353 24.173315
Converged root to diff. 0.000019 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -106.837450736793897
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 24.1733 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5000 %
Double Excitation Contribution : 4.5000 %
||T1||/||T2|| : 4.6068
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 11 | | -0.244910 |
| 5 5 | 1 2 | 26 | | 0.921814 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 2 3 | 26 11 | 336 | -0.064131 |
| 5 1 5 1 | 1 2 2 3 | 26 12 | 337 | -0.048932 |
| 5 5 5 5 | 1 1 2 2 | 26 26 | 351 | 0.064233 |
| 6 5 2 1 | 1 1 1 3 | 19 13 | 1067 | 0.060967 |
| 7 5 3 1 | 1 1 1 3 | 22 13 | 1127 | 0.060967 |
| 1 5 5 1 | 2 1 2 3 | 31 13 | 1361 | -0.048898 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9645
Printed all single excitations greater than 0.195448
Printed all double excitations greater than 0.042426
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3959
Converging for 3 roots.
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC3 excitation energies with Omega= 1.009152
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7896447056 21.4873254732
2 0.9560435904 26.0152694594
3 1.0092155776 27.4621528334
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -106.936159051322861
@@ 1 2 -106.769760166531611
@@ 1 3 -106.716588179289843
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.4873 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3222 %
Double Excitation Contribution (+/-): 0.1458 % / 0.5320 %
||T1||/||T2|| : 12.1051
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 11 | | -0.477911 |
| 5 5 | 1 2 | 26 | | 0.846237 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 2 3 | 26 11 | (+) 336 | -0.017793 |
| 5 1 5 1 | 1 2 2 3 | 26 12 | (-) 337 | 0.017651 |
| 6 5 2 1 | 1 1 1 3 | 19 13 | (-) 1067 | 0.019454 |
| 7 5 3 1 | 1 1 1 3 | 22 13 | (-) 1127 | 0.019454 |
| 1 5 5 1 | 2 1 2 3 | 31 13 | (-) 1361 | -0.017743 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9727
Printed all single excitations greater than 0.199321
Printed all double excitations greater than 0.016466
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.0153 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2001 %
Double Excitation Contribution (+/-): 0.3977 % / 1.4022 %
||T1||/||T2|| : 7.3864
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 11 | | 0.870030 |
| 5 5 | 1 2 | 26 | | 0.441934 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 2 3 | 26 11 | (-) 336 | 0.043912 |
| 6 5 2 1 | 1 1 1 3 | 19 13 | (-) 1067 | 0.030946 |
| 7 5 3 1 | 1 1 1 3 | 22 13 | (-) 1127 | 0.030946 |
| 1 6 5 2 | 1 1 2 1 | 30 19 | (-) 1337 | -0.039580 |
| 1 7 5 3 | 1 1 2 1 | 30 22 | (-) 1340 | -0.039580 |
| 1 1 5 5 | 2 1 2 2 | 31 30 | (-) 1378 | -0.027361 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9798
Printed all single excitations greater than 0.198192
Printed all double excitations greater than 0.026832
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.4622 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3626 %
Double Excitation Contribution (+/-): 0.4642 % / 1.1731 %
||T1||/||T2|| : 7.7507
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 12 | | 0.900457 |
| 2 2 | 1 1 | 16 | | -0.226250 |
| 3 3 | 1 1 | 18 | | -0.226250 |
| 5 5 | 1 2 | 26 | | 0.244726 |
+-----------------------------------------------------------------------------+
| 1 6 5 2 | 2 1 2 1 | 31 19 | (-) 1367 | -0.035352 |
| 1 7 5 3 | 2 1 2 1 | 31 22 | (-) 1370 | -0.035352 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9877
Printed all single excitations greater than 0.198356
Printed all double excitations greater than 0.025592
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.009216
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.789645 21.487327
2 0.956044 26.015273
3 1.009216 27.462156
Converged root to diff. -0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -106.716588080371736
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.4873 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3222 %
Double Excitation Contribution (+/-): 0.1458 % / 0.5320 %
||T1||/||T2|| : 12.1051
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 11 | | -0.477911 |
| 5 5 | 1 2 | 26 | | 0.846237 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 2 3 | 26 11 | (+) 336 | -0.017793 |
| 5 1 5 1 | 1 2 2 3 | 26 12 | (-) 337 | 0.017651 |
| 6 5 2 1 | 1 1 1 3 | 19 13 | (-) 1067 | 0.019454 |
| 7 5 3 1 | 1 1 1 3 | 22 13 | (-) 1127 | 0.019454 |
| 1 5 5 1 | 2 1 2 3 | 31 13 | (-) 1361 | -0.017743 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9727
Printed all single excitations greater than 0.199321
Printed all double excitations greater than 0.016466
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.0153 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2001 %
Double Excitation Contribution (+/-): 0.3977 % / 1.4022 %
||T1||/||T2|| : 7.3864
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 11 | | 0.870030 |
| 5 5 | 1 2 | 26 | | 0.441934 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 2 3 | 26 11 | (-) 336 | 0.043912 |
| 6 5 2 1 | 1 1 1 3 | 19 13 | (-) 1067 | 0.030946 |
| 7 5 3 1 | 1 1 1 3 | 22 13 | (-) 1127 | 0.030946 |
| 1 6 5 2 | 1 1 2 1 | 30 19 | (-) 1337 | -0.039580 |
| 1 7 5 3 | 1 1 2 1 | 30 22 | (-) 1340 | -0.039580 |
| 1 1 5 5 | 2 1 2 2 | 31 30 | (-) 1378 | -0.027361 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9798
Printed all single excitations greater than 0.198192
Printed all double excitations greater than 0.026832
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.4622 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3626 %
Double Excitation Contribution (+/-): 0.4642 % / 1.1731 %
||T1||/||T2|| : 7.7507
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 12 | | 0.900456 |
| 2 2 | 1 1 | 16 | | -0.226250 |
| 3 3 | 1 1 | 18 | | -0.226250 |
| 5 5 | 1 2 | 26 | | 0.244726 |
+-----------------------------------------------------------------------------+
| 1 6 5 2 | 2 1 2 1 | 31 19 | (-) 1367 | -0.035352 |
| 1 7 5 3 | 2 1 2 1 | 31 22 | (-) 1370 | -0.035352 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9877
Printed all single excitations greater than 0.198356
Printed all double excitations greater than 0.025592
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= 0.956044
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.789632 21.486985
2 0.956033 26.014976
Converged root to diff. 0.000011 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -106.769770961989352
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.4870 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3232 %
Double Excitation Contribution (+/-): 0.1455 % / 0.5313 %
||T1||/||T2|| : 12.1140
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 11 | | -0.477911 |
| 5 5 | 1 2 | 26 | | 0.846251 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 2 3 | 26 11 | (+) 336 | -0.017770 |
| 5 1 5 1 | 1 2 2 3 | 26 12 | (-) 337 | 0.017630 |
| 6 5 2 1 | 1 1 1 3 | 19 13 | (-) 1067 | 0.019429 |
| 7 5 3 1 | 1 1 1 3 | 22 13 | (-) 1127 | 0.019429 |
| 1 5 5 1 | 2 1 2 3 | 31 13 | (-) 1361 | -0.017724 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9727
Printed all single excitations greater than 0.199322
Printed all double excitations greater than 0.016454
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.0150 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2049 %
Double Excitation Contribution (+/-): 0.3965 % / 1.3986 %
||T1||/||T2|| : 7.3965
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 11 | | 0.870068 |
| 5 5 | 1 2 | 26 | | 0.441934 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 2 3 | 26 11 | (-) 336 | 0.043849 |
| 6 5 2 1 | 1 1 1 3 | 19 13 | (-) 1067 | 0.030881 |
| 7 5 3 1 | 1 1 1 3 | 22 13 | (-) 1127 | 0.030881 |
| 1 6 5 2 | 1 1 2 1 | 30 19 | (-) 1337 | -0.039520 |
| 1 7 5 3 | 1 1 2 1 | 30 22 | (-) 1340 | -0.039520 |
| 1 1 5 5 | 2 1 2 2 | 31 30 | (-) 1378 | -0.027324 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9798
Printed all single excitations greater than 0.198197
Printed all double excitations greater than 0.026796
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.789632
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.789600 21.486111
Converged root to diff. 0.000032 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -106.936203698687478
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.4861 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3266 %
Double Excitation Contribution (+/-): 0.1446 % / 0.5289 %
||T1||/||T2|| : 12.1446
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 11 | | -0.477866 |
| 5 5 | 1 2 | 26 | | 0.846312 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 2 3 | 26 11 | (+) 336 | -0.017688 |
| 5 1 5 1 | 1 2 2 3 | 26 12 | (-) 337 | 0.017561 |
| 6 5 2 1 | 1 1 1 3 | 19 13 | (-) 1067 | 0.019343 |
| 7 5 3 1 | 1 1 1 3 | 22 13 | (-) 1127 | 0.019343 |
| 1 5 5 1 | 2 1 2 3 | 31 13 | (-) 1361 | -0.017669 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9728
Printed all single excitations greater than 0.199325
Printed all double excitations greater than 0.016413
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1638
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= 1.204322
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6702683236 18.2389288781
2 0.9051508002 24.6304061912
3 1.2022330826 32.7144263218
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -107.055535433282813
@@ 2 2 -106.820652956752468
@@ 2 3 -106.523570674270800
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.2389 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9707 %
Double Excitation Contribution : 5.0293 %
||T1||/||T2|| : 4.3455
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 16 | | 0.966143 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.116251 |
| 6 5 1 1 | 1 6 2 2 | 4 12 | 944 | -0.052409 |
| 6 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.077848 |
| 6 5 1 1 | 1 6 3 2 | 7 12 | 947 | -0.046448 |
| 5 5 2 1 | 6 6 1 2 | 15 12 | 955 | -0.056730 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9804
Printed all single excitations greater than 0.194906
Printed all double excitations greater than 0.044852
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.6304 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3987 %
Double Excitation Contribution : 4.6013 %
||T1||/||T2|| : 4.5534
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 5 | | 0.971987 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 4 3 1 2 | 10 8 | 136 | -0.079675 |
| 1 5 2 5 | 3 2 1 2 | 9 27 | 477 | 0.047295 |
| 6 1 1 5 | 3 4 1 2 | 3 33 | 1363 | -0.047910 |
| 5 1 2 5 | 2 3 1 2 | 11 32 | 1351 | 0.068228 |
| 5 1 2 5 | 3 3 1 2 | 12 32 | 1352 | -0.043666 |
| 5 1 2 5 | 5 3 1 2 | 14 32 | 1354 | 0.071652 |
| 5 1 2 5 | 6 3 1 2 | 15 32 | 1355 | -0.044483 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9845
Printed all single excitations greater than 0.195345
Printed all double excitations greater than 0.042901
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 32.7144 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9423 %
Double Excitation Contribution : 5.0577 %
||T1||/||T2|| : 4.3327
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 | 7 | | 0.969919 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 2 2 3 | 4 12 | 202 | 0.064049 |
| 2 1 1 1 | 2 2 3 3 | 6 12 | 204 | 0.051002 |
| 6 1 5 1 | 2 1 2 3 | 17 11 | 197 | -0.083413 |
| 6 1 5 1 | 2 2 1 3 | 14 12 | 212 | 0.074634 |
| 1 5 2 5 | 2 2 1 2 | 8 27 | 476 | 0.064405 |
| 5 5 2 1 | 5 6 1 2 | 14 12 | 954 | 0.064059 |
| 8 5 3 1 | 1 5 1 3 | 16 17 | 1056 | 0.053057 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9854
Printed all single excitations greater than 0.194877
Printed all double excitations greater than 0.044979
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= 1.202233
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.670268 18.238918
2 0.905150 24.630376
3 1.202234 32.714450
Converged root to diff. -0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -106.523569805254439
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.2389 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9707 %
Double Excitation Contribution : 5.0293 %
||T1||/||T2|| : 4.3455
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 16 | | 0.966143 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.116251 |
| 6 5 1 1 | 1 6 2 2 | 4 12 | 944 | -0.052409 |
| 6 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.077848 |
| 6 5 1 1 | 1 6 3 2 | 7 12 | 947 | -0.046448 |
| 5 5 2 1 | 6 6 1 2 | 15 12 | 955 | -0.056730 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9804
Printed all single excitations greater than 0.194906
Printed all double excitations greater than 0.044852
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.6304 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3987 %
Double Excitation Contribution : 4.6013 %
||T1||/||T2|| : 4.5534
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 5 | | 0.971987 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 4 3 1 2 | 10 8 | 136 | -0.079675 |
| 1 5 2 5 | 3 2 1 2 | 9 27 | 477 | 0.047295 |
| 6 1 1 5 | 3 4 1 2 | 3 33 | 1363 | -0.047910 |
| 5 1 2 5 | 2 3 1 2 | 11 32 | 1351 | 0.068228 |
| 5 1 2 5 | 3 3 1 2 | 12 32 | 1352 | -0.043666 |
| 5 1 2 5 | 5 3 1 2 | 14 32 | 1354 | 0.071652 |
| 5 1 2 5 | 6 3 1 2 | 15 32 | 1355 | -0.044483 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9845
Printed all single excitations greater than 0.195345
Printed all double excitations greater than 0.042901
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 32.7144 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9423 %
Double Excitation Contribution : 5.0577 %
||T1||/||T2|| : 4.3327
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 | 7 | | 0.969919 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 2 2 3 | 4 12 | 202 | 0.064049 |
| 2 1 1 1 | 2 2 3 3 | 6 12 | 204 | 0.051002 |
| 6 1 5 1 | 2 1 2 3 | 17 11 | 197 | -0.083413 |
| 6 1 5 1 | 2 2 1 3 | 14 12 | 212 | 0.074634 |
| 1 5 2 5 | 2 2 1 2 | 8 27 | 476 | 0.064405 |
| 5 5 2 1 | 5 6 1 2 | 14 12 | 954 | 0.064059 |
| 8 5 3 1 | 1 5 1 3 | 16 17 | 1056 | 0.053057 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9854
Printed all single excitations greater than 0.194877
Printed all double excitations greater than 0.044979
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= 0.905150
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.670277 18.239168
2 0.905090 24.628747
Converged root to diff. 0.000060 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -106.820713929012811
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.2392 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0288 %
Double Excitation Contribution : 4.9712 %
||T1||/||T2|| : 4.3722
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 16 | | 0.966463 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.115221 |
| 6 5 1 1 | 1 6 2 2 | 4 12 | 944 | -0.052277 |
| 6 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.077044 |
| 6 5 1 1 | 1 6 3 2 | 7 12 | 947 | -0.046307 |
| 5 5 2 1 | 6 6 1 2 | 15 12 | 955 | -0.056364 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9805
Printed all single excitations greater than 0.194965
Printed all double excitations greater than 0.044592
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.6287 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4532 %
Double Excitation Contribution : 4.5468 %
||T1||/||T2|| : 4.5819
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 5 | | 0.972277 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 4 3 1 2 | 10 8 | 136 | -0.079114 |
| 1 5 2 5 | 3 2 1 2 | 9 27 | 477 | 0.046883 |
| 6 1 1 5 | 3 4 1 2 | 3 33 | 1363 | -0.047598 |
| 5 1 2 5 | 2 3 1 2 | 11 32 | 1351 | 0.067674 |
| 5 1 2 5 | 3 3 1 2 | 12 32 | 1352 | -0.043539 |
| 5 1 2 5 | 5 3 1 2 | 14 32 | 1354 | 0.071012 |
| 5 1 2 5 | 6 3 1 2 | 15 32 | 1355 | -0.044339 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9846
Printed all single excitations greater than 0.195400
Printed all double excitations greater than 0.042646
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.670277
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.670290 18.239508
Converged root to diff. -0.000012 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -107.055514139177305
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.2395 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0679 %
Double Excitation Contribution : 4.9321 %
||T1||/||T2|| : 4.3904
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 16 | | 0.966679 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.114522 |
| 6 5 1 1 | 1 6 2 2 | 4 12 | 944 | -0.052173 |
| 6 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.076518 |
| 6 5 1 1 | 1 6 3 2 | 7 12 | 947 | -0.046205 |
| 5 5 2 1 | 6 6 1 2 | 15 12 | 955 | -0.056127 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9805
Printed all single excitations greater than 0.195006
Printed all double excitations greater than 0.044417
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3258
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= 1.186663
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5688350425 15.4787888924
2 0.8776438973 23.8819052894
3 1.1850718879 32.2474464573
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -107.156968714459154
@@ 2 2 -106.848159859597970
@@ 2 3 -106.540731869042276
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.4788 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0600 %
Double Excitation Contribution (+/-): 0.1642 % / 0.7758 %
||T1||/||T2|| : 10.2656
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 16 | | 0.979747 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.020450 |
| 6 5 1 1 | 1 6 2 2 | 4 12 | (-) 944 | 0.020768 |
| 6 5 1 1 | 3 6 2 2 | 6 12 | (+) 946 | 0.021015 |
| 6 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.037748 |
| 6 5 1 1 | 1 6 3 2 | 7 12 | (-) 947 | 0.023338 |
| 5 5 2 1 | 6 6 1 2 | 15 12 | (-) 955 | 0.026969 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9818
Printed all single excitations greater than 0.199058
Printed all double excitations greater than 0.019391
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.8819 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7573 %
Double Excitation Contribution (+/-): 0.2481 % / 0.9947 %
||T1||/||T2|| : 8.9145
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 5 | | 0.985746 |
+-----------------------------------------------------------------------------+
| 6 1 1 5 | 3 4 1 2 | 3 33 | (-) 1363 | 0.027026 |
| 5 1 2 5 | 2 3 1 2 | 11 32 | (-) 1351 | -0.035694 |
| 5 1 2 5 | 5 3 1 2 | 14 32 | (-) 1354 | -0.035528 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9874
Printed all single excitations greater than 0.198753
Printed all double excitations greater than 0.022296
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 32.2474 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7221 %
Double Excitation Contribution (+/-): 0.1890 % / 1.0889 %
||T1||/||T2|| : 8.7894
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 | 7 | | 0.985483 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 2 2 3 | 4 12 | (-) 202 | -0.028250 |
| 2 1 1 1 | 2 2 3 3 | 6 12 | (-) 204 | -0.026260 |
| 6 1 5 1 | 2 1 2 3 | 17 11 | (-) 197 | 0.031018 |
| 6 1 5 1 | 2 2 1 3 | 14 12 | (-) 212 | -0.040421 |
| 1 5 2 5 | 2 2 1 2 | 8 27 | (-) 476 | 0.035492 |
| 5 5 2 1 | 5 6 1 2 | 14 12 | (-) 954 | 0.028446 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9886
Printed all single excitations greater than 0.198718
Printed all double excitations greater than 0.022609
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= 1.185072
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.568834 15.478755
2 0.877642 23.881854
3 1.185071 32.247423
Converged root to diff. 0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -106.540732727486869
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.4788 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0600 %
Double Excitation Contribution (+/-): 0.1642 % / 0.7758 %
||T1||/||T2|| : 10.2656
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 16 | | 0.979747 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.020450 |
| 6 5 1 1 | 1 6 2 2 | 4 12 | (-) 944 | 0.020768 |
| 6 5 1 1 | 3 6 2 2 | 6 12 | (+) 946 | 0.021015 |
| 6 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.037748 |
| 6 5 1 1 | 1 6 3 2 | 7 12 | (-) 947 | 0.023338 |
| 5 5 2 1 | 6 6 1 2 | 15 12 | (-) 955 | 0.026969 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9818
Printed all single excitations greater than 0.199058
Printed all double excitations greater than 0.019391
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.8819 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7573 %
Double Excitation Contribution (+/-): 0.2481 % / 0.9947 %
||T1||/||T2|| : 8.9145
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 5 | | 0.985746 |
+-----------------------------------------------------------------------------+
| 6 1 1 5 | 3 4 1 2 | 3 33 | (-) 1363 | 0.027026 |
| 5 1 2 5 | 2 3 1 2 | 11 32 | (-) 1351 | -0.035694 |
| 5 1 2 5 | 5 3 1 2 | 14 32 | (-) 1354 | -0.035528 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9874
Printed all single excitations greater than 0.198753
Printed all double excitations greater than 0.022296
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 32.2474 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7221 %
Double Excitation Contribution (+/-): 0.1890 % / 1.0889 %
||T1||/||T2|| : 8.7894
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 | 7 | | 0.985483 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 2 2 3 | 4 12 | (-) 202 | -0.028250 |
| 2 1 1 1 | 2 2 3 3 | 6 12 | (-) 204 | -0.026260 |
| 6 1 5 1 | 2 1 2 3 | 17 11 | (-) 197 | 0.031018 |
| 6 1 5 1 | 2 2 1 3 | 14 12 | (-) 212 | -0.040421 |
| 1 5 2 5 | 2 2 1 2 | 8 27 | (-) 476 | 0.035492 |
| 5 5 2 1 | 5 6 1 2 | 14 12 | (-) 954 | 0.028446 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9886
Printed all single excitations greater than 0.198718
Printed all double excitations greater than 0.022609
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= 0.877642
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.568817 15.478289
2 0.877591 23.880461
Converged root to diff. 0.000051 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -106.848212931548517
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.4783 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0692 %
Double Excitation Contribution (+/-): 0.1626 % / 0.7682 %
||T1||/||T2|| : 10.3167
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 16 | | 0.979820 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.020270 |
| 6 5 1 1 | 1 6 2 2 | 4 12 | (-) 944 | 0.020715 |
| 6 5 1 1 | 3 6 2 2 | 6 12 | (+) 946 | 0.020811 |
| 6 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.037413 |
| 6 5 1 1 | 1 6 3 2 | 7 12 | (-) 947 | 0.023273 |
| 5 5 2 1 | 6 6 1 2 | 15 12 | (-) 955 | 0.026789 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9818
Printed all single excitations greater than 0.199067
Printed all double excitations greater than 0.019296
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.8805 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7718 %
Double Excitation Contribution (+/-): 0.2448 % / 0.9833 %
||T1||/||T2|| : 8.9679
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 5 | | 0.985832 |
+-----------------------------------------------------------------------------+
| 6 1 1 5 | 3 4 1 2 | 3 33 | (-) 1363 | 0.026886 |
| 5 1 2 5 | 2 3 1 2 | 11 32 | (-) 1351 | -0.035418 |
| 5 1 2 5 | 5 3 1 2 | 14 32 | (-) 1354 | -0.035228 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9875
Printed all single excitations greater than 0.198768
Printed all double excitations greater than 0.022164
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.568817
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.568812 15.478161
Converged root to diff. 0.000005 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -107.156991796434212
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.4782 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0770 %
Double Excitation Contribution (+/-): 0.1613 % / 0.7617 %
||T1||/||T2|| : 10.3606
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 16 | | 0.979887 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.020123 |
| 6 5 1 1 | 1 6 2 2 | 4 12 | (-) 944 | 0.020673 |
| 6 5 1 1 | 3 6 2 2 | 6 12 | (+) 946 | 0.020642 |
| 6 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.037121 |
| 6 5 1 1 | 1 6 3 2 | 7 12 | (-) 947 | 0.023209 |
| 5 5 2 1 | 6 6 1 2 | 15 12 | (-) 955 | 0.026639 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9819
Printed all single excitations greater than 0.199075
Printed all double excitations greater than 0.019215
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1638
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= 1.204322
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6702683236 18.2389288781
2 0.9051508002 24.6304061912
3 1.2022330826 32.7144263218
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -107.055535433282813
@@ 3 2 -106.820652956752454
@@ 3 3 -106.523570674270815
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.2389 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9707 %
Double Excitation Contribution : 5.0293 %
||T1||/||T2|| : 4.3455
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 16 | | 0.966143 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.077848 |
| 7 5 1 1 | 1 6 2 2 | 4 12 | 944 | -0.046448 |
| 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.116251 |
| 7 5 1 1 | 1 6 3 2 | 7 12 | 947 | -0.052409 |
| 5 5 3 1 | 5 6 1 2 | 15 12 | 955 | -0.056730 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9804
Printed all single excitations greater than 0.194906
Printed all double excitations greater than 0.044852
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.6304 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3987 %
Double Excitation Contribution : 4.6013 %
||T1||/||T2|| : 4.5534
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 5 | | 0.971987 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 3 3 1 2 | 10 8 | 136 | -0.079675 |
| 1 5 3 5 | 2 2 1 2 | 9 27 | 477 | 0.047295 |
| 7 1 1 5 | 3 4 1 2 | 3 33 | 1363 | -0.047910 |
| 5 1 3 5 | 1 3 1 2 | 11 32 | 1351 | 0.071652 |
| 5 1 3 5 | 2 3 1 2 | 12 32 | 1352 | -0.044483 |
| 5 1 3 5 | 4 3 1 2 | 14 32 | 1354 | 0.068228 |
| 5 1 3 5 | 5 3 1 2 | 15 32 | 1355 | -0.043666 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9845
Printed all single excitations greater than 0.195345
Printed all double excitations greater than 0.042901
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 32.7144 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9423 %
Double Excitation Contribution : 5.0577 %
||T1||/||T2|| : 4.3327
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 | 8 | | 0.969919 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 4 1 3 | 1 14 | 235 | 0.064049 |
| 1 1 3 1 | 5 3 1 3 | 12 13 | 228 | -0.083413 |
| 1 1 3 1 | 2 4 1 3 | 9 14 | 243 | 0.074634 |
| 7 1 5 1 | 2 3 2 3 | 17 13 | 233 | 0.051002 |
| 1 5 3 5 | 1 2 1 2 | 8 27 | 476 | 0.064405 |
| 5 5 3 1 | 4 6 1 2 | 14 12 | 954 | 0.064059 |
| 8 6 2 2 | 1 1 1 1 | 10 19 | 1090 | 0.053057 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9854
Printed all single excitations greater than 0.194877
Printed all double excitations greater than 0.044979
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= 1.202233
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.670268 18.238918
2 0.905150 24.630376
3 1.202234 32.714450
Converged root to diff. -0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -106.523569805254439
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.2389 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9707 %
Double Excitation Contribution : 5.0293 %
||T1||/||T2|| : 4.3455
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 16 | | 0.966143 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.077848 |
| 7 5 1 1 | 1 6 2 2 | 4 12 | 944 | -0.046448 |
| 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.116251 |
| 7 5 1 1 | 1 6 3 2 | 7 12 | 947 | -0.052409 |
| 5 5 3 1 | 5 6 1 2 | 15 12 | 955 | -0.056730 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9804
Printed all single excitations greater than 0.194906
Printed all double excitations greater than 0.044852
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.6304 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3987 %
Double Excitation Contribution : 4.6013 %
||T1||/||T2|| : 4.5534
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 5 | | 0.971987 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 3 3 1 2 | 10 8 | 136 | -0.079675 |
| 1 5 3 5 | 2 2 1 2 | 9 27 | 477 | 0.047295 |
| 7 1 1 5 | 3 4 1 2 | 3 33 | 1363 | -0.047910 |
| 5 1 3 5 | 1 3 1 2 | 11 32 | 1351 | 0.071652 |
| 5 1 3 5 | 2 3 1 2 | 12 32 | 1352 | -0.044483 |
| 5 1 3 5 | 4 3 1 2 | 14 32 | 1354 | 0.068228 |
| 5 1 3 5 | 5 3 1 2 | 15 32 | 1355 | -0.043666 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9845
Printed all single excitations greater than 0.195345
Printed all double excitations greater than 0.042901
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 32.7144 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9423 %
Double Excitation Contribution : 5.0577 %
||T1||/||T2|| : 4.3327
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 | 8 | | 0.969919 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 4 1 3 | 1 14 | 235 | 0.064049 |
| 1 1 3 1 | 5 3 1 3 | 12 13 | 228 | -0.083413 |
| 1 1 3 1 | 2 4 1 3 | 9 14 | 243 | 0.074634 |
| 7 1 5 1 | 2 3 2 3 | 17 13 | 233 | 0.051002 |
| 1 5 3 5 | 1 2 1 2 | 8 27 | 476 | 0.064405 |
| 5 5 3 1 | 4 6 1 2 | 14 12 | 954 | 0.064059 |
| 8 6 2 2 | 1 1 1 1 | 10 19 | 1090 | 0.053057 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9854
Printed all single excitations greater than 0.194877
Printed all double excitations greater than 0.044979
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= 0.905150
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.670277 18.239168
2 0.905090 24.628747
Converged root to diff. 0.000060 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -106.820713929012797
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.2392 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0288 %
Double Excitation Contribution : 4.9712 %
||T1||/||T2|| : 4.3722
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 16 | | 0.966463 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.077044 |
| 7 5 1 1 | 1 6 2 2 | 4 12 | 944 | -0.046307 |
| 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.115221 |
| 7 5 1 1 | 1 6 3 2 | 7 12 | 947 | -0.052277 |
| 5 5 3 1 | 5 6 1 2 | 15 12 | 955 | -0.056364 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9805
Printed all single excitations greater than 0.194965
Printed all double excitations greater than 0.044592
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.6287 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4532 %
Double Excitation Contribution : 4.5468 %
||T1||/||T2|| : 4.5819
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 5 | | 0.972277 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 3 3 1 2 | 10 8 | 136 | -0.079114 |
| 1 5 3 5 | 2 2 1 2 | 9 27 | 477 | 0.046883 |
| 7 1 1 5 | 3 4 1 2 | 3 33 | 1363 | -0.047598 |
| 5 1 3 5 | 1 3 1 2 | 11 32 | 1351 | 0.071012 |
| 5 1 3 5 | 2 3 1 2 | 12 32 | 1352 | -0.044339 |
| 5 1 3 5 | 4 3 1 2 | 14 32 | 1354 | 0.067674 |
| 5 1 3 5 | 5 3 1 2 | 15 32 | 1355 | -0.043539 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9846
Printed all single excitations greater than 0.195400
Printed all double excitations greater than 0.042646
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.670277
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.670290 18.239508
Converged root to diff. -0.000012 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -107.055514139177305
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.2395 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0679 %
Double Excitation Contribution : 4.9321 %
||T1||/||T2|| : 4.3904
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 16 | | 0.966679 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.076518 |
| 7 5 1 1 | 1 6 2 2 | 4 12 | 944 | -0.046205 |
| 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.114522 |
| 7 5 1 1 | 1 6 3 2 | 7 12 | 947 | -0.052173 |
| 5 5 3 1 | 5 6 1 2 | 15 12 | 955 | -0.056127 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9805
Printed all single excitations greater than 0.195006
Printed all double excitations greater than 0.044417
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3258
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= 1.186663
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5688350425 15.4787888924
2 0.8776438973 23.8819052894
3 1.1850718879 32.2474464573
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -107.156968714459140
@@ 3 2 -106.848159859597956
@@ 3 3 -106.540731869042276
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.4788 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0600 %
Double Excitation Contribution (+/-): 0.1642 % / 0.7758 %
||T1||/||T2|| : 10.2656
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 16 | | 0.979747 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.037748 |
| 7 5 1 1 | 1 6 2 2 | 4 12 | (-) 944 | 0.023338 |
| 7 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.020450 |
| 7 5 1 1 | 1 6 3 2 | 7 12 | (-) 947 | 0.020768 |
| 5 5 3 1 | 5 6 1 2 | 15 12 | (-) 955 | 0.026969 |
| 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | -0.021015 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9818
Printed all single excitations greater than 0.199058
Printed all double excitations greater than 0.019391
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.8819 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7573 %
Double Excitation Contribution (+/-): 0.2481 % / 0.9947 %
||T1||/||T2|| : 8.9145
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 5 | | 0.985746 |
+-----------------------------------------------------------------------------+
| 7 1 1 5 | 3 4 1 2 | 3 33 | (-) 1363 | 0.027026 |
| 5 1 3 5 | 1 3 1 2 | 11 32 | (-) 1351 | -0.035528 |
| 5 1 3 5 | 4 3 1 2 | 14 32 | (-) 1354 | -0.035694 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9874
Printed all single excitations greater than 0.198753
Printed all double excitations greater than 0.022296
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 32.2474 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7221 %
Double Excitation Contribution (+/-): 0.1890 % / 1.0889 %
||T1||/||T2|| : 8.7894
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 | 8 | | 0.985483 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 4 1 3 | 1 14 | (-) 235 | -0.028250 |
| 1 1 3 1 | 5 3 1 3 | 12 13 | (-) 228 | 0.031018 |
| 1 1 3 1 | 2 4 1 3 | 9 14 | (-) 243 | -0.040421 |
| 7 1 5 1 | 2 3 2 3 | 17 13 | (-) 233 | -0.026260 |
| 1 5 3 5 | 1 2 1 2 | 8 27 | (-) 476 | 0.035492 |
| 5 5 3 1 | 4 6 1 2 | 14 12 | (-) 954 | 0.028446 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9886
Printed all single excitations greater than 0.198718
Printed all double excitations greater than 0.022609
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= 1.185072
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.568834 15.478755
2 0.877642 23.881854
3 1.185071 32.247423
Converged root to diff. 0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -106.540732727486883
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.4788 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0600 %
Double Excitation Contribution (+/-): 0.1642 % / 0.7758 %
||T1||/||T2|| : 10.2656
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 16 | | 0.979747 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.037748 |
| 7 5 1 1 | 1 6 2 2 | 4 12 | (-) 944 | 0.023338 |
| 7 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.020450 |
| 7 5 1 1 | 1 6 3 2 | 7 12 | (-) 947 | 0.020768 |
| 5 5 3 1 | 5 6 1 2 | 15 12 | (-) 955 | 0.026969 |
| 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | -0.021015 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9818
Printed all single excitations greater than 0.199058
Printed all double excitations greater than 0.019391
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.8819 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7573 %
Double Excitation Contribution (+/-): 0.2481 % / 0.9947 %
||T1||/||T2|| : 8.9145
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 5 | | 0.985746 |
+-----------------------------------------------------------------------------+
| 7 1 1 5 | 3 4 1 2 | 3 33 | (-) 1363 | 0.027026 |
| 5 1 3 5 | 1 3 1 2 | 11 32 | (-) 1351 | -0.035528 |
| 5 1 3 5 | 4 3 1 2 | 14 32 | (-) 1354 | -0.035694 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9874
Printed all single excitations greater than 0.198753
Printed all double excitations greater than 0.022296
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 32.2474 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7221 %
Double Excitation Contribution (+/-): 0.1890 % / 1.0889 %
||T1||/||T2|| : 8.7894
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 | 8 | | 0.985483 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 4 1 3 | 1 14 | (-) 235 | -0.028250 |
| 1 1 3 1 | 5 3 1 3 | 12 13 | (-) 228 | 0.031018 |
| 1 1 3 1 | 2 4 1 3 | 9 14 | (-) 243 | -0.040421 |
| 7 1 5 1 | 2 3 2 3 | 17 13 | (-) 233 | -0.026260 |
| 1 5 3 5 | 1 2 1 2 | 8 27 | (-) 476 | 0.035492 |
| 5 5 3 1 | 4 6 1 2 | 14 12 | (-) 954 | 0.028446 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9886
Printed all single excitations greater than 0.198718
Printed all double excitations greater than 0.022609
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= 0.877642
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.568817 15.478289
2 0.877591 23.880461
Converged root to diff. 0.000051 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -106.848212931548503
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.4783 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0692 %
Double Excitation Contribution (+/-): 0.1626 % / 0.7682 %
||T1||/||T2|| : 10.3167
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 16 | | 0.979820 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.037413 |
| 7 5 1 1 | 1 6 2 2 | 4 12 | (-) 944 | 0.023273 |
| 7 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.020270 |
| 7 5 1 1 | 1 6 3 2 | 7 12 | (-) 947 | 0.020715 |
| 5 5 3 1 | 5 6 1 2 | 15 12 | (-) 955 | 0.026789 |
| 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | -0.020811 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9818
Printed all single excitations greater than 0.199067
Printed all double excitations greater than 0.019296
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.8805 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7718 %
Double Excitation Contribution (+/-): 0.2448 % / 0.9833 %
||T1||/||T2|| : 8.9679
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 5 | | 0.985832 |
+-----------------------------------------------------------------------------+
| 7 1 1 5 | 3 4 1 2 | 3 33 | (-) 1363 | 0.026886 |
| 5 1 3 5 | 1 3 1 2 | 11 32 | (-) 1351 | -0.035228 |
| 5 1 3 5 | 4 3 1 2 | 14 32 | (-) 1354 | -0.035418 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9875
Printed all single excitations greater than 0.198768
Printed all double excitations greater than 0.022164
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.568817
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.568812 15.478161
Converged root to diff. 0.000005 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -107.156991796434212
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.4782 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0770 %
Double Excitation Contribution (+/-): 0.1613 % / 0.7617 %
||T1||/||T2|| : 10.3606
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 16 | | 0.979887 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.037121 |
| 7 5 1 1 | 1 6 2 2 | 4 12 | (-) 944 | 0.023209 |
| 7 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.020123 |
| 7 5 1 1 | 1 6 3 2 | 7 12 | (-) 947 | 0.020673 |
| 5 5 3 1 | 5 6 1 2 | 15 12 | (-) 955 | 0.026639 |
| 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | -0.020642 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9819
Printed all single excitations greater than 0.199075
Printed all double excitations greater than 0.019215
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1386
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= 1.237136
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.1326270351 30.8203494193
2 1.1365205050 30.9262961250
3 1.1639229778 31.6719553387
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.593176721791735
@@ 4 2 -106.589283251879735
@@ 4 3 -106.561880779152219
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 30.8203 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2212 %
Double Excitation Contribution : 3.7788 %
||T1||/||T2|| : 5.0462
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 | 6 | | 0.693608 |
| 3 2 | 1 1 | 4 | | 0.693608 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 3 1 3 | 1 13 | 433 | 0.042456 |
| 4 1 1 1 | 1 3 3 3 | 3 13 | 435 | 0.040657 |
| 8 3 5 3 | 1 2 2 1 | 9 19 | 495 | 0.040657 |
| 4 5 1 5 | 1 1 2 1 | 2 20 | 497 | 0.042456 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9844
Printed all single excitations greater than 0.196185
Printed all double excitations greater than 0.038878
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 30.9263 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0635 %
Double Excitation Contribution : 3.9365 %
||T1||/||T2|| : 4.9400
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 | 6 | | -0.693049 |
| 3 2 | 1 1 | 4 | | 0.693049 |
+-----------------------------------------------------------------------------+
| 7 2 5 1 | 1 1 2 3 | 16 5 | 88 | 0.043264 |
| 3 6 1 5 | 1 1 3 2 | 5 16 | 275 | -0.043264 |
| 3 6 5 1 | 1 1 2 3 | 19 7 | 742 | -0.043295 |
| 7 2 1 5 | 1 1 3 2 | 7 19 | 970 | 0.043295 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9839
Printed all single excitations greater than 0.196024
Printed all double excitations greater than 0.039681
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 31.6720 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.4451 %
Double Excitation Contribution : 99.5549 %
||T1||/||T2|| : 0.0669
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 3 | 3 | | -0.052760 |
| 8 5 | 1 2 | 9 | | 0.038184 |
+-----------------------------------------------------------------------------+
| 7 6 5 5 | 1 1 2 2 | 16 16 | 286 | -0.676294 |
| 7 6 1 1 | 1 1 3 3 | 7 7 | 730 | 0.682878 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9633
Printed all single excitations greater than 0.013343
Printed all double excitations greater than 0.199554
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= 1.163923
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.132669 30.821499
2 1.136563 30.927456
3 1.165351 31.710812
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= 1.165351
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.132669 30.821485
2 1.136563 30.927441
3 1.165324 31.710069
Converged root to diff. 0.000027 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -106.560480116350263
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 30.8215 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2332 %
Double Excitation Contribution : 3.7668 %
||T1||/||T2|| : 5.0545
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 | 6 | | 0.693652 |
| 3 2 | 1 1 | 4 | | 0.693652 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 3 1 3 | 1 13 | 433 | 0.042401 |
| 4 1 1 1 | 1 3 3 3 | 3 13 | 435 | 0.040601 |
| 8 3 5 3 | 1 2 2 1 | 9 19 | 495 | 0.040601 |
| 4 5 1 5 | 1 1 2 1 | 2 20 | 497 | 0.042401 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9845
Printed all single excitations greater than 0.196197
Printed all double excitations greater than 0.038816
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 30.9274 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0768 %
Double Excitation Contribution : 3.9232 %
||T1||/||T2|| : 4.9486
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 | 6 | | -0.693097 |
| 3 2 | 1 1 | 4 | | 0.693097 |
+-----------------------------------------------------------------------------+
| 7 2 5 1 | 1 1 2 3 | 16 5 | 88 | 0.043079 |
| 3 6 1 5 | 1 1 3 2 | 5 16 | 275 | -0.043079 |
| 3 6 5 1 | 1 1 2 3 | 19 7 | 742 | -0.043116 |
| 7 2 1 5 | 1 1 3 2 | 7 19 | 970 | 0.043116 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9840
Printed all single excitations greater than 0.196037
Printed all double excitations greater than 0.039614
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 31.7101 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.4460 %
Double Excitation Contribution : 99.5540 %
||T1||/||T2|| : 0.0669
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 3 | 3 | | -0.052917 |
| 8 5 | 1 2 | 9 | | 0.038264 |
+-----------------------------------------------------------------------------+
| 7 6 5 5 | 1 1 2 2 | 16 16 | 286 | -0.676569 |
| 7 6 1 1 | 1 1 3 3 | 7 7 | 730 | 0.682427 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9632
Printed all single excitations greater than 0.013356
Printed all double excitations greater than 0.199554
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= 1.136563
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.132685 30.821935
2 1.136579 30.927892
Converged root to diff. -0.000017 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -106.589224604583535
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 30.8219 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2374 %
Double Excitation Contribution : 3.7626 %
||T1||/||T2|| : 5.0574
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 | 6 | | 0.693667 |
| 3 2 | 1 1 | 4 | | 0.693667 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 3 1 3 | 1 13 | 433 | 0.042383 |
| 4 1 1 1 | 1 3 3 3 | 3 13 | 435 | 0.040585 |
| 8 3 5 3 | 1 2 2 1 | 9 19 | 495 | 0.040585 |
| 4 5 1 5 | 1 1 2 1 | 2 20 | 497 | 0.042383 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9845
Printed all single excitations greater than 0.196201
Printed all double excitations greater than 0.038795
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 30.9279 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0815 %
Double Excitation Contribution : 3.9185 %
||T1||/||T2|| : 4.9517
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 | 6 | | -0.693114 |
| 3 2 | 1 1 | 4 | | 0.693114 |
+-----------------------------------------------------------------------------+
| 7 2 5 1 | 1 1 2 3 | 16 5 | 88 | 0.043020 |
| 3 6 1 5 | 1 1 3 2 | 5 16 | 275 | -0.043020 |
| 3 6 5 1 | 1 1 2 3 | 19 7 | 742 | -0.043051 |
| 7 2 1 5 | 1 1 3 2 | 7 19 | 970 | 0.043051 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9840
Printed all single excitations greater than 0.196042
Printed all double excitations greater than 0.039591
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.132685
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.132687 30.821973
Converged root to diff. -0.000001 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -106.593117049117311
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 30.8220 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2374 %
Double Excitation Contribution : 3.7626 %
||T1||/||T2|| : 5.0574
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 | 6 | | 0.693667 |
| 3 2 | 1 1 | 4 | | 0.693667 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 3 1 3 | 1 13 | 433 | 0.042383 |
| 4 1 1 1 | 1 3 3 3 | 3 13 | 435 | 0.040585 |
| 8 3 5 3 | 1 2 2 1 | 9 19 | 495 | 0.040585 |
| 4 5 1 5 | 1 1 2 1 | 2 20 | 497 | 0.042383 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9845
Printed all single excitations greater than 0.196201
Printed all double excitations greater than 0.038795
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2763
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= 1.209539
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.1115284909 30.2462288255
2 1.1355596943 30.9001511339
3 1.1379019191 30.9638863150
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.614275266041162
@@ 4 2 -106.590244062653937
@@ 4 3 -106.587901837772193
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 30.2462 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9608 %
Double Excitation Contribution (+/-): 0.1714 % / 0.8679 %
||T1||/||T2|| : 9.7583
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 | 6 | | 0.703353 |
| 3 2 | 1 1 | 4 | | 0.703353 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 2 | 4 3 | (-) 40 | 0.004315 |
| 3 2 1 1 | 2 1 3 2 | 6 3 | (-) 42 | -0.004529 |
| 3 2 1 1 | 1 2 2 2 | 3 4 | (-) 57 | -0.004315 |
| 3 2 1 1 | 2 1 3 3 | 6 5 | (-) 78 | -0.005061 |
| 3 2 1 1 | 1 2 2 3 | 3 6 | (-) 93 | 0.004529 |
| 3 2 1 1 | 1 2 3 3 | 5 6 | (-) 95 | 0.005061 |
| 4 2 2 1 | 1 1 1 3 | 7 5 | (-) 79 | 0.005694 |
| 1 2 3 1 | 2 1 1 2 | 9 3 | (-) 45 | 0.008678 |
| 1 2 3 1 | 5 1 1 2 | 12 3 | (+) 48 | 0.005830 |
| 1 2 3 1 | 5 1 1 2 | 12 3 | (-) 48 | -0.011315 |
| 1 2 3 1 | 1 1 1 3 | 8 5 | (-) 80 | -0.007536 |
| 1 2 3 1 | 5 1 1 3 | 12 5 | (-) 84 | -0.004845 |
| 7 2 5 1 | 1 1 2 2 | 16 3 | (+) 52 | 0.006987 |
| 7 2 5 1 | 1 1 2 2 | 16 3 | (-) 52 | -0.011993 |
| 7 2 5 1 | 2 1 2 2 | 17 3 | (-) 53 | 0.007992 |
| 7 2 5 1 | 1 1 2 3 | 16 5 | (-) 88 | -0.019073 |
| 7 2 5 1 | 2 1 2 3 | 17 5 | (-) 89 | 0.008039 |
| 3 1 1 2 | 1 1 2 1 | 3 7 | (+) 111 | 0.005830 |
| 3 1 1 2 | 1 1 2 1 | 3 7 | (-) 111 | 0.011315 |
| 3 1 1 2 | 1 1 3 1 | 5 7 | (-) 113 | 0.004845 |
| 3 1 1 2 | 1 2 3 1 | 5 8 | (-) 131 | -0.005694 |
| 3 1 1 2 | 1 3 3 1 | 5 9 | (-) 149 | 0.007536 |
| 3 1 1 2 | 1 4 2 1 | 3 10 | (-) 165 | 0.008678 |
| 1 1 3 2 | 1 1 1 1 | 8 7 | (-) 116 | 0.004248 |
| 1 1 3 2 | 2 3 1 1 | 9 9 | (-) 153 | 0.007271 |
| 1 1 3 2 | 5 3 1 1 | 12 9 | (-) 156 | -0.004248 |
| 1 1 3 2 | 1 4 1 1 | 8 10 | (+) 170 | 0.008707 |
| 1 1 3 2 | 1 4 1 1 | 8 10 | (-) 170 | 0.007271 |
| 7 1 5 2 | 1 2 2 1 | 16 8 | (+) 142 | -0.007064 |
| 7 1 5 2 | 1 3 2 1 | 16 9 | (+) 160 | 0.011823 |
| 7 1 5 2 | 1 3 2 1 | 16 9 | (-) 160 | -0.016644 |
| 3 6 1 5 | 1 1 2 2 | 3 16 | (+) 273 | 0.006987 |
| 3 6 1 5 | 1 1 2 2 | 3 16 | (-) 273 | 0.011993 |
| 3 6 1 5 | 1 1 3 2 | 5 16 | (-) 275 | 0.019073 |
| 3 6 1 5 | 1 2 2 2 | 3 17 | (-) 291 | -0.007992 |
| 3 6 1 5 | 1 2 3 2 | 5 17 | (-) 293 | -0.008039 |
| 4 6 2 5 | 1 1 1 2 | 7 16 | (+) 277 | -0.007064 |
| 1 6 3 5 | 1 1 1 2 | 8 16 | (+) 278 | 0.011823 |
| 1 6 3 5 | 1 1 1 2 | 8 16 | (-) 278 | 0.016644 |
| 4 1 1 1 | 1 2 1 3 | 1 12 | (-) 424 | 0.006090 |
| 4 1 1 1 | 1 2 2 3 | 2 12 | (+) 425 | 0.004089 |
| 4 1 1 1 | 1 2 2 3 | 2 12 | (-) 425 | 0.007214 |
| 4 1 1 1 | 1 2 3 3 | 3 12 | (+) 426 | -0.004282 |
| 4 1 1 1 | 1 3 1 3 | 1 13 | (-) 433 | -0.017092 |
| 4 1 1 1 | 1 3 2 3 | 2 13 | (-) 434 | 0.004491 |
| 4 1 1 1 | 1 3 3 3 | 3 13 | (-) 435 | -0.015348 |
| 4 1 1 1 | 1 4 2 3 | 2 14 | (+) 443 | 0.011079 |
| 4 1 1 1 | 1 4 2 3 | 2 14 | (-) 443 | -0.018007 |
| 4 1 1 1 | 1 4 3 3 | 3 14 | (+) 444 | -0.005368 |
| 4 1 1 1 | 1 4 3 3 | 3 14 | (-) 444 | 0.008449 |
| 3 1 2 1 | 2 2 1 3 | 5 12 | (+) 428 | -0.012361 |
| 3 1 2 1 | 2 2 1 3 | 5 12 | (-) 428 | 0.015239 |
| 3 1 2 1 | 1 4 1 3 | 4 14 | (-) 445 | 0.004755 |
| 3 1 2 1 | 2 4 1 3 | 5 14 | (-) 446 | 0.005415 |
| 2 1 3 1 | 1 2 1 3 | 6 12 | (-) 429 | 0.012348 |
| 2 1 3 1 | 2 2 1 3 | 7 12 | (-) 430 | 0.004471 |
| 8 1 5 1 | 1 1 2 3 | 9 11 | (+) 423 | 0.005404 |
| 4 3 1 3 | 1 2 1 1 | 1 19 | (+) 487 | -0.004089 |
| 4 3 1 3 | 1 2 1 1 | 1 19 | (-) 487 | -0.007214 |
| 4 3 1 3 | 1 2 2 1 | 2 19 | (+) 488 | -0.004282 |
| 3 3 2 3 | 1 2 1 1 | 4 19 | (+) 490 | -0.012361 |
| 3 3 2 3 | 1 2 1 1 | 4 19 | (-) 490 | 0.015239 |
| 3 3 2 3 | 2 2 1 1 | 5 19 | (-) 491 | 0.012348 |
| 2 3 3 3 | 1 2 1 1 | 6 19 | (-) 492 | -0.004471 |
| 8 3 5 3 | 1 1 1 1 | 8 18 | (+) 485 | 0.005404 |
| 8 3 5 3 | 1 1 2 1 | 9 18 | (-) 486 | 0.006090 |
| 8 3 5 3 | 1 2 2 1 | 9 19 | (-) 495 | -0.015348 |
| 4 5 1 5 | 1 1 2 1 | 2 20 | (-) 497 | -0.017092 |
| 4 5 1 5 | 1 1 3 1 | 3 20 | (-) 498 | 0.004491 |
| 4 5 1 5 | 1 2 1 1 | 1 21 | (+) 505 | 0.011079 |
| 4 5 1 5 | 1 2 1 1 | 1 21 | (-) 505 | -0.018007 |
| 4 5 1 5 | 1 2 2 1 | 2 21 | (+) 506 | -0.005368 |
| 4 5 1 5 | 1 2 2 1 | 2 21 | (-) 506 | 0.008449 |
| 4 5 1 5 | 1 2 3 1 | 3 21 | (-) 507 | 0.004755 |
| 3 5 2 5 | 1 2 1 1 | 4 21 | (-) 508 | -0.005415 |
| 8 6 2 1 | 1 1 1 3 | 10 7 | (-) 733 | -0.006145 |
| 5 6 3 1 | 1 1 1 3 | 11 7 | (-) 734 | 0.005991 |
| 3 6 5 1 | 1 1 2 2 | 19 4 | (-) 682 | 0.005373 |
| 3 6 5 1 | 1 2 2 2 | 19 5 | (-) 702 | -0.004324 |
| 3 6 5 1 | 1 1 2 3 | 19 7 | (-) 742 | 0.020088 |
| 3 6 5 1 | 1 2 2 3 | 19 8 | (-) 762 | -0.009131 |
| 7 5 1 2 | 1 2 3 1 | 7 11 | (-) 810 | 0.006145 |
| 7 5 1 2 | 1 3 3 1 | 7 12 | (-) 830 | -0.005991 |
| 3 5 5 2 | 1 1 2 1 | 19 10 | (-) 802 | 0.004474 |
| 3 5 5 2 | 1 2 2 1 | 19 11 | (-) 822 | 0.004595 |
| 3 5 5 2 | 1 4 2 1 | 19 13 | (-) 862 | -0.004209 |
| 7 2 1 5 | 1 1 2 2 | 4 19 | (-) 967 | -0.005373 |
| 7 2 1 5 | 2 1 2 2 | 5 19 | (-) 968 | 0.004324 |
| 7 2 1 5 | 1 1 3 2 | 7 19 | (-) 970 | -0.020088 |
| 7 2 1 5 | 2 1 3 2 | 8 19 | (-) 971 | 0.009131 |
| 8 2 2 5 | 1 1 1 2 | 10 19 | (-) 973 | -0.004595 |
| 5 2 3 5 | 2 1 1 2 | 12 19 | (-) 975 | 0.004209 |
| 5 2 3 5 | 6 1 1 2 | 16 19 | (-) 979 | -0.004474 |
| 3 2 5 5 | 2 1 2 2 | 20 19 | (-) 983 | -0.006449 |
| 3 2 5 5 | 1 2 2 2 | 19 20 | (-) 1002 | 0.006449 |
| 8 5 1 1 | 1 1 1 3 | 1 13 | (-) 1136 | -0.005799 |
| 8 5 1 1 | 1 3 1 3 | 1 15 | (-) 1158 | -0.006909 |
| 8 5 1 1 | 1 3 2 3 | 2 15 | (-) 1159 | 0.005214 |
| 8 5 1 1 | 1 4 2 3 | 2 16 | (-) 1170 | 0.004185 |
| 7 5 2 1 | 2 5 1 2 | 5 11 | (-) 1118 | 0.007134 |
| 7 5 2 1 | 3 5 1 2 | 6 11 | (-) 1119 | -0.004697 |
| 7 5 2 1 | 1 6 1 2 | 4 12 | (+) 1128 | -0.006988 |
| 7 5 2 1 | 1 3 1 3 | 4 15 | (-) 1161 | -0.010386 |
| 7 5 2 1 | 2 3 1 3 | 5 15 | (-) 1162 | 0.007780 |
| 4 5 5 1 | 1 6 2 2 | 11 12 | (-) 1135 | -0.008416 |
| 6 6 3 2 | 2 2 1 1 | 8 20 | (-) 1220 | 0.007134 |
| 6 6 3 2 | 3 2 1 1 | 9 20 | (-) 1221 | -0.004697 |
| 8 7 1 3 | 1 1 3 1 | 3 22 | (-) 1237 | -0.008416 |
| 7 7 2 3 | 1 1 1 1 | 4 22 | (-) 1238 | -0.005799 |
| 7 7 2 3 | 1 3 1 1 | 4 24 | (+) 1260 | 0.006988 |
| 7 7 2 3 | 1 3 1 1 | 4 24 | (-) 1260 | -0.010386 |
| 7 7 2 3 | 2 3 1 1 | 5 24 | (-) 1261 | 0.007780 |
| 6 7 3 3 | 1 3 1 1 | 7 24 | (-) 1263 | -0.006909 |
| 6 7 3 3 | 2 3 1 1 | 8 24 | (-) 1264 | 0.005214 |
| 7 1 2 5 | 2 1 1 1 | 5 25 | (-) 1272 | 0.004185 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9994
Printed all single excitations greater than 0.198958
Printed all double excitations greater than 0.004078
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 30.9002 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 4.3317 %
Double Excitation Contribution (+/-): 0.8783 % / 94.7900 %
||T1||/||T2|| : 0.2128
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 | 6 | | 0.147165 |
| 3 2 | 1 1 | 4 | | -0.147165 |
+-----------------------------------------------------------------------------+
| 7 6 5 5 | 1 1 2 2 | 16 16 | (-) 286 | 0.654791 |
| 7 6 1 1 | 1 1 3 3 | 7 7 | (-) 730 | -0.669036 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9590
Printed all single excitations greater than 0.041625
Printed all double excitations greater than 0.195620
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 30.9639 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4884 %
Double Excitation Contribution (+/-): 0.1864 % / 1.3252 %
||T1||/||T2|| : 8.0719
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 | 6 | | -0.701741 |
| 3 2 | 1 1 | 4 | | 0.701741 |
+-----------------------------------------------------------------------------+
| 7 6 5 5 | 1 1 2 2 | 16 16 | (-) 286 | 0.044510 |
| 7 6 1 1 | 1 1 3 3 | 7 7 | (-) 730 | -0.034770 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9940
Printed all single excitations greater than 0.198483
Printed all double excitations greater than 0.024589
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= 1.137902
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.111563 30.247166
2 1.136923 30.937246
3 1.137984 30.966111
Converged root to diff. -0.000082 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -106.587820091554889
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 30.2472 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9640 %
Double Excitation Contribution (+/-): 0.1708 % / 0.8652 %
||T1||/||T2|| : 9.7736
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 | 6 | | 0.703364 |
| 3 2 | 1 1 | 4 | | 0.703364 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 2 | 4 3 | (-) 40 | 0.004313 |
| 3 2 1 1 | 2 1 3 2 | 6 3 | (-) 42 | -0.004529 |
| 3 2 1 1 | 1 2 2 2 | 3 4 | (-) 57 | -0.004313 |
| 3 2 1 1 | 2 1 3 3 | 6 5 | (-) 78 | -0.005064 |
| 3 2 1 1 | 1 2 2 3 | 3 6 | (-) 93 | 0.004529 |
| 3 2 1 1 | 1 2 3 3 | 5 6 | (-) 95 | 0.005064 |
| 4 2 2 1 | 1 1 1 3 | 7 5 | (-) 79 | 0.005684 |
| 1 2 3 1 | 2 1 1 2 | 9 3 | (-) 45 | 0.008676 |
| 1 2 3 1 | 5 1 1 2 | 12 3 | (+) 48 | 0.005829 |
| 1 2 3 1 | 5 1 1 2 | 12 3 | (-) 48 | -0.011310 |
| 1 2 3 1 | 1 1 1 3 | 8 5 | (-) 80 | -0.007521 |
| 1 2 3 1 | 5 1 1 3 | 12 5 | (-) 84 | -0.004845 |
| 7 2 5 1 | 1 1 2 2 | 16 3 | (+) 52 | 0.006977 |
| 7 2 5 1 | 1 1 2 2 | 16 3 | (-) 52 | -0.011981 |
| 7 2 5 1 | 2 1 2 2 | 17 3 | (-) 53 | 0.007989 |
| 7 2 5 1 | 1 1 2 3 | 16 5 | (-) 88 | -0.018999 |
| 7 2 5 1 | 2 1 2 3 | 17 5 | (-) 89 | 0.008023 |
| 3 1 1 2 | 1 1 2 1 | 3 7 | (+) 111 | 0.005829 |
| 3 1 1 2 | 1 1 2 1 | 3 7 | (-) 111 | 0.011310 |
| 3 1 1 2 | 1 1 3 1 | 5 7 | (-) 113 | 0.004845 |
| 3 1 1 2 | 1 2 3 1 | 5 8 | (-) 131 | -0.005684 |
| 3 1 1 2 | 1 3 3 1 | 5 9 | (-) 149 | 0.007521 |
| 3 1 1 2 | 1 4 2 1 | 3 10 | (-) 165 | 0.008676 |
| 1 1 3 2 | 1 1 1 1 | 8 7 | (-) 116 | 0.004247 |
| 1 1 3 2 | 2 3 1 1 | 9 9 | (-) 153 | 0.007267 |
| 1 1 3 2 | 5 3 1 1 | 12 9 | (-) 156 | -0.004247 |
| 1 1 3 2 | 1 4 1 1 | 8 10 | (+) 170 | 0.008703 |
| 1 1 3 2 | 1 4 1 1 | 8 10 | (-) 170 | 0.007267 |
| 7 1 5 2 | 1 2 2 1 | 16 8 | (+) 142 | -0.007044 |
| 7 1 5 2 | 1 3 2 1 | 16 9 | (+) 160 | 0.011793 |
| 7 1 5 2 | 1 3 2 1 | 16 9 | (-) 160 | -0.016613 |
| 3 6 1 5 | 1 1 2 2 | 3 16 | (+) 273 | 0.006977 |
| 3 6 1 5 | 1 1 2 2 | 3 16 | (-) 273 | 0.011981 |
| 3 6 1 5 | 1 1 3 2 | 5 16 | (-) 275 | 0.018999 |
| 3 6 1 5 | 1 2 2 2 | 3 17 | (-) 291 | -0.007989 |
| 3 6 1 5 | 1 2 3 2 | 5 17 | (-) 293 | -0.008023 |
| 4 6 2 5 | 1 1 1 2 | 7 16 | (+) 277 | -0.007044 |
| 1 6 3 5 | 1 1 1 2 | 8 16 | (+) 278 | 0.011793 |
| 1 6 3 5 | 1 1 1 2 | 8 16 | (-) 278 | 0.016613 |
| 4 1 1 1 | 1 2 1 3 | 1 12 | (-) 424 | 0.006087 |
| 4 1 1 1 | 1 2 2 3 | 2 12 | (+) 425 | 0.004088 |
| 4 1 1 1 | 1 2 2 3 | 2 12 | (-) 425 | 0.007211 |
| 4 1 1 1 | 1 2 3 3 | 3 12 | (+) 426 | -0.004282 |
| 4 1 1 1 | 1 3 1 3 | 1 13 | (-) 433 | -0.017064 |
| 4 1 1 1 | 1 3 2 3 | 2 13 | (-) 434 | 0.004492 |
| 4 1 1 1 | 1 3 3 3 | 3 13 | (-) 435 | -0.015325 |
| 4 1 1 1 | 1 4 2 3 | 2 14 | (+) 443 | 0.011052 |
| 4 1 1 1 | 1 4 2 3 | 2 14 | (-) 443 | -0.017975 |
| 4 1 1 1 | 1 4 3 3 | 3 14 | (+) 444 | -0.005364 |
| 4 1 1 1 | 1 4 3 3 | 3 14 | (-) 444 | 0.008446 |
| 3 1 2 1 | 2 2 1 3 | 5 12 | (+) 428 | -0.012332 |
| 3 1 2 1 | 2 2 1 3 | 5 12 | (-) 428 | 0.015212 |
| 3 1 2 1 | 1 4 1 3 | 4 14 | (-) 445 | 0.004753 |
| 3 1 2 1 | 2 4 1 3 | 5 14 | (-) 446 | 0.005412 |
| 2 1 3 1 | 1 2 1 3 | 6 12 | (-) 429 | 0.012331 |
| 2 1 3 1 | 2 2 1 3 | 7 12 | (-) 430 | 0.004468 |
| 8 1 5 1 | 1 1 2 3 | 9 11 | (+) 423 | 0.005394 |
| 4 3 1 3 | 1 2 1 1 | 1 19 | (+) 487 | -0.004088 |
| 4 3 1 3 | 1 2 1 1 | 1 19 | (-) 487 | -0.007211 |
| 4 3 1 3 | 1 2 2 1 | 2 19 | (+) 488 | -0.004282 |
| 3 3 2 3 | 1 2 1 1 | 4 19 | (+) 490 | -0.012332 |
| 3 3 2 3 | 1 2 1 1 | 4 19 | (-) 490 | 0.015212 |
| 3 3 2 3 | 2 2 1 1 | 5 19 | (-) 491 | 0.012331 |
| 2 3 3 3 | 1 2 1 1 | 6 19 | (-) 492 | -0.004468 |
| 8 3 5 3 | 1 1 1 1 | 8 18 | (+) 485 | 0.005394 |
| 8 3 5 3 | 1 1 2 1 | 9 18 | (-) 486 | 0.006087 |
| 8 3 5 3 | 1 2 2 1 | 9 19 | (-) 495 | -0.015325 |
| 4 5 1 5 | 1 1 2 1 | 2 20 | (-) 497 | -0.017064 |
| 4 5 1 5 | 1 1 3 1 | 3 20 | (-) 498 | 0.004492 |
| 4 5 1 5 | 1 2 1 1 | 1 21 | (+) 505 | 0.011052 |
| 4 5 1 5 | 1 2 1 1 | 1 21 | (-) 505 | -0.017975 |
| 4 5 1 5 | 1 2 2 1 | 2 21 | (+) 506 | -0.005364 |
| 4 5 1 5 | 1 2 2 1 | 2 21 | (-) 506 | 0.008446 |
| 4 5 1 5 | 1 2 3 1 | 3 21 | (-) 507 | 0.004753 |
| 3 5 2 5 | 1 2 1 1 | 4 21 | (-) 508 | -0.005412 |
| 8 6 2 1 | 1 1 1 3 | 10 7 | (-) 733 | -0.006136 |
| 5 6 3 1 | 1 1 1 3 | 11 7 | (-) 734 | 0.005990 |
| 3 6 5 1 | 1 1 2 2 | 19 4 | (-) 682 | 0.005370 |
| 3 6 5 1 | 1 2 2 2 | 19 5 | (-) 702 | -0.004322 |
| 3 6 5 1 | 1 1 2 3 | 19 7 | (-) 742 | 0.020032 |
| 3 6 5 1 | 1 2 2 3 | 19 8 | (-) 762 | -0.009120 |
| 7 5 1 2 | 1 2 3 1 | 7 11 | (-) 810 | 0.006136 |
| 7 5 1 2 | 1 3 3 1 | 7 12 | (-) 830 | -0.005990 |
| 3 5 5 2 | 1 1 2 1 | 19 10 | (-) 802 | 0.004473 |
| 3 5 5 2 | 1 2 2 1 | 19 11 | (-) 822 | 0.004586 |
| 3 5 5 2 | 1 4 2 1 | 19 13 | (-) 862 | -0.004208 |
| 7 2 1 5 | 1 1 2 2 | 4 19 | (-) 967 | -0.005370 |
| 7 2 1 5 | 2 1 2 2 | 5 19 | (-) 968 | 0.004322 |
| 7 2 1 5 | 1 1 3 2 | 7 19 | (-) 970 | -0.020032 |
| 7 2 1 5 | 2 1 3 2 | 8 19 | (-) 971 | 0.009120 |
| 8 2 2 5 | 1 1 1 2 | 10 19 | (-) 973 | -0.004586 |
| 5 2 3 5 | 2 1 1 2 | 12 19 | (-) 975 | 0.004208 |
| 5 2 3 5 | 6 1 1 2 | 16 19 | (-) 979 | -0.004473 |
| 3 2 5 5 | 2 1 2 2 | 20 19 | (-) 983 | -0.006451 |
| 3 2 5 5 | 1 2 2 2 | 19 20 | (-) 1002 | 0.006451 |
| 8 5 1 1 | 1 1 1 3 | 1 13 | (-) 1136 | -0.005789 |
| 8 5 1 1 | 1 3 1 3 | 1 15 | (-) 1158 | -0.006903 |
| 8 5 1 1 | 1 3 2 3 | 2 15 | (-) 1159 | 0.005214 |
| 8 5 1 1 | 1 4 2 3 | 2 16 | (-) 1170 | 0.004180 |
| 7 5 2 1 | 2 5 1 2 | 5 11 | (-) 1118 | 0.007117 |
| 7 5 2 1 | 3 5 1 2 | 6 11 | (-) 1119 | -0.004693 |
| 7 5 2 1 | 1 6 1 2 | 4 12 | (+) 1128 | -0.006980 |
| 7 5 2 1 | 1 3 1 3 | 4 15 | (-) 1161 | -0.010375 |
| 7 5 2 1 | 2 3 1 3 | 5 15 | (-) 1162 | 0.007779 |
| 4 5 5 1 | 1 6 2 2 | 11 12 | (-) 1135 | -0.008402 |
| 6 6 3 2 | 2 2 1 1 | 8 20 | (-) 1220 | 0.007117 |
| 6 6 3 2 | 3 2 1 1 | 9 20 | (-) 1221 | -0.004693 |
| 8 7 1 3 | 1 1 3 1 | 3 22 | (-) 1237 | -0.008402 |
| 7 7 2 3 | 1 1 1 1 | 4 22 | (-) 1238 | -0.005789 |
| 7 7 2 3 | 1 3 1 1 | 4 24 | (+) 1260 | 0.006980 |
| 7 7 2 3 | 1 3 1 1 | 4 24 | (-) 1260 | -0.010375 |
| 7 7 2 3 | 2 3 1 1 | 5 24 | (-) 1261 | 0.007779 |
| 6 7 3 3 | 1 3 1 1 | 7 24 | (-) 1263 | -0.006903 |
| 6 7 3 3 | 2 3 1 1 | 8 24 | (-) 1264 | 0.005214 |
| 7 1 2 5 | 2 1 1 1 | 5 25 | (-) 1272 | 0.004180 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9994
Printed all single excitations greater than 0.198961
Printed all double excitations greater than 0.004071
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 30.9372 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 19.1290 %
Double Excitation Contribution (+/-): 0.7663 % / 80.1047 %
||T1||/||T2|| : 0.4864
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 | 6 | | 0.309265 |
| 3 2 | 1 1 | 4 | | -0.309265 |
+-----------------------------------------------------------------------------+
| 7 6 5 5 | 1 1 2 2 | 16 16 | (-) 286 | 0.600251 |
| 7 6 1 1 | 1 1 3 3 | 7 7 | (-) 730 | -0.615207 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9644
Printed all single excitations greater than 0.087473
Printed all double excitations greater than 0.179857
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 30.9661 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0694 %
Double Excitation Contribution (+/-): 0.1981 % / 2.7326 %
||T1||/||T2|| : 5.7552
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 | 6 | | -0.696668 |
| 3 2 | 1 1 | 4 | | 0.696668 |
+-----------------------------------------------------------------------------+
| 7 6 5 5 | 1 1 2 2 | 16 16 | (-) 286 | 0.094899 |
| 7 6 1 1 | 1 1 3 3 | 7 7 | (-) 730 | -0.086160 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9935
Printed all single excitations greater than 0.197048
Printed all double excitations greater than 0.034238
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= 1.136923
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.111563 30.247160
2 1.136938 30.937656
Converged root to diff. -0.000015 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -106.588865800525426
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 30.2472 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9640 %
Double Excitation Contribution (+/-): 0.1708 % / 0.8652 %
||T1||/||T2|| : 9.7736
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 | 6 | | 0.703364 |
| 3 2 | 1 1 | 4 | | 0.703364 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 2 | 4 3 | (-) 40 | 0.004313 |
| 3 2 1 1 | 2 1 3 2 | 6 3 | (-) 42 | -0.004529 |
| 3 2 1 1 | 1 2 2 2 | 3 4 | (-) 57 | -0.004313 |
| 3 2 1 1 | 2 1 3 3 | 6 5 | (-) 78 | -0.005064 |
| 3 2 1 1 | 1 2 2 3 | 3 6 | (-) 93 | 0.004529 |
| 3 2 1 1 | 1 2 3 3 | 5 6 | (-) 95 | 0.005064 |
| 4 2 2 1 | 1 1 1 3 | 7 5 | (-) 79 | 0.005684 |
| 1 2 3 1 | 2 1 1 2 | 9 3 | (-) 45 | 0.008676 |
| 1 2 3 1 | 5 1 1 2 | 12 3 | (+) 48 | 0.005829 |
| 1 2 3 1 | 5 1 1 2 | 12 3 | (-) 48 | -0.011310 |
| 1 2 3 1 | 1 1 1 3 | 8 5 | (-) 80 | -0.007521 |
| 1 2 3 1 | 5 1 1 3 | 12 5 | (-) 84 | -0.004845 |
| 7 2 5 1 | 1 1 2 2 | 16 3 | (+) 52 | 0.006977 |
| 7 2 5 1 | 1 1 2 2 | 16 3 | (-) 52 | -0.011981 |
| 7 2 5 1 | 2 1 2 2 | 17 3 | (-) 53 | 0.007989 |
| 7 2 5 1 | 1 1 2 3 | 16 5 | (-) 88 | -0.018999 |
| 7 2 5 1 | 2 1 2 3 | 17 5 | (-) 89 | 0.008023 |
| 3 1 1 2 | 1 1 2 1 | 3 7 | (+) 111 | 0.005829 |
| 3 1 1 2 | 1 1 2 1 | 3 7 | (-) 111 | 0.011310 |
| 3 1 1 2 | 1 1 3 1 | 5 7 | (-) 113 | 0.004845 |
| 3 1 1 2 | 1 2 3 1 | 5 8 | (-) 131 | -0.005684 |
| 3 1 1 2 | 1 3 3 1 | 5 9 | (-) 149 | 0.007521 |
| 3 1 1 2 | 1 4 2 1 | 3 10 | (-) 165 | 0.008676 |
| 1 1 3 2 | 1 1 1 1 | 8 7 | (-) 116 | 0.004247 |
| 1 1 3 2 | 2 3 1 1 | 9 9 | (-) 153 | 0.007267 |
| 1 1 3 2 | 5 3 1 1 | 12 9 | (-) 156 | -0.004247 |
| 1 1 3 2 | 1 4 1 1 | 8 10 | (+) 170 | 0.008703 |
| 1 1 3 2 | 1 4 1 1 | 8 10 | (-) 170 | 0.007267 |
| 7 1 5 2 | 1 2 2 1 | 16 8 | (+) 142 | -0.007044 |
| 7 1 5 2 | 1 3 2 1 | 16 9 | (+) 160 | 0.011793 |
| 7 1 5 2 | 1 3 2 1 | 16 9 | (-) 160 | -0.016613 |
| 3 6 1 5 | 1 1 2 2 | 3 16 | (+) 273 | 0.006977 |
| 3 6 1 5 | 1 1 2 2 | 3 16 | (-) 273 | 0.011981 |
| 3 6 1 5 | 1 1 3 2 | 5 16 | (-) 275 | 0.018999 |
| 3 6 1 5 | 1 2 2 2 | 3 17 | (-) 291 | -0.007989 |
| 3 6 1 5 | 1 2 3 2 | 5 17 | (-) 293 | -0.008023 |
| 4 6 2 5 | 1 1 1 2 | 7 16 | (+) 277 | -0.007044 |
| 1 6 3 5 | 1 1 1 2 | 8 16 | (+) 278 | 0.011793 |
| 1 6 3 5 | 1 1 1 2 | 8 16 | (-) 278 | 0.016613 |
| 4 1 1 1 | 1 2 1 3 | 1 12 | (-) 424 | 0.006087 |
| 4 1 1 1 | 1 2 2 3 | 2 12 | (+) 425 | 0.004088 |
| 4 1 1 1 | 1 2 2 3 | 2 12 | (-) 425 | 0.007211 |
| 4 1 1 1 | 1 2 3 3 | 3 12 | (+) 426 | -0.004282 |
| 4 1 1 1 | 1 3 1 3 | 1 13 | (-) 433 | -0.017064 |
| 4 1 1 1 | 1 3 2 3 | 2 13 | (-) 434 | 0.004492 |
| 4 1 1 1 | 1 3 3 3 | 3 13 | (-) 435 | -0.015325 |
| 4 1 1 1 | 1 4 2 3 | 2 14 | (+) 443 | 0.011052 |
| 4 1 1 1 | 1 4 2 3 | 2 14 | (-) 443 | -0.017975 |
| 4 1 1 1 | 1 4 3 3 | 3 14 | (+) 444 | -0.005364 |
| 4 1 1 1 | 1 4 3 3 | 3 14 | (-) 444 | 0.008446 |
| 3 1 2 1 | 2 2 1 3 | 5 12 | (+) 428 | -0.012332 |
| 3 1 2 1 | 2 2 1 3 | 5 12 | (-) 428 | 0.015212 |
| 3 1 2 1 | 1 4 1 3 | 4 14 | (-) 445 | 0.004753 |
| 3 1 2 1 | 2 4 1 3 | 5 14 | (-) 446 | 0.005412 |
| 2 1 3 1 | 1 2 1 3 | 6 12 | (-) 429 | 0.012331 |
| 2 1 3 1 | 2 2 1 3 | 7 12 | (-) 430 | 0.004468 |
| 8 1 5 1 | 1 1 2 3 | 9 11 | (+) 423 | 0.005394 |
| 4 3 1 3 | 1 2 1 1 | 1 19 | (+) 487 | -0.004088 |
| 4 3 1 3 | 1 2 1 1 | 1 19 | (-) 487 | -0.007211 |
| 4 3 1 3 | 1 2 2 1 | 2 19 | (+) 488 | -0.004282 |
| 3 3 2 3 | 1 2 1 1 | 4 19 | (+) 490 | -0.012332 |
| 3 3 2 3 | 1 2 1 1 | 4 19 | (-) 490 | 0.015212 |
| 3 3 2 3 | 2 2 1 1 | 5 19 | (-) 491 | 0.012331 |
| 2 3 3 3 | 1 2 1 1 | 6 19 | (-) 492 | -0.004468 |
| 8 3 5 3 | 1 1 1 1 | 8 18 | (+) 485 | 0.005394 |
| 8 3 5 3 | 1 1 2 1 | 9 18 | (-) 486 | 0.006087 |
| 8 3 5 3 | 1 2 2 1 | 9 19 | (-) 495 | -0.015325 |
| 4 5 1 5 | 1 1 2 1 | 2 20 | (-) 497 | -0.017064 |
| 4 5 1 5 | 1 1 3 1 | 3 20 | (-) 498 | 0.004492 |
| 4 5 1 5 | 1 2 1 1 | 1 21 | (+) 505 | 0.011052 |
| 4 5 1 5 | 1 2 1 1 | 1 21 | (-) 505 | -0.017975 |
| 4 5 1 5 | 1 2 2 1 | 2 21 | (+) 506 | -0.005364 |
| 4 5 1 5 | 1 2 2 1 | 2 21 | (-) 506 | 0.008446 |
| 4 5 1 5 | 1 2 3 1 | 3 21 | (-) 507 | 0.004753 |
| 3 5 2 5 | 1 2 1 1 | 4 21 | (-) 508 | -0.005412 |
| 8 6 2 1 | 1 1 1 3 | 10 7 | (-) 733 | -0.006136 |
| 5 6 3 1 | 1 1 1 3 | 11 7 | (-) 734 | 0.005990 |
| 3 6 5 1 | 1 1 2 2 | 19 4 | (-) 682 | 0.005370 |
| 3 6 5 1 | 1 2 2 2 | 19 5 | (-) 702 | -0.004322 |
| 3 6 5 1 | 1 1 2 3 | 19 7 | (-) 742 | 0.020032 |
| 3 6 5 1 | 1 2 2 3 | 19 8 | (-) 762 | -0.009120 |
| 7 5 1 2 | 1 2 3 1 | 7 11 | (-) 810 | 0.006136 |
| 7 5 1 2 | 1 3 3 1 | 7 12 | (-) 830 | -0.005990 |
| 3 5 5 2 | 1 1 2 1 | 19 10 | (-) 802 | 0.004473 |
| 3 5 5 2 | 1 2 2 1 | 19 11 | (-) 822 | 0.004586 |
| 3 5 5 2 | 1 4 2 1 | 19 13 | (-) 862 | -0.004208 |
| 7 2 1 5 | 1 1 2 2 | 4 19 | (-) 967 | -0.005370 |
| 7 2 1 5 | 2 1 2 2 | 5 19 | (-) 968 | 0.004322 |
| 7 2 1 5 | 1 1 3 2 | 7 19 | (-) 970 | -0.020032 |
| 7 2 1 5 | 2 1 3 2 | 8 19 | (-) 971 | 0.009120 |
| 8 2 2 5 | 1 1 1 2 | 10 19 | (-) 973 | -0.004586 |
| 5 2 3 5 | 2 1 1 2 | 12 19 | (-) 975 | 0.004208 |
| 5 2 3 5 | 6 1 1 2 | 16 19 | (-) 979 | -0.004473 |
| 3 2 5 5 | 2 1 2 2 | 20 19 | (-) 983 | -0.006451 |
| 3 2 5 5 | 1 2 2 2 | 19 20 | (-) 1002 | 0.006451 |
| 8 5 1 1 | 1 1 1 3 | 1 13 | (-) 1136 | -0.005789 |
| 8 5 1 1 | 1 3 1 3 | 1 15 | (-) 1158 | -0.006903 |
| 8 5 1 1 | 1 3 2 3 | 2 15 | (-) 1159 | 0.005214 |
| 8 5 1 1 | 1 4 2 3 | 2 16 | (-) 1170 | 0.004180 |
| 7 5 2 1 | 2 5 1 2 | 5 11 | (-) 1118 | 0.007117 |
| 7 5 2 1 | 3 5 1 2 | 6 11 | (-) 1119 | -0.004693 |
| 7 5 2 1 | 1 6 1 2 | 4 12 | (+) 1128 | -0.006980 |
| 7 5 2 1 | 1 3 1 3 | 4 15 | (-) 1161 | -0.010375 |
| 7 5 2 1 | 2 3 1 3 | 5 15 | (-) 1162 | 0.007779 |
| 4 5 5 1 | 1 6 2 2 | 11 12 | (-) 1135 | -0.008402 |
| 6 6 3 2 | 2 2 1 1 | 8 20 | (-) 1220 | 0.007117 |
| 6 6 3 2 | 3 2 1 1 | 9 20 | (-) 1221 | -0.004693 |
| 8 7 1 3 | 1 1 3 1 | 3 22 | (-) 1237 | -0.008402 |
| 7 7 2 3 | 1 1 1 1 | 4 22 | (-) 1238 | -0.005789 |
| 7 7 2 3 | 1 3 1 1 | 4 24 | (+) 1260 | 0.006980 |
| 7 7 2 3 | 1 3 1 1 | 4 24 | (-) 1260 | -0.010375 |
| 7 7 2 3 | 2 3 1 1 | 5 24 | (-) 1261 | 0.007779 |
| 6 7 3 3 | 1 3 1 1 | 7 24 | (-) 1263 | -0.006903 |
| 6 7 3 3 | 2 3 1 1 | 8 24 | (-) 1264 | 0.005214 |
| 7 1 2 5 | 2 1 1 1 | 5 25 | (-) 1272 | 0.004180 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9994
Printed all single excitations greater than 0.198961
Printed all double excitations greater than 0.004071
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 30.9377 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 19.1290 %
Double Excitation Contribution (+/-): 0.7663 % / 80.1047 %
||T1||/||T2|| : 0.4864
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 | 6 | | 0.309265 |
| 3 2 | 1 1 | 4 | | -0.309265 |
+-----------------------------------------------------------------------------+
| 7 6 5 5 | 1 1 2 2 | 16 16 | (-) 286 | 0.600251 |
| 7 6 1 1 | 1 1 3 3 | 7 7 | (-) 730 | -0.615207 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9644
Printed all single excitations greater than 0.087473
Printed all double excitations greater than 0.179857
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.111563
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.111577 30.247536
Converged root to diff. -0.000014 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -106.614227232783392
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 30.2475 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9652 %
Double Excitation Contribution (+/-): 0.1706 % / 0.8642 %
||T1||/||T2|| : 9.7795
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 | 6 | | 0.703368 |
| 3 2 | 1 1 | 4 | | 0.703368 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 2 | 4 3 | (-) 40 | 0.004312 |
| 3 2 1 1 | 2 1 3 2 | 6 3 | (-) 42 | -0.004529 |
| 3 2 1 1 | 1 2 2 2 | 3 4 | (-) 57 | -0.004312 |
| 3 2 1 1 | 2 1 3 3 | 6 5 | (-) 78 | -0.005064 |
| 3 2 1 1 | 1 2 2 3 | 3 6 | (-) 93 | 0.004529 |
| 3 2 1 1 | 1 2 3 3 | 5 6 | (-) 95 | 0.005064 |
| 4 2 2 1 | 1 1 1 3 | 7 5 | (-) 79 | 0.005680 |
| 1 2 3 1 | 2 1 1 2 | 9 3 | (-) 45 | 0.008674 |
| 1 2 3 1 | 5 1 1 2 | 12 3 | (+) 48 | 0.005827 |
| 1 2 3 1 | 5 1 1 2 | 12 3 | (-) 48 | -0.011308 |
| 1 2 3 1 | 1 1 1 3 | 8 5 | (-) 80 | -0.007516 |
| 1 2 3 1 | 5 1 1 3 | 12 5 | (-) 84 | -0.004845 |
| 7 2 5 1 | 1 1 2 2 | 16 3 | (+) 52 | 0.006974 |
| 7 2 5 1 | 1 1 2 2 | 16 3 | (-) 52 | -0.011978 |
| 7 2 5 1 | 2 1 2 2 | 17 3 | (-) 53 | 0.007988 |
| 7 2 5 1 | 1 1 2 3 | 16 5 | (-) 88 | -0.018968 |
| 7 2 5 1 | 2 1 2 3 | 17 5 | (-) 89 | 0.008015 |
| 3 1 1 2 | 1 1 2 1 | 3 7 | (+) 111 | 0.005827 |
| 3 1 1 2 | 1 1 2 1 | 3 7 | (-) 111 | 0.011308 |
| 3 1 1 2 | 1 1 3 1 | 5 7 | (-) 113 | 0.004845 |
| 3 1 1 2 | 1 2 3 1 | 5 8 | (-) 131 | -0.005680 |
| 3 1 1 2 | 1 3 3 1 | 5 9 | (-) 149 | 0.007516 |
| 3 1 1 2 | 1 4 2 1 | 3 10 | (-) 165 | 0.008674 |
| 1 1 3 2 | 1 1 1 1 | 8 7 | (-) 116 | 0.004246 |
| 1 1 3 2 | 2 3 1 1 | 9 9 | (-) 153 | 0.007266 |
| 1 1 3 2 | 5 3 1 1 | 12 9 | (-) 156 | -0.004246 |
| 1 1 3 2 | 1 4 1 1 | 8 10 | (+) 170 | 0.008701 |
| 1 1 3 2 | 1 4 1 1 | 8 10 | (-) 170 | 0.007266 |
| 7 1 5 2 | 1 2 2 1 | 16 8 | (+) 142 | -0.007036 |
| 7 1 5 2 | 1 3 2 1 | 16 9 | (+) 160 | 0.011782 |
| 7 1 5 2 | 1 3 2 1 | 16 9 | (-) 160 | -0.016602 |
| 3 6 1 5 | 1 1 2 2 | 3 16 | (+) 273 | 0.006974 |
| 3 6 1 5 | 1 1 2 2 | 3 16 | (-) 273 | 0.011978 |
| 3 6 1 5 | 1 1 3 2 | 5 16 | (-) 275 | 0.018968 |
| 3 6 1 5 | 1 2 2 2 | 3 17 | (-) 291 | -0.007988 |
| 3 6 1 5 | 1 2 3 2 | 5 17 | (-) 293 | -0.008015 |
| 4 6 2 5 | 1 1 1 2 | 7 16 | (+) 277 | -0.007036 |
| 1 6 3 5 | 1 1 1 2 | 8 16 | (+) 278 | 0.011782 |
| 1 6 3 5 | 1 1 1 2 | 8 16 | (-) 278 | 0.016602 |
| 4 1 1 1 | 1 2 1 3 | 1 12 | (-) 424 | 0.006086 |
| 4 1 1 1 | 1 2 2 3 | 2 12 | (+) 425 | 0.004087 |
| 4 1 1 1 | 1 2 2 3 | 2 12 | (-) 425 | 0.007210 |
| 4 1 1 1 | 1 2 3 3 | 3 12 | (+) 426 | -0.004282 |
| 4 1 1 1 | 1 3 1 3 | 1 13 | (-) 433 | -0.017057 |
| 4 1 1 1 | 1 3 2 3 | 2 13 | (-) 434 | 0.004492 |
| 4 1 1 1 | 1 3 3 3 | 3 13 | (-) 435 | -0.015319 |
| 4 1 1 1 | 1 4 2 3 | 2 14 | (+) 443 | 0.011042 |
| 4 1 1 1 | 1 4 2 3 | 2 14 | (-) 443 | -0.017964 |
| 4 1 1 1 | 1 4 3 3 | 3 14 | (+) 444 | -0.005363 |
| 4 1 1 1 | 1 4 3 3 | 3 14 | (-) 444 | 0.008445 |
| 3 1 2 1 | 2 2 1 3 | 5 12 | (+) 428 | -0.012322 |
| 3 1 2 1 | 2 2 1 3 | 5 12 | (-) 428 | 0.015203 |
| 3 1 2 1 | 1 4 1 3 | 4 14 | (-) 445 | 0.004752 |
| 3 1 2 1 | 2 4 1 3 | 5 14 | (-) 446 | 0.005411 |
| 2 1 3 1 | 1 2 1 3 | 6 12 | (-) 429 | 0.012326 |
| 2 1 3 1 | 2 2 1 3 | 7 12 | (-) 430 | 0.004467 |
| 8 1 5 1 | 1 1 2 3 | 9 11 | (+) 423 | 0.005391 |
| 4 3 1 3 | 1 2 1 1 | 1 19 | (+) 487 | -0.004087 |
| 4 3 1 3 | 1 2 1 1 | 1 19 | (-) 487 | -0.007210 |
| 4 3 1 3 | 1 2 2 1 | 2 19 | (+) 488 | -0.004282 |
| 3 3 2 3 | 1 2 1 1 | 4 19 | (+) 490 | -0.012322 |
| 3 3 2 3 | 1 2 1 1 | 4 19 | (-) 490 | 0.015203 |
| 3 3 2 3 | 2 2 1 1 | 5 19 | (-) 491 | 0.012326 |
| 2 3 3 3 | 1 2 1 1 | 6 19 | (-) 492 | -0.004467 |
| 8 3 5 3 | 1 1 1 1 | 8 18 | (+) 485 | 0.005391 |
| 8 3 5 3 | 1 1 2 1 | 9 18 | (-) 486 | 0.006086 |
| 8 3 5 3 | 1 2 2 1 | 9 19 | (-) 495 | -0.015319 |
| 4 5 1 5 | 1 1 2 1 | 2 20 | (-) 497 | -0.017057 |
| 4 5 1 5 | 1 1 3 1 | 3 20 | (-) 498 | 0.004492 |
| 4 5 1 5 | 1 2 1 1 | 1 21 | (+) 505 | 0.011042 |
| 4 5 1 5 | 1 2 1 1 | 1 21 | (-) 505 | -0.017964 |
| 4 5 1 5 | 1 2 2 1 | 2 21 | (+) 506 | -0.005363 |
| 4 5 1 5 | 1 2 2 1 | 2 21 | (-) 506 | 0.008445 |
| 4 5 1 5 | 1 2 3 1 | 3 21 | (-) 507 | 0.004752 |
| 3 5 2 5 | 1 2 1 1 | 4 21 | (-) 508 | -0.005411 |
| 8 6 2 1 | 1 1 1 3 | 10 7 | (-) 733 | -0.006130 |
| 5 6 3 1 | 1 1 1 3 | 11 7 | (-) 734 | 0.005989 |
| 3 6 5 1 | 1 1 2 2 | 19 4 | (-) 682 | 0.005370 |
| 3 6 5 1 | 1 2 2 2 | 19 5 | (-) 702 | -0.004322 |
| 3 6 5 1 | 1 1 2 3 | 19 7 | (-) 742 | 0.020005 |
| 3 6 5 1 | 1 2 2 3 | 19 8 | (-) 762 | -0.009113 |
| 7 5 1 2 | 1 2 3 1 | 7 11 | (-) 810 | 0.006130 |
| 7 5 1 2 | 1 3 3 1 | 7 12 | (-) 830 | -0.005989 |
| 3 5 5 2 | 1 1 2 1 | 19 10 | (-) 802 | 0.004473 |
| 3 5 5 2 | 1 2 2 1 | 19 11 | (-) 822 | 0.004582 |
| 3 5 5 2 | 1 4 2 1 | 19 13 | (-) 862 | -0.004208 |
| 7 2 1 5 | 1 1 2 2 | 4 19 | (-) 967 | -0.005370 |
| 7 2 1 5 | 2 1 2 2 | 5 19 | (-) 968 | 0.004322 |
| 7 2 1 5 | 1 1 3 2 | 7 19 | (-) 970 | -0.020005 |
| 7 2 1 5 | 2 1 3 2 | 8 19 | (-) 971 | 0.009113 |
| 8 2 2 5 | 1 1 1 2 | 10 19 | (-) 973 | -0.004582 |
| 5 2 3 5 | 2 1 1 2 | 12 19 | (-) 975 | 0.004208 |
| 5 2 3 5 | 6 1 1 2 | 16 19 | (-) 979 | -0.004473 |
| 3 2 5 5 | 2 1 2 2 | 20 19 | (-) 983 | -0.006452 |
| 3 2 5 5 | 1 2 2 2 | 19 20 | (-) 1002 | 0.006452 |
| 8 5 1 1 | 1 1 1 3 | 1 13 | (-) 1136 | -0.005784 |
| 8 5 1 1 | 1 3 1 3 | 1 15 | (-) 1158 | -0.006902 |
| 8 5 1 1 | 1 3 2 3 | 2 15 | (-) 1159 | 0.005213 |
| 8 5 1 1 | 1 4 2 3 | 2 16 | (-) 1170 | 0.004178 |
| 7 5 2 1 | 2 5 1 2 | 5 11 | (-) 1118 | 0.007108 |
| 7 5 2 1 | 3 5 1 2 | 6 11 | (-) 1119 | -0.004691 |
| 7 5 2 1 | 1 6 1 2 | 4 12 | (+) 1128 | -0.006977 |
| 7 5 2 1 | 1 3 1 3 | 4 15 | (-) 1161 | -0.010373 |
| 7 5 2 1 | 2 3 1 3 | 5 15 | (-) 1162 | 0.007779 |
| 4 5 5 1 | 1 6 2 2 | 11 12 | (-) 1135 | -0.008396 |
| 6 6 3 2 | 2 2 1 1 | 8 20 | (-) 1220 | 0.007108 |
| 6 6 3 2 | 3 2 1 1 | 9 20 | (-) 1221 | -0.004691 |
| 8 7 1 3 | 1 1 3 1 | 3 22 | (-) 1237 | -0.008396 |
| 7 7 2 3 | 1 1 1 1 | 4 22 | (-) 1238 | -0.005784 |
| 7 7 2 3 | 1 3 1 1 | 4 24 | (+) 1260 | 0.006977 |
| 7 7 2 3 | 1 3 1 1 | 4 24 | (-) 1260 | -0.010373 |
| 7 7 2 3 | 2 3 1 1 | 5 24 | (-) 1261 | 0.007779 |
| 6 7 3 3 | 1 3 1 1 | 7 24 | (-) 1263 | -0.006902 |
| 6 7 3 3 | 2 3 1 1 | 8 24 | (-) 1264 | 0.005213 |
| 7 1 2 5 | 2 1 1 1 | 5 25 | (-) 1272 | 0.004178 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9994
Printed all single excitations greater than 0.198963
Printed all double excitations greater than 0.004069
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1907
Converging for 3 roots.
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 5
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.956233
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8578647675 23.3436877893
2 0.8632208097 23.4894331097
3 0.9560285391 26.0148598919
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -106.867938989390922
@@ 5 2 -106.862582947255447
@@ 5 3 -106.769775217862318
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.3437 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0344 %
Double Excitation Contribution : 3.9656 %
||T1||/||T2|| : 4.9210
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 19 | | 0.684946 |
| 7 3 | 1 1 | 22 | | -0.684946 |
+-----------------------------------------------------------------------------+
| 6 1 1 2 | 1 1 2 1 | 4 7 | 1178 | 0.079074 |
| 7 4 1 2 | 1 1 2 1 | 4 7 | 1538 | -0.079074 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9751
Printed all single excitations greater than 0.195994
Printed all double excitations greater than 0.039828
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.4894 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2797 %
Double Excitation Contribution : 4.7203 %
||T1||/||T2|| : 4.4928
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 2 | 30 | | -0.348097 |
| 5 1 | 1 3 | 13 | | 0.884986 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 3 2 2 3 | 9 12 | 383 | -0.081059 |
| 5 1 1 1 | 4 2 2 3 | 10 12 | 384 | -0.047033 |
| 7 1 3 1 | 3 2 1 3 | 24 12 | 398 | 0.093649 |
| 5 3 1 3 | 6 1 1 1 | 6 18 | 584 | 0.044820 |
| 5 5 1 5 | 4 4 1 2 | 4 29 | 956 | -0.049903 |
| 1 5 5 5 | 2 1 2 1 | 31 20 | 677 | 0.044820 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9636
Printed all single excitations greater than 0.195223
Printed all double excitations greater than 0.043452
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.0149 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0662 %
Double Excitation Contribution : 4.9338 %
||T1||/||T2|| : 4.3896
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 2 | 30 | | 0.717972 |
| 1 5 | 2 2 | 31 | | -0.310127 |
| 6 2 | 1 1 | 19 | | -0.400162 |
| 7 3 | 1 1 | 22 | | -0.400162 |
+-----------------------------------------------------------------------------+
| 1 2 5 2 | 1 2 1 1 | 25 17 | 569 | 0.078228 |
| 5 5 1 5 | 4 1 3 1 | 16 20 | 662 | 0.078228 |
| 5 5 1 5 | 1 3 2 2 | 7 28 | 925 | 0.070095 |
| 6 1 1 2 | 1 1 2 1 | 4 7 | 1178 | -0.046952 |
| 7 4 1 2 | 1 1 2 1 | 4 7 | 1538 | -0.046952 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9765
Printed all single excitations greater than 0.195004
Printed all double excitations greater than 0.044424
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.956029
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.857865 23.343691
2 0.863221 23.489431
3 0.956029 26.014859
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 -106.769775243103510
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.3437 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0344 %
Double Excitation Contribution : 3.9656 %
||T1||/||T2|| : 4.9210
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 19 | | 0.684946 |
| 7 3 | 1 1 | 22 | | -0.684946 |
+-----------------------------------------------------------------------------+
| 6 1 1 2 | 1 1 2 1 | 4 7 | 1178 | 0.079074 |
| 7 4 1 2 | 1 1 2 1 | 4 7 | 1538 | -0.079074 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9751
Printed all single excitations greater than 0.195994
Printed all double excitations greater than 0.039828
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.4894 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2797 %
Double Excitation Contribution : 4.7203 %
||T1||/||T2|| : 4.4928
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 2 | 30 | | -0.348097 |
| 5 1 | 1 3 | 13 | | 0.884986 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 3 2 2 3 | 9 12 | 383 | -0.081059 |
| 5 1 1 1 | 4 2 2 3 | 10 12 | 384 | -0.047033 |
| 7 1 3 1 | 3 2 1 3 | 24 12 | 398 | 0.093649 |
| 5 3 1 3 | 6 1 1 1 | 6 18 | 584 | 0.044820 |
| 5 5 1 5 | 4 4 1 2 | 4 29 | 956 | -0.049903 |
| 1 5 5 5 | 2 1 2 1 | 31 20 | 677 | 0.044820 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9636
Printed all single excitations greater than 0.195223
Printed all double excitations greater than 0.043452
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.0149 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0662 %
Double Excitation Contribution : 4.9338 %
||T1||/||T2|| : 4.3896
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 2 | 30 | | 0.717972 |
| 1 5 | 2 2 | 31 | | -0.310127 |
| 6 2 | 1 1 | 19 | | -0.400162 |
| 7 3 | 1 1 | 22 | | -0.400162 |
+-----------------------------------------------------------------------------+
| 1 2 5 2 | 1 2 1 1 | 25 17 | 569 | 0.078228 |
| 5 5 1 5 | 4 1 3 1 | 16 20 | 662 | 0.078228 |
| 5 5 1 5 | 1 3 2 2 | 7 28 | 925 | 0.070095 |
| 6 1 1 2 | 1 1 2 1 | 4 7 | 1178 | -0.046952 |
| 7 4 1 2 | 1 1 2 1 | 4 7 | 1538 | -0.046952 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9765
Printed all single excitations greater than 0.195004
Printed all double excitations greater than 0.044424
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= 0.863221
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.857933 23.345546
2 0.863222 23.489454
Converged root to diff. -0.000001 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 2 -106.862582172763283
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.3455 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0527 %
Double Excitation Contribution : 3.9473 %
||T1||/||T2|| : 4.9329
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 19 | | 0.685012 |
| 7 3 | 1 1 | 22 | | -0.685012 |
+-----------------------------------------------------------------------------+
| 6 1 1 2 | 1 1 2 1 | 4 7 | 1178 | 0.078717 |
| 7 4 1 2 | 1 1 2 1 | 4 7 | 1538 | -0.078717 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9751
Printed all single excitations greater than 0.196013
Printed all double excitations greater than 0.039736
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.4895 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2953 %
Double Excitation Contribution : 4.7047 %
||T1||/||T2|| : 4.5006
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 2 | 30 | | -0.348029 |
| 5 1 | 1 3 | 13 | | 0.885103 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 3 2 2 3 | 9 12 | 383 | -0.080913 |
| 5 1 1 1 | 4 2 2 3 | 10 12 | 384 | -0.046957 |
| 7 1 3 1 | 3 2 1 3 | 24 12 | 398 | 0.093434 |
| 5 3 1 3 | 6 1 1 1 | 6 18 | 584 | 0.044693 |
| 5 5 1 5 | 4 4 1 2 | 4 29 | 956 | -0.049861 |
| 1 5 5 5 | 2 1 2 1 | 31 20 | 677 | 0.044693 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9636
Printed all single excitations greater than 0.195239
Printed all double excitations greater than 0.043380
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.857933
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.857936 23.345621
Converged root to diff. -0.000003 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 1 -106.867867928337233
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.3456 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0527 %
Double Excitation Contribution : 3.9473 %
||T1||/||T2|| : 4.9329
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 19 | | 0.685012 |
| 7 3 | 1 1 | 22 | | -0.685012 |
+-----------------------------------------------------------------------------+
| 6 1 1 2 | 1 1 2 1 | 4 7 | 1178 | 0.078717 |
| 7 4 1 2 | 1 1 2 1 | 4 7 | 1538 | -0.078717 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9751
Printed all single excitations greater than 0.196013
Printed all double excitations greater than 0.039736
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3780
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= 0.822051
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7744222758 21.0731020874
2 0.8025040685 21.8372465391
3 0.8222713613 22.3751419380
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -106.951381481119228
@@ 5 2 -106.923299688373334
@@ 5 3 -106.903532395586097
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.0731 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4410 %
Double Excitation Contribution (+/-): 0.1393 % / 0.4198 %
||T1||/||T2|| : 13.3373
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 2 | 30 | | -0.271908 |
| 5 1 | 1 3 | 13 | | 0.441281 |
| 6 2 | 1 1 | 19 | | 0.573239 |
| 7 3 | 1 1 | 22 | | 0.573239 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 3 2 2 3 | 9 12 | (-) 383 | 0.006015 |
| 5 1 1 1 | 4 2 2 3 | 10 12 | (-) 384 | 0.010096 |
| 5 1 1 1 | 2 2 3 3 | 14 12 | (-) 388 | -0.011125 |
| 5 1 1 1 | 4 2 3 3 | 16 12 | (-) 390 | -0.011125 |
| 5 1 1 1 | 6 3 1 3 | 6 13 | (-) 414 | 0.003918 |
| 6 1 2 1 | 3 3 1 3 | 21 13 | (-) 429 | -0.006355 |
| 7 1 3 1 | 3 2 1 3 | 24 12 | (-) 398 | -0.008505 |
| 1 1 5 1 | 1 2 1 3 | 25 12 | (-) 399 | 0.007587 |
| 1 1 5 1 | 2 2 1 3 | 26 12 | (+) 400 | -0.003807 |
| 6 2 2 2 | 2 2 1 1 | 20 17 | (+) 564 | 0.003189 |
| 6 2 2 2 | 2 2 1 1 | 20 17 | (-) 564 | -0.003993 |
| 7 2 3 2 | 1 2 1 1 | 22 17 | (+) 566 | 0.004328 |
| 1 2 5 2 | 1 2 1 1 | 25 17 | (+) 569 | -0.006502 |
| 1 2 5 2 | 1 2 1 1 | 25 17 | (-) 569 | 0.009150 |
| 1 2 5 2 | 4 2 1 1 | 28 17 | (+) 572 | 0.003450 |
| 1 2 5 2 | 4 2 1 1 | 28 17 | (-) 572 | -0.003671 |
| 1 2 5 2 | 1 2 2 1 | 30 17 | (-) 574 | -0.012100 |
| 1 2 5 2 | 3 2 2 1 | 32 17 | (-) 576 | -0.009744 |
| 5 3 1 3 | 1 1 2 1 | 7 18 | (-) 585 | 0.004914 |
| 5 3 1 3 | 2 1 2 1 | 8 18 | (-) 586 | 0.004435 |
| 5 3 1 3 | 3 2 1 1 | 3 19 | (-) 615 | -0.012917 |
| 5 3 1 3 | 4 2 1 1 | 4 19 | (-) 616 | 0.003125 |
| 7 3 3 3 | 1 1 1 1 | 22 18 | (-) 600 | 0.006464 |
| 7 3 3 3 | 2 1 1 1 | 23 18 | (+) 601 | -0.004259 |
| 7 3 3 3 | 2 1 1 1 | 23 18 | (-) 601 | 0.005677 |
| 1 3 5 3 | 4 1 1 1 | 28 18 | (-) 606 | 0.003057 |
| 5 5 1 5 | 5 1 2 1 | 11 20 | (+) 657 | 0.003189 |
| 5 5 1 5 | 5 1 2 1 | 11 20 | (-) 657 | -0.003993 |
| 5 5 1 5 | 1 1 3 1 | 13 20 | (+) 659 | -0.004328 |
| 5 5 1 5 | 4 1 3 1 | 16 20 | (+) 662 | -0.006502 |
| 5 5 1 5 | 4 1 3 1 | 16 20 | (-) 662 | 0.009150 |
| 5 5 1 5 | 1 2 3 1 | 13 21 | (-) 693 | 0.006464 |
| 5 5 1 5 | 2 2 3 1 | 14 21 | (+) 694 | -0.004259 |
| 5 5 1 5 | 2 2 3 1 | 14 21 | (-) 694 | 0.005677 |
| 5 5 1 5 | 6 2 3 1 | 18 21 | (+) 698 | 0.004379 |
| 5 5 1 5 | 1 3 2 2 | 7 28 | (-) 925 | 0.004635 |
| 5 5 1 5 | 2 3 2 2 | 8 28 | (-) 926 | -0.003999 |
| 5 5 1 5 | 4 4 1 2 | 4 29 | (-) 956 | -0.007731 |
| 6 5 2 5 | 1 1 1 1 | 19 20 | (+) 665 | 0.003450 |
| 6 5 2 5 | 1 1 1 1 | 19 20 | (-) 665 | -0.003671 |
| 6 5 2 5 | 3 1 1 1 | 21 20 | (+) 667 | 0.009086 |
| 6 5 2 5 | 3 1 1 1 | 21 20 | (-) 667 | -0.009744 |
| 6 5 2 5 | 1 2 1 1 | 19 21 | (+) 699 | 0.004098 |
| 6 5 2 5 | 3 2 1 1 | 21 21 | (-) 701 | 0.003057 |
| 7 5 3 5 | 1 1 1 1 | 22 20 | (+) 668 | -0.006217 |
| 7 5 3 5 | 2 1 1 1 | 23 20 | (-) 669 | -0.012100 |
| 7 5 3 5 | 2 3 1 2 | 23 28 | (-) 941 | 0.003772 |
| 1 5 5 5 | 3 1 2 1 | 32 20 | (-) 678 | 0.004914 |
| 1 5 5 5 | 4 1 2 1 | 33 20 | (-) 679 | 0.004435 |
| 1 5 5 5 | 4 2 1 1 | 28 21 | (-) 708 | -0.012917 |
| 1 5 5 5 | 5 2 1 1 | 29 21 | (-) 709 | 0.003125 |
| 1 5 5 5 | 3 2 1 2 | 27 27 | (-) 911 | -0.005796 |
| 1 5 5 5 | 2 2 2 2 | 31 27 | (-) 915 | 0.007097 |
| 1 5 5 5 | 4 2 2 2 | 33 27 | (-) 917 | 0.007097 |
| 1 5 5 5 | 4 3 1 2 | 28 28 | (-) 946 | 0.003663 |
| 1 5 5 5 | 5 3 1 2 | 29 28 | (-) 947 | 0.004080 |
| 1 5 5 5 | 1 3 2 2 | 30 28 | (-) 948 | 0.003663 |
| 1 5 5 5 | 2 3 2 2 | 31 28 | (-) 949 | 0.004080 |
| 6 2 1 1 | 3 2 1 2 | 3 4 | (-) 1117 | 0.009831 |
| 6 2 1 1 | 3 2 2 2 | 6 4 | (-) 1120 | -0.009831 |
| 6 2 1 1 | 1 1 1 3 | 1 5 | (-) 1135 | -0.003450 |
| 6 2 1 1 | 1 1 2 3 | 4 5 | (-) 1138 | 0.003450 |
| 5 2 2 1 | 1 2 1 2 | 10 4 | (-) 1124 | -0.005992 |
| 5 2 2 1 | 2 2 1 2 | 11 4 | (-) 1125 | 0.006019 |
| 5 2 2 1 | 5 2 1 3 | 14 6 | (-) 1168 | -0.003713 |
| 2 2 5 1 | 1 1 1 2 | 17 3 | (-) 1111 | -0.004030 |
| 2 2 5 1 | 2 1 1 2 | 18 3 | (-) 1112 | 0.003631 |
| 2 2 5 1 | 1 1 2 2 | 19 3 | (-) 1113 | 0.003520 |
| 2 2 5 1 | 2 1 2 2 | 20 3 | (-) 1114 | -0.003918 |
| 2 2 5 1 | 1 2 1 3 | 17 6 | (-) 1171 | 0.005414 |
| 2 2 5 1 | 2 2 2 3 | 20 6 | (-) 1174 | -0.005414 |
| 6 1 1 2 | 1 1 2 1 | 4 7 | (-) 1178 | 0.003052 |
| 6 1 1 2 | 2 2 1 1 | 2 8 | (-) 1196 | -0.008237 |
| 6 1 1 2 | 1 3 3 1 | 7 9 | (+) 1221 | -0.007520 |
| 6 1 1 2 | 1 5 2 1 | 4 11 | (+) 1258 | 0.003476 |
| 5 1 2 2 | 5 5 1 1 | 14 11 | (+) 1268 | 0.003840 |
| 5 1 2 2 | 5 5 1 1 | 14 11 | (-) 1268 | -0.004675 |
| 2 1 5 2 | 2 3 1 1 | 18 9 | (+) 1232 | -0.010261 |
| 2 1 5 2 | 1 4 1 1 | 17 10 | (+) 1251 | 0.004564 |
| 5 4 2 3 | 3 1 1 1 | 12 12 | (-) 1286 | -0.007613 |
| 6 6 1 5 | 3 3 2 1 | 6 15 | (-) 1340 | 0.007613 |
| 5 6 2 5 | 1 3 1 2 | 10 18 | (+) 1404 | -0.003289 |
| 2 6 5 5 | 1 2 2 1 | 19 14 | (+) 1333 | 0.006080 |
| 2 6 5 5 | 2 3 1 2 | 18 18 | (-) 1412 | 0.004711 |
| 7 3 1 1 | 1 2 1 2 | 1 4 | (-) 1475 | -0.009831 |
| 7 3 1 1 | 1 2 2 2 | 4 4 | (-) 1478 | -0.009831 |
| 7 3 1 1 | 2 1 1 3 | 2 5 | (-) 1496 | 0.003450 |
| 8 3 2 1 | 1 2 1 2 | 10 4 | (-) 1484 | -0.005992 |
| 5 3 3 1 | 1 2 1 2 | 11 4 | (-) 1485 | 0.006019 |
| 5 3 3 1 | 4 2 1 3 | 14 6 | (-) 1528 | -0.003713 |
| 5 3 3 1 | 5 2 1 3 | 15 6 | (-) 1529 | -0.005414 |
| 3 3 5 1 | 1 1 1 2 | 17 3 | (-) 1471 | -0.004030 |
| 3 3 5 1 | 2 1 1 2 | 18 3 | (-) 1472 | 0.003631 |
| 3 3 5 1 | 1 1 2 2 | 19 3 | (-) 1473 | 0.003520 |
| 3 3 5 1 | 2 1 2 2 | 20 3 | (-) 1474 | -0.003918 |
| 3 3 5 1 | 1 2 2 2 | 19 4 | (-) 1493 | 0.003450 |
| 3 3 5 1 | 2 2 1 3 | 18 6 | (-) 1532 | -0.005414 |
| 7 4 1 2 | 1 1 2 1 | 4 7 | (-) 1538 | 0.003052 |
| 7 1 1 3 | 2 1 1 1 | 2 8 | (-) 1556 | -0.008237 |
| 7 1 1 3 | 2 3 2 1 | 5 10 | (+) 1599 | -0.007520 |
| 7 1 1 3 | 2 5 1 1 | 2 12 | (+) 1636 | 0.003476 |
| 5 1 3 3 | 6 3 1 1 | 16 10 | (+) 1610 | -0.010261 |
| 5 1 3 3 | 5 4 1 1 | 15 11 | (+) 1629 | 0.004564 |
| 5 1 3 3 | 2 5 1 1 | 12 12 | (+) 1646 | 0.003840 |
| 5 1 3 3 | 2 5 1 1 | 12 12 | (-) 1646 | -0.004675 |
| 3 1 5 3 | 2 2 1 1 | 18 9 | (-) 1592 | 0.007613 |
| 7 7 1 5 | 1 1 1 1 | 1 13 | (+) 1655 | -0.006080 |
| 8 7 2 5 | 1 1 1 1 | 10 13 | (-) 1664 | 0.007613 |
| 5 7 3 5 | 1 3 1 2 | 11 18 | (+) 1765 | -0.003289 |
| 3 7 5 5 | 2 3 1 2 | 18 18 | (-) 1772 | 0.004711 |
| 6 4 3 1 | 1 1 1 3 | 7 3 | (+) 1803 | -0.004328 |
| 8 2 1 3 | 1 1 1 1 | 1 6 | (+) 1830 | -0.004328 |
| 8 2 1 3 | 1 1 3 1 | 3 6 | (+) 1832 | -0.009086 |
| 8 2 1 3 | 1 2 1 1 | 1 7 | (+) 1841 | -0.004379 |
| 8 2 1 3 | 1 2 2 1 | 2 7 | (+) 1842 | -0.004098 |
| 7 2 2 3 | 1 1 1 1 | 4 6 | (+) 1833 | 0.006217 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9646
Printed all single excitations greater than 0.199440
Printed all double excitations greater than 0.002991
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.8372 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1665 %
Double Excitation Contribution (+/-): 0.1607 % / 0.6728 %
||T1||/||T2|| : 10.9076
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 2 | 30 | | -0.434194 |
| 5 1 | 1 3 | 13 | | 0.695026 |
| 6 2 | 1 1 | 19 | | -0.375947 |
| 7 3 | 1 1 | 22 | | -0.375947 |
+-----------------------------------------------------------------------------+
| 5 3 1 3 | 6 1 1 1 | 6 18 | (-) 584 | 0.022391 |
| 1 5 5 5 | 2 1 2 1 | 31 20 | (-) 677 | 0.022391 |
| 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | -0.019073 |
| 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | -0.019073 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9777
Printed all single excitations greater than 0.199165
Printed all double excitations greater than 0.018259
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.3751 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3345 %
Double Excitation Contribution (+/-): 0.1371 % / 0.5284 %
||T1||/||T2|| : 12.2169
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 19 | | -0.689843 |
| 7 3 | 1 1 | 22 | | 0.689843 |
+-----------------------------------------------------------------------------+
| 6 2 2 2 | 2 2 1 1 | 20 17 | (+) 564 | -0.004746 |
| 6 2 2 2 | 3 2 1 1 | 21 17 | (-) 565 | -0.004355 |
| 7 2 3 2 | 1 2 1 1 | 22 17 | (+) 566 | -0.005197 |
| 7 2 3 2 | 2 2 1 1 | 23 17 | (+) 567 | 0.003627 |
| 1 2 5 2 | 1 2 1 1 | 25 17 | (+) 569 | 0.009444 |
| 1 2 5 2 | 1 2 1 1 | 25 17 | (-) 569 | -0.014815 |
| 1 2 5 2 | 2 2 1 1 | 26 17 | (+) 570 | 0.003361 |
| 1 2 5 2 | 2 2 1 1 | 26 17 | (-) 570 | -0.003768 |
| 1 2 5 2 | 4 2 1 1 | 28 17 | (+) 572 | -0.003631 |
| 1 2 5 2 | 4 2 1 1 | 28 17 | (-) 572 | 0.004787 |
| 1 2 5 2 | 1 2 2 1 | 30 17 | (-) 574 | 0.014802 |
| 1 2 5 2 | 3 2 2 1 | 32 17 | (-) 576 | 0.013672 |
| 1 2 5 2 | 4 2 2 1 | 33 17 | (-) 577 | -0.009371 |
| 5 3 1 3 | 6 1 1 1 | 6 18 | (-) 584 | 0.012802 |
| 5 3 1 3 | 1 1 2 1 | 7 18 | (-) 585 | -0.004832 |
| 5 3 1 3 | 2 1 2 1 | 8 18 | (-) 586 | -0.005899 |
| 5 3 1 3 | 3 2 1 1 | 3 19 | (-) 615 | 0.006523 |
| 5 3 1 3 | 4 2 1 1 | 4 19 | (-) 616 | -0.005325 |
| 7 3 3 3 | 1 1 1 1 | 22 18 | (+) 600 | 0.004052 |
| 7 3 3 3 | 1 1 1 1 | 22 18 | (-) 600 | -0.004434 |
| 7 3 3 3 | 2 1 1 1 | 23 18 | (+) 601 | 0.004476 |
| 7 3 3 3 | 2 1 1 1 | 23 18 | (-) 601 | -0.007155 |
| 1 3 5 3 | 3 1 1 1 | 27 18 | (-) 605 | 0.003326 |
| 1 3 5 3 | 4 1 1 1 | 28 18 | (-) 606 | -0.003554 |
| 1 3 5 3 | 5 1 1 1 | 29 18 | (-) 607 | 0.007037 |
| 1 3 5 3 | 1 1 2 1 | 30 18 | (-) 608 | 0.005656 |
| 1 3 5 3 | 2 2 1 1 | 26 19 | (-) 638 | 0.003541 |
| 5 5 1 5 | 5 1 2 1 | 11 20 | (+) 657 | 0.004746 |
| 5 5 1 5 | 6 1 2 1 | 12 20 | (-) 658 | 0.004355 |
| 5 5 1 5 | 1 1 3 1 | 13 20 | (+) 659 | -0.005197 |
| 5 5 1 5 | 2 1 3 1 | 14 20 | (+) 660 | -0.003627 |
| 5 5 1 5 | 4 1 3 1 | 16 20 | (+) 662 | -0.009444 |
| 5 5 1 5 | 4 1 3 1 | 16 20 | (-) 662 | 0.014815 |
| 5 5 1 5 | 5 1 3 1 | 17 20 | (+) 663 | -0.003361 |
| 5 5 1 5 | 5 1 3 1 | 17 20 | (-) 663 | 0.003768 |
| 5 5 1 5 | 1 2 3 1 | 13 21 | (+) 693 | -0.004052 |
| 5 5 1 5 | 1 2 3 1 | 13 21 | (-) 693 | 0.004434 |
| 5 5 1 5 | 2 2 3 1 | 14 21 | (+) 694 | -0.004476 |
| 5 5 1 5 | 2 2 3 1 | 14 21 | (-) 694 | 0.007155 |
| 5 5 1 5 | 6 2 3 1 | 18 21 | (+) 698 | 0.004354 |
| 5 5 1 5 | 6 2 3 1 | 18 21 | (-) 698 | -0.007037 |
| 5 5 1 5 | 3 3 3 1 | 15 22 | (-) 729 | -0.003541 |
| 6 5 2 5 | 1 1 1 1 | 19 20 | (+) 665 | 0.003631 |
| 6 5 2 5 | 1 1 1 1 | 19 20 | (-) 665 | -0.004787 |
| 6 5 2 5 | 3 1 1 1 | 21 20 | (+) 667 | 0.009317 |
| 6 5 2 5 | 3 1 1 1 | 21 20 | (-) 667 | -0.013672 |
| 6 5 2 5 | 1 2 1 1 | 19 21 | (+) 699 | -0.003650 |
| 6 5 2 5 | 1 2 1 1 | 19 21 | (-) 699 | -0.005656 |
| 6 5 2 5 | 2 2 1 1 | 20 21 | (-) 700 | -0.003326 |
| 6 5 2 5 | 3 2 1 1 | 21 21 | (-) 701 | 0.003554 |
| 7 5 3 5 | 1 1 1 1 | 22 20 | (-) 668 | 0.009371 |
| 7 5 3 5 | 2 1 1 1 | 23 20 | (-) 669 | -0.014802 |
| 1 5 5 5 | 2 1 2 1 | 31 20 | (-) 677 | -0.012802 |
| 1 5 5 5 | 3 1 2 1 | 32 20 | (-) 678 | 0.004832 |
| 1 5 5 5 | 4 1 2 1 | 33 20 | (-) 679 | 0.005899 |
| 1 5 5 5 | 4 2 1 1 | 28 21 | (-) 708 | -0.006523 |
| 1 5 5 5 | 5 2 1 1 | 29 21 | (-) 709 | 0.005325 |
| 1 5 5 5 | 2 2 2 2 | 31 27 | (-) 915 | -0.004432 |
| 1 5 5 5 | 4 2 2 2 | 33 27 | (-) 917 | 0.004432 |
| 1 5 5 5 | 5 3 1 2 | 29 28 | (-) 947 | -0.004616 |
| 1 5 5 5 | 2 3 2 2 | 31 28 | (-) 949 | 0.004616 |
| 6 2 1 1 | 3 2 1 2 | 3 4 | (-) 1117 | -0.011869 |
| 6 2 1 1 | 3 2 2 2 | 6 4 | (-) 1120 | 0.007784 |
| 6 2 1 1 | 1 1 1 3 | 1 5 | (-) 1135 | 0.003728 |
| 5 2 2 1 | 1 2 1 2 | 10 4 | (-) 1124 | 0.007119 |
| 5 2 2 1 | 2 2 1 2 | 11 4 | (-) 1125 | -0.006931 |
| 5 2 2 1 | 2 2 1 3 | 11 6 | (+) 1165 | -0.003782 |
| 5 2 2 1 | 3 2 1 3 | 12 6 | (+) 1166 | 0.003443 |
| 5 2 2 1 | 5 2 1 3 | 14 6 | (-) 1168 | 0.004067 |
| 5 2 2 1 | 6 2 1 3 | 15 6 | (-) 1169 | -0.003925 |
| 2 2 5 1 | 1 1 1 2 | 17 3 | (-) 1111 | 0.004994 |
| 2 2 5 1 | 2 1 1 2 | 18 3 | (-) 1112 | -0.004419 |
| 2 2 5 1 | 1 1 2 2 | 19 3 | (-) 1113 | -0.005037 |
| 2 2 5 1 | 2 1 2 2 | 20 3 | (-) 1114 | 0.004173 |
| 2 2 5 1 | 1 2 1 3 | 17 6 | (-) 1171 | -0.007584 |
| 6 1 1 2 | 2 1 2 1 | 5 7 | (-) 1179 | -0.004634 |
| 6 1 1 2 | 2 2 1 1 | 2 8 | (-) 1196 | 0.004730 |
| 6 1 1 2 | 2 4 2 1 | 5 10 | (-) 1239 | 0.003307 |
| 6 1 1 2 | 1 5 2 1 | 4 11 | (+) 1258 | -0.003347 |
| 5 1 2 2 | 5 3 1 1 | 14 9 | (-) 1228 | -0.003780 |
| 5 1 2 2 | 1 5 1 1 | 10 11 | (-) 1264 | 0.005187 |
| 5 1 2 2 | 5 5 1 1 | 14 11 | (+) 1268 | -0.004389 |
| 5 1 2 2 | 5 5 1 1 | 14 11 | (-) 1268 | 0.006300 |
| 2 1 5 2 | 2 3 1 1 | 18 9 | (+) 1232 | 0.009313 |
| 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | -0.008755 |
| 2 1 5 2 | 1 3 2 1 | 19 9 | (+) 1233 | 0.003953 |
| 2 1 5 2 | 1 3 2 1 | 19 9 | (-) 1233 | 0.005572 |
| 2 1 5 2 | 1 4 1 1 | 17 10 | (+) 1251 | -0.004168 |
| 5 4 2 3 | 3 1 1 1 | 12 12 | (-) 1286 | 0.008896 |
| 5 4 2 3 | 4 1 1 1 | 13 12 | (-) 1287 | -0.003520 |
| 5 6 2 5 | 1 3 1 2 | 10 18 | (+) 1404 | 0.003354 |
| 2 6 5 5 | 1 2 2 1 | 19 14 | (-) 1333 | -0.003662 |
| 2 6 5 5 | 2 3 1 2 | 18 18 | (-) 1412 | -0.005261 |
| 7 3 1 1 | 1 2 1 2 | 1 4 | (-) 1475 | -0.007784 |
| 7 3 1 1 | 1 2 2 2 | 4 4 | (-) 1478 | -0.011869 |
| 7 3 1 1 | 2 1 1 3 | 2 5 | (-) 1496 | 0.003728 |
| 8 3 2 1 | 1 2 1 2 | 10 4 | (-) 1484 | -0.007119 |
| 5 3 3 1 | 1 2 1 2 | 11 4 | (-) 1485 | 0.006931 |
| 5 3 3 1 | 1 2 1 3 | 11 6 | (+) 1525 | 0.003782 |
| 5 3 3 1 | 2 2 1 3 | 12 6 | (+) 1526 | -0.003443 |
| 5 3 3 1 | 4 2 1 3 | 14 6 | (-) 1528 | -0.004067 |
| 5 3 3 1 | 6 2 1 3 | 16 6 | (-) 1530 | 0.003925 |
| 3 3 5 1 | 1 1 1 2 | 17 3 | (-) 1471 | -0.004994 |
| 3 3 5 1 | 2 1 1 2 | 18 3 | (-) 1472 | 0.004419 |
| 3 3 5 1 | 1 1 2 2 | 19 3 | (-) 1473 | 0.005037 |
| 3 3 5 1 | 2 1 2 2 | 20 3 | (-) 1474 | -0.004173 |
| 3 3 5 1 | 2 2 1 3 | 18 6 | (-) 1532 | -0.007584 |
| 7 4 1 2 | 2 1 2 1 | 5 7 | (-) 1539 | 0.004634 |
| 7 1 1 3 | 2 1 1 1 | 2 8 | (-) 1556 | -0.004730 |
| 7 1 1 3 | 1 3 3 1 | 7 10 | (-) 1601 | 0.003780 |
| 7 1 1 3 | 3 4 1 1 | 3 11 | (-) 1617 | -0.003307 |
| 7 1 1 3 | 2 5 1 1 | 2 12 | (+) 1636 | 0.003347 |
| 7 1 1 3 | 3 5 1 1 | 3 12 | (-) 1637 | -0.005187 |
| 5 1 3 3 | 2 2 1 1 | 12 9 | (-) 1586 | -0.003662 |
| 5 1 3 3 | 6 3 1 1 | 16 10 | (+) 1610 | -0.009313 |
| 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | 0.008755 |
| 5 1 3 3 | 5 4 1 1 | 15 11 | (+) 1629 | 0.004168 |
| 5 1 3 3 | 2 5 1 1 | 12 12 | (+) 1646 | 0.004389 |
| 5 1 3 3 | 2 5 1 1 | 12 12 | (-) 1646 | -0.006300 |
| 3 1 5 3 | 1 3 1 1 | 17 10 | (+) 1611 | -0.003953 |
| 3 1 5 3 | 1 3 1 1 | 17 10 | (-) 1611 | -0.005572 |
| 8 7 2 5 | 1 1 1 1 | 10 13 | (-) 1664 | 0.008896 |
| 5 7 3 5 | 1 1 1 1 | 11 13 | (-) 1665 | -0.003520 |
| 5 7 3 5 | 1 3 1 2 | 11 18 | (+) 1765 | -0.003354 |
| 3 7 5 5 | 2 3 1 2 | 18 18 | (-) 1772 | 0.005261 |
| 6 4 3 1 | 1 1 1 3 | 7 3 | (+) 1803 | -0.004705 |
| 6 4 3 1 | 1 1 1 3 | 7 3 | (-) 1803 | -0.007163 |
| 6 4 3 1 | 2 1 1 3 | 8 3 | (-) 1804 | -0.005198 |
| 8 3 1 2 | 1 1 3 1 | 3 4 | (-) 1810 | -0.006492 |
| 8 2 1 3 | 1 1 1 1 | 1 6 | (+) 1830 | 0.004705 |
| 8 2 1 3 | 1 1 1 1 | 1 6 | (-) 1830 | 0.007163 |
| 8 2 1 3 | 1 1 2 1 | 2 6 | (-) 1831 | 0.005198 |
| 8 2 1 3 | 1 1 3 1 | 3 6 | (+) 1832 | 0.009317 |
| 8 2 1 3 | 1 2 1 1 | 1 7 | (+) 1841 | 0.004354 |
| 8 2 1 3 | 1 2 2 1 | 2 7 | (+) 1842 | -0.003650 |
| 6 2 3 3 | 2 1 1 1 | 8 6 | (-) 1837 | 0.006492 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9785
Printed all single excitations greater than 0.199333
Printed all double excitations greater than 0.003263
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= 0.822271
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.774422 21.073106
2 0.802504 21.837250
3 0.822271 22.375144
Converged root to diff. -0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 3 -106.903532307456629
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.0731 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4410 %
Double Excitation Contribution (+/-): 0.1393 % / 0.4198 %
||T1||/||T2|| : 13.3373
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 2 | 30 | | -0.271907 |
| 5 1 | 1 3 | 13 | | 0.441280 |
| 6 2 | 1 1 | 19 | | 0.573240 |
| 7 3 | 1 1 | 22 | | 0.573240 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 3 2 2 3 | 9 12 | (-) 383 | 0.006015 |
| 5 1 1 1 | 4 2 2 3 | 10 12 | (-) 384 | 0.010096 |
| 5 1 1 1 | 2 2 3 3 | 14 12 | (-) 388 | -0.011125 |
| 5 1 1 1 | 4 2 3 3 | 16 12 | (-) 390 | -0.011125 |
| 5 1 1 1 | 6 3 1 3 | 6 13 | (-) 414 | 0.003918 |
| 6 1 2 1 | 3 3 1 3 | 21 13 | (-) 429 | -0.006355 |
| 7 1 3 1 | 3 2 1 3 | 24 12 | (-) 398 | -0.008505 |
| 1 1 5 1 | 1 2 1 3 | 25 12 | (-) 399 | 0.007587 |
| 1 1 5 1 | 2 2 1 3 | 26 12 | (+) 400 | -0.003807 |
| 6 2 2 2 | 2 2 1 1 | 20 17 | (+) 564 | 0.003189 |
| 6 2 2 2 | 2 2 1 1 | 20 17 | (-) 564 | -0.003993 |
| 7 2 3 2 | 1 2 1 1 | 22 17 | (+) 566 | 0.004328 |
| 1 2 5 2 | 1 2 1 1 | 25 17 | (+) 569 | -0.006502 |
| 1 2 5 2 | 1 2 1 1 | 25 17 | (-) 569 | 0.009150 |
| 1 2 5 2 | 4 2 1 1 | 28 17 | (+) 572 | 0.003450 |
| 1 2 5 2 | 4 2 1 1 | 28 17 | (-) 572 | -0.003671 |
| 1 2 5 2 | 1 2 2 1 | 30 17 | (-) 574 | -0.012100 |
| 1 2 5 2 | 3 2 2 1 | 32 17 | (-) 576 | -0.009744 |
| 5 3 1 3 | 1 1 2 1 | 7 18 | (-) 585 | 0.004914 |
| 5 3 1 3 | 2 1 2 1 | 8 18 | (-) 586 | 0.004435 |
| 5 3 1 3 | 3 2 1 1 | 3 19 | (-) 615 | -0.012917 |
| 5 3 1 3 | 4 2 1 1 | 4 19 | (-) 616 | 0.003125 |
| 7 3 3 3 | 1 1 1 1 | 22 18 | (-) 600 | 0.006464 |
| 7 3 3 3 | 2 1 1 1 | 23 18 | (+) 601 | -0.004259 |
| 7 3 3 3 | 2 1 1 1 | 23 18 | (-) 601 | 0.005677 |
| 1 3 5 3 | 4 1 1 1 | 28 18 | (-) 606 | 0.003057 |
| 5 5 1 5 | 5 1 2 1 | 11 20 | (+) 657 | 0.003189 |
| 5 5 1 5 | 5 1 2 1 | 11 20 | (-) 657 | -0.003993 |
| 5 5 1 5 | 1 1 3 1 | 13 20 | (+) 659 | -0.004328 |
| 5 5 1 5 | 4 1 3 1 | 16 20 | (+) 662 | -0.006502 |
| 5 5 1 5 | 4 1 3 1 | 16 20 | (-) 662 | 0.009150 |
| 5 5 1 5 | 1 2 3 1 | 13 21 | (-) 693 | 0.006464 |
| 5 5 1 5 | 2 2 3 1 | 14 21 | (+) 694 | -0.004259 |
| 5 5 1 5 | 2 2 3 1 | 14 21 | (-) 694 | 0.005677 |
| 5 5 1 5 | 6 2 3 1 | 18 21 | (+) 698 | 0.004379 |
| 5 5 1 5 | 1 3 2 2 | 7 28 | (-) 925 | 0.004635 |
| 5 5 1 5 | 2 3 2 2 | 8 28 | (-) 926 | -0.003999 |
| 5 5 1 5 | 4 4 1 2 | 4 29 | (-) 956 | -0.007731 |
| 6 5 2 5 | 1 1 1 1 | 19 20 | (+) 665 | 0.003450 |
| 6 5 2 5 | 1 1 1 1 | 19 20 | (-) 665 | -0.003671 |
| 6 5 2 5 | 3 1 1 1 | 21 20 | (+) 667 | 0.009086 |
| 6 5 2 5 | 3 1 1 1 | 21 20 | (-) 667 | -0.009744 |
| 6 5 2 5 | 1 2 1 1 | 19 21 | (+) 699 | 0.004098 |
| 6 5 2 5 | 3 2 1 1 | 21 21 | (-) 701 | 0.003057 |
| 7 5 3 5 | 1 1 1 1 | 22 20 | (+) 668 | -0.006217 |
| 7 5 3 5 | 2 1 1 1 | 23 20 | (-) 669 | -0.012100 |
| 7 5 3 5 | 2 3 1 2 | 23 28 | (-) 941 | 0.003772 |
| 1 5 5 5 | 3 1 2 1 | 32 20 | (-) 678 | 0.004914 |
| 1 5 5 5 | 4 1 2 1 | 33 20 | (-) 679 | 0.004435 |
| 1 5 5 5 | 4 2 1 1 | 28 21 | (-) 708 | -0.012917 |
| 1 5 5 5 | 5 2 1 1 | 29 21 | (-) 709 | 0.003125 |
| 1 5 5 5 | 3 2 1 2 | 27 27 | (-) 911 | -0.005796 |
| 1 5 5 5 | 2 2 2 2 | 31 27 | (-) 915 | 0.007097 |
| 1 5 5 5 | 4 2 2 2 | 33 27 | (-) 917 | 0.007097 |
| 1 5 5 5 | 4 3 1 2 | 28 28 | (-) 946 | 0.003663 |
| 1 5 5 5 | 5 3 1 2 | 29 28 | (-) 947 | 0.004080 |
| 1 5 5 5 | 1 3 2 2 | 30 28 | (-) 948 | 0.003663 |
| 1 5 5 5 | 2 3 2 2 | 31 28 | (-) 949 | 0.004080 |
| 6 2 1 1 | 3 2 1 2 | 3 4 | (-) 1117 | 0.009831 |
| 6 2 1 1 | 3 2 2 2 | 6 4 | (-) 1120 | -0.009831 |
| 6 2 1 1 | 1 1 1 3 | 1 5 | (-) 1135 | -0.003450 |
| 6 2 1 1 | 1 1 2 3 | 4 5 | (-) 1138 | 0.003450 |
| 5 2 2 1 | 1 2 1 2 | 10 4 | (-) 1124 | -0.005992 |
| 5 2 2 1 | 2 2 1 2 | 11 4 | (-) 1125 | 0.006019 |
| 5 2 2 1 | 5 2 1 3 | 14 6 | (-) 1168 | -0.003713 |
| 2 2 5 1 | 1 1 1 2 | 17 3 | (-) 1111 | -0.004030 |
| 2 2 5 1 | 2 1 1 2 | 18 3 | (-) 1112 | 0.003631 |
| 2 2 5 1 | 1 1 2 2 | 19 3 | (-) 1113 | 0.003520 |
| 2 2 5 1 | 2 1 2 2 | 20 3 | (-) 1114 | -0.003918 |
| 2 2 5 1 | 1 2 1 3 | 17 6 | (-) 1171 | 0.005414 |
| 2 2 5 1 | 2 2 2 3 | 20 6 | (-) 1174 | -0.005414 |
| 6 1 1 2 | 1 1 2 1 | 4 7 | (-) 1178 | 0.003052 |
| 6 1 1 2 | 2 2 1 1 | 2 8 | (-) 1196 | -0.008237 |
| 6 1 1 2 | 1 3 3 1 | 7 9 | (+) 1221 | -0.007520 |
| 6 1 1 2 | 1 5 2 1 | 4 11 | (+) 1258 | 0.003476 |
| 5 1 2 2 | 5 5 1 1 | 14 11 | (+) 1268 | 0.003840 |
| 5 1 2 2 | 5 5 1 1 | 14 11 | (-) 1268 | -0.004675 |
| 2 1 5 2 | 2 3 1 1 | 18 9 | (+) 1232 | -0.010261 |
| 2 1 5 2 | 1 4 1 1 | 17 10 | (+) 1251 | 0.004564 |
| 5 4 2 3 | 3 1 1 1 | 12 12 | (-) 1286 | -0.007613 |
| 6 6 1 5 | 3 3 2 1 | 6 15 | (-) 1340 | 0.007613 |
| 5 6 2 5 | 1 3 1 2 | 10 18 | (+) 1404 | -0.003289 |
| 2 6 5 5 | 1 2 2 1 | 19 14 | (+) 1333 | 0.006080 |
| 2 6 5 5 | 2 3 1 2 | 18 18 | (-) 1412 | 0.004711 |
| 7 3 1 1 | 1 2 1 2 | 1 4 | (-) 1475 | -0.009831 |
| 7 3 1 1 | 1 2 2 2 | 4 4 | (-) 1478 | -0.009831 |
| 7 3 1 1 | 2 1 1 3 | 2 5 | (-) 1496 | 0.003450 |
| 8 3 2 1 | 1 2 1 2 | 10 4 | (-) 1484 | -0.005992 |
| 5 3 3 1 | 1 2 1 2 | 11 4 | (-) 1485 | 0.006019 |
| 5 3 3 1 | 4 2 1 3 | 14 6 | (-) 1528 | -0.003713 |
| 5 3 3 1 | 5 2 1 3 | 15 6 | (-) 1529 | -0.005414 |
| 3 3 5 1 | 1 1 1 2 | 17 3 | (-) 1471 | -0.004030 |
| 3 3 5 1 | 2 1 1 2 | 18 3 | (-) 1472 | 0.003631 |
| 3 3 5 1 | 1 1 2 2 | 19 3 | (-) 1473 | 0.003520 |
| 3 3 5 1 | 2 1 2 2 | 20 3 | (-) 1474 | -0.003918 |
| 3 3 5 1 | 1 2 2 2 | 19 4 | (-) 1493 | 0.003450 |
| 3 3 5 1 | 2 2 1 3 | 18 6 | (-) 1532 | -0.005414 |
| 7 4 1 2 | 1 1 2 1 | 4 7 | (-) 1538 | 0.003052 |
| 7 1 1 3 | 2 1 1 1 | 2 8 | (-) 1556 | -0.008237 |
| 7 1 1 3 | 2 3 2 1 | 5 10 | (+) 1599 | -0.007520 |
| 7 1 1 3 | 2 5 1 1 | 2 12 | (+) 1636 | 0.003476 |
| 5 1 3 3 | 6 3 1 1 | 16 10 | (+) 1610 | -0.010261 |
| 5 1 3 3 | 5 4 1 1 | 15 11 | (+) 1629 | 0.004564 |
| 5 1 3 3 | 2 5 1 1 | 12 12 | (+) 1646 | 0.003840 |
| 5 1 3 3 | 2 5 1 1 | 12 12 | (-) 1646 | -0.004675 |
| 3 1 5 3 | 2 2 1 1 | 18 9 | (-) 1592 | 0.007613 |
| 7 7 1 5 | 1 1 1 1 | 1 13 | (+) 1655 | -0.006080 |
| 8 7 2 5 | 1 1 1 1 | 10 13 | (-) 1664 | 0.007613 |
| 5 7 3 5 | 1 3 1 2 | 11 18 | (+) 1765 | -0.003289 |
| 3 7 5 5 | 2 3 1 2 | 18 18 | (-) 1772 | 0.004711 |
| 6 4 3 1 | 1 1 1 3 | 7 3 | (+) 1803 | -0.004328 |
| 8 2 1 3 | 1 1 1 1 | 1 6 | (+) 1830 | -0.004328 |
| 8 2 1 3 | 1 1 3 1 | 3 6 | (+) 1832 | -0.009086 |
| 8 2 1 3 | 1 2 1 1 | 1 7 | (+) 1841 | -0.004379 |
| 8 2 1 3 | 1 2 2 1 | 2 7 | (+) 1842 | -0.004098 |
| 7 2 2 3 | 1 1 1 1 | 4 6 | (+) 1833 | 0.006217 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9646
Printed all single excitations greater than 0.199440
Printed all double excitations greater than 0.002991
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.8373 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1665 %
Double Excitation Contribution (+/-): 0.1607 % / 0.6728 %
||T1||/||T2|| : 10.9076
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 2 | 30 | | -0.434194 |
| 5 1 | 1 3 | 13 | | 0.695026 |
| 6 2 | 1 1 | 19 | | -0.375947 |
| 7 3 | 1 1 | 22 | | -0.375947 |
+-----------------------------------------------------------------------------+
| 5 3 1 3 | 6 1 1 1 | 6 18 | (-) 584 | 0.022391 |
| 1 5 5 5 | 2 1 2 1 | 31 20 | (-) 677 | 0.022391 |
| 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | -0.019073 |
| 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | -0.019073 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9777
Printed all single excitations greater than 0.199165
Printed all double excitations greater than 0.018259
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.3751 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3345 %
Double Excitation Contribution (+/-): 0.1371 % / 0.5284 %
||T1||/||T2|| : 12.2169
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 19 | | -0.689843 |
| 7 3 | 1 1 | 22 | | 0.689843 |
+-----------------------------------------------------------------------------+
| 6 2 2 2 | 2 2 1 1 | 20 17 | (+) 564 | -0.004746 |
| 6 2 2 2 | 3 2 1 1 | 21 17 | (-) 565 | -0.004355 |
| 7 2 3 2 | 1 2 1 1 | 22 17 | (+) 566 | -0.005197 |
| 7 2 3 2 | 2 2 1 1 | 23 17 | (+) 567 | 0.003627 |
| 1 2 5 2 | 1 2 1 1 | 25 17 | (+) 569 | 0.009444 |
| 1 2 5 2 | 1 2 1 1 | 25 17 | (-) 569 | -0.014815 |
| 1 2 5 2 | 2 2 1 1 | 26 17 | (+) 570 | 0.003361 |
| 1 2 5 2 | 2 2 1 1 | 26 17 | (-) 570 | -0.003768 |
| 1 2 5 2 | 4 2 1 1 | 28 17 | (+) 572 | -0.003631 |
| 1 2 5 2 | 4 2 1 1 | 28 17 | (-) 572 | 0.004787 |
| 1 2 5 2 | 1 2 2 1 | 30 17 | (-) 574 | 0.014802 |
| 1 2 5 2 | 3 2 2 1 | 32 17 | (-) 576 | 0.013672 |
| 1 2 5 2 | 4 2 2 1 | 33 17 | (-) 577 | -0.009371 |
| 5 3 1 3 | 6 1 1 1 | 6 18 | (-) 584 | 0.012802 |
| 5 3 1 3 | 1 1 2 1 | 7 18 | (-) 585 | -0.004832 |
| 5 3 1 3 | 2 1 2 1 | 8 18 | (-) 586 | -0.005899 |
| 5 3 1 3 | 3 2 1 1 | 3 19 | (-) 615 | 0.006523 |
| 5 3 1 3 | 4 2 1 1 | 4 19 | (-) 616 | -0.005325 |
| 7 3 3 3 | 1 1 1 1 | 22 18 | (+) 600 | 0.004052 |
| 7 3 3 3 | 1 1 1 1 | 22 18 | (-) 600 | -0.004434 |
| 7 3 3 3 | 2 1 1 1 | 23 18 | (+) 601 | 0.004476 |
| 7 3 3 3 | 2 1 1 1 | 23 18 | (-) 601 | -0.007155 |
| 1 3 5 3 | 3 1 1 1 | 27 18 | (-) 605 | 0.003326 |
| 1 3 5 3 | 4 1 1 1 | 28 18 | (-) 606 | -0.003554 |
| 1 3 5 3 | 5 1 1 1 | 29 18 | (-) 607 | 0.007037 |
| 1 3 5 3 | 1 1 2 1 | 30 18 | (-) 608 | 0.005656 |
| 1 3 5 3 | 2 2 1 1 | 26 19 | (-) 638 | 0.003541 |
| 5 5 1 5 | 5 1 2 1 | 11 20 | (+) 657 | 0.004746 |
| 5 5 1 5 | 6 1 2 1 | 12 20 | (-) 658 | 0.004355 |
| 5 5 1 5 | 1 1 3 1 | 13 20 | (+) 659 | -0.005197 |
| 5 5 1 5 | 2 1 3 1 | 14 20 | (+) 660 | -0.003627 |
| 5 5 1 5 | 4 1 3 1 | 16 20 | (+) 662 | -0.009444 |
| 5 5 1 5 | 4 1 3 1 | 16 20 | (-) 662 | 0.014815 |
| 5 5 1 5 | 5 1 3 1 | 17 20 | (+) 663 | -0.003361 |
| 5 5 1 5 | 5 1 3 1 | 17 20 | (-) 663 | 0.003768 |
| 5 5 1 5 | 1 2 3 1 | 13 21 | (+) 693 | -0.004052 |
| 5 5 1 5 | 1 2 3 1 | 13 21 | (-) 693 | 0.004434 |
| 5 5 1 5 | 2 2 3 1 | 14 21 | (+) 694 | -0.004476 |
| 5 5 1 5 | 2 2 3 1 | 14 21 | (-) 694 | 0.007155 |
| 5 5 1 5 | 6 2 3 1 | 18 21 | (+) 698 | 0.004354 |
| 5 5 1 5 | 6 2 3 1 | 18 21 | (-) 698 | -0.007037 |
| 5 5 1 5 | 3 3 3 1 | 15 22 | (-) 729 | -0.003541 |
| 6 5 2 5 | 1 1 1 1 | 19 20 | (+) 665 | 0.003631 |
| 6 5 2 5 | 1 1 1 1 | 19 20 | (-) 665 | -0.004787 |
| 6 5 2 5 | 3 1 1 1 | 21 20 | (+) 667 | 0.009317 |
| 6 5 2 5 | 3 1 1 1 | 21 20 | (-) 667 | -0.013672 |
| 6 5 2 5 | 1 2 1 1 | 19 21 | (+) 699 | -0.003650 |
| 6 5 2 5 | 1 2 1 1 | 19 21 | (-) 699 | -0.005656 |
| 6 5 2 5 | 2 2 1 1 | 20 21 | (-) 700 | -0.003326 |
| 6 5 2 5 | 3 2 1 1 | 21 21 | (-) 701 | 0.003554 |
| 7 5 3 5 | 1 1 1 1 | 22 20 | (-) 668 | 0.009371 |
| 7 5 3 5 | 2 1 1 1 | 23 20 | (-) 669 | -0.014802 |
| 1 5 5 5 | 2 1 2 1 | 31 20 | (-) 677 | -0.012802 |
| 1 5 5 5 | 3 1 2 1 | 32 20 | (-) 678 | 0.004832 |
| 1 5 5 5 | 4 1 2 1 | 33 20 | (-) 679 | 0.005899 |
| 1 5 5 5 | 4 2 1 1 | 28 21 | (-) 708 | -0.006523 |
| 1 5 5 5 | 5 2 1 1 | 29 21 | (-) 709 | 0.005325 |
| 1 5 5 5 | 2 2 2 2 | 31 27 | (-) 915 | -0.004432 |
| 1 5 5 5 | 4 2 2 2 | 33 27 | (-) 917 | 0.004432 |
| 1 5 5 5 | 5 3 1 2 | 29 28 | (-) 947 | -0.004616 |
| 1 5 5 5 | 2 3 2 2 | 31 28 | (-) 949 | 0.004616 |
| 6 2 1 1 | 3 2 1 2 | 3 4 | (-) 1117 | -0.011869 |
| 6 2 1 1 | 3 2 2 2 | 6 4 | (-) 1120 | 0.007784 |
| 6 2 1 1 | 1 1 1 3 | 1 5 | (-) 1135 | 0.003728 |
| 5 2 2 1 | 1 2 1 2 | 10 4 | (-) 1124 | 0.007119 |
| 5 2 2 1 | 2 2 1 2 | 11 4 | (-) 1125 | -0.006931 |
| 5 2 2 1 | 2 2 1 3 | 11 6 | (+) 1165 | -0.003782 |
| 5 2 2 1 | 3 2 1 3 | 12 6 | (+) 1166 | 0.003443 |
| 5 2 2 1 | 5 2 1 3 | 14 6 | (-) 1168 | 0.004067 |
| 5 2 2 1 | 6 2 1 3 | 15 6 | (-) 1169 | -0.003925 |
| 2 2 5 1 | 1 1 1 2 | 17 3 | (-) 1111 | 0.004994 |
| 2 2 5 1 | 2 1 1 2 | 18 3 | (-) 1112 | -0.004419 |
| 2 2 5 1 | 1 1 2 2 | 19 3 | (-) 1113 | -0.005037 |
| 2 2 5 1 | 2 1 2 2 | 20 3 | (-) 1114 | 0.004173 |
| 2 2 5 1 | 1 2 1 3 | 17 6 | (-) 1171 | -0.007584 |
| 6 1 1 2 | 2 1 2 1 | 5 7 | (-) 1179 | -0.004634 |
| 6 1 1 2 | 2 2 1 1 | 2 8 | (-) 1196 | 0.004730 |
| 6 1 1 2 | 2 4 2 1 | 5 10 | (-) 1239 | 0.003307 |
| 6 1 1 2 | 1 5 2 1 | 4 11 | (+) 1258 | -0.003347 |
| 5 1 2 2 | 5 3 1 1 | 14 9 | (-) 1228 | -0.003780 |
| 5 1 2 2 | 1 5 1 1 | 10 11 | (-) 1264 | 0.005187 |
| 5 1 2 2 | 5 5 1 1 | 14 11 | (+) 1268 | -0.004389 |
| 5 1 2 2 | 5 5 1 1 | 14 11 | (-) 1268 | 0.006300 |
| 2 1 5 2 | 2 3 1 1 | 18 9 | (+) 1232 | 0.009313 |
| 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | -0.008755 |
| 2 1 5 2 | 1 3 2 1 | 19 9 | (+) 1233 | 0.003953 |
| 2 1 5 2 | 1 3 2 1 | 19 9 | (-) 1233 | 0.005572 |
| 2 1 5 2 | 1 4 1 1 | 17 10 | (+) 1251 | -0.004168 |
| 5 4 2 3 | 3 1 1 1 | 12 12 | (-) 1286 | 0.008896 |
| 5 4 2 3 | 4 1 1 1 | 13 12 | (-) 1287 | -0.003520 |
| 5 6 2 5 | 1 3 1 2 | 10 18 | (+) 1404 | 0.003354 |
| 2 6 5 5 | 1 2 2 1 | 19 14 | (-) 1333 | -0.003662 |
| 2 6 5 5 | 2 3 1 2 | 18 18 | (-) 1412 | -0.005261 |
| 7 3 1 1 | 1 2 1 2 | 1 4 | (-) 1475 | -0.007784 |
| 7 3 1 1 | 1 2 2 2 | 4 4 | (-) 1478 | -0.011869 |
| 7 3 1 1 | 2 1 1 3 | 2 5 | (-) 1496 | 0.003728 |
| 8 3 2 1 | 1 2 1 2 | 10 4 | (-) 1484 | -0.007119 |
| 5 3 3 1 | 1 2 1 2 | 11 4 | (-) 1485 | 0.006931 |
| 5 3 3 1 | 1 2 1 3 | 11 6 | (+) 1525 | 0.003782 |
| 5 3 3 1 | 2 2 1 3 | 12 6 | (+) 1526 | -0.003443 |
| 5 3 3 1 | 4 2 1 3 | 14 6 | (-) 1528 | -0.004067 |
| 5 3 3 1 | 6 2 1 3 | 16 6 | (-) 1530 | 0.003925 |
| 3 3 5 1 | 1 1 1 2 | 17 3 | (-) 1471 | -0.004994 |
| 3 3 5 1 | 2 1 1 2 | 18 3 | (-) 1472 | 0.004419 |
| 3 3 5 1 | 1 1 2 2 | 19 3 | (-) 1473 | 0.005037 |
| 3 3 5 1 | 2 1 2 2 | 20 3 | (-) 1474 | -0.004173 |
| 3 3 5 1 | 2 2 1 3 | 18 6 | (-) 1532 | -0.007584 |
| 7 4 1 2 | 2 1 2 1 | 5 7 | (-) 1539 | 0.004634 |
| 7 1 1 3 | 2 1 1 1 | 2 8 | (-) 1556 | -0.004730 |
| 7 1 1 3 | 1 3 3 1 | 7 10 | (-) 1601 | 0.003780 |
| 7 1 1 3 | 3 4 1 1 | 3 11 | (-) 1617 | -0.003307 |
| 7 1 1 3 | 2 5 1 1 | 2 12 | (+) 1636 | 0.003347 |
| 7 1 1 3 | 3 5 1 1 | 3 12 | (-) 1637 | -0.005187 |
| 5 1 3 3 | 2 2 1 1 | 12 9 | (-) 1586 | -0.003662 |
| 5 1 3 3 | 6 3 1 1 | 16 10 | (+) 1610 | -0.009313 |
| 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | 0.008755 |
| 5 1 3 3 | 5 4 1 1 | 15 11 | (+) 1629 | 0.004168 |
| 5 1 3 3 | 2 5 1 1 | 12 12 | (+) 1646 | 0.004389 |
| 5 1 3 3 | 2 5 1 1 | 12 12 | (-) 1646 | -0.006300 |
| 3 1 5 3 | 1 3 1 1 | 17 10 | (+) 1611 | -0.003953 |
| 3 1 5 3 | 1 3 1 1 | 17 10 | (-) 1611 | -0.005572 |
| 8 7 2 5 | 1 1 1 1 | 10 13 | (-) 1664 | 0.008896 |
| 5 7 3 5 | 1 1 1 1 | 11 13 | (-) 1665 | -0.003520 |
| 5 7 3 5 | 1 3 1 2 | 11 18 | (+) 1765 | -0.003354 |
| 3 7 5 5 | 2 3 1 2 | 18 18 | (-) 1772 | 0.005261 |
| 6 4 3 1 | 1 1 1 3 | 7 3 | (+) 1803 | -0.004705 |
| 6 4 3 1 | 1 1 1 3 | 7 3 | (-) 1803 | -0.007163 |
| 6 4 3 1 | 2 1 1 3 | 8 3 | (-) 1804 | -0.005198 |
| 8 3 1 2 | 1 1 3 1 | 3 4 | (-) 1810 | -0.006492 |
| 8 2 1 3 | 1 1 1 1 | 1 6 | (+) 1830 | 0.004705 |
| 8 2 1 3 | 1 1 1 1 | 1 6 | (-) 1830 | 0.007163 |
| 8 2 1 3 | 1 1 2 1 | 2 6 | (-) 1831 | 0.005198 |
| 8 2 1 3 | 1 1 3 1 | 3 6 | (+) 1832 | 0.009317 |
| 8 2 1 3 | 1 2 1 1 | 1 7 | (+) 1841 | 0.004354 |
| 8 2 1 3 | 1 2 2 1 | 2 7 | (+) 1842 | -0.003650 |
| 6 2 3 3 | 2 1 1 1 | 8 6 | (-) 1837 | 0.006492 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9785
Printed all single excitations greater than 0.199333
Printed all double excitations greater than 0.003263
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= 0.802504
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.774411 21.072795
2 0.802493 21.836936
Converged root to diff. 0.000012 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 2 -106.923311088746416
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.0728 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4410 %
Double Excitation Contribution (+/-): 0.1393 % / 0.4198 %
||T1||/||T2|| : 13.3373
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 2 | 30 | | -0.271993 |
| 5 1 | 1 3 | 13 | | 0.441417 |
| 6 2 | 1 1 | 19 | | 0.573166 |
| 7 3 | 1 1 | 22 | | 0.573166 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 3 2 2 3 | 9 12 | (-) 383 | 0.006017 |
| 5 1 1 1 | 4 2 2 3 | 10 12 | (-) 384 | 0.010099 |
| 5 1 1 1 | 2 2 3 3 | 14 12 | (-) 388 | -0.011128 |
| 5 1 1 1 | 4 2 3 3 | 16 12 | (-) 390 | -0.011128 |
| 5 1 1 1 | 6 3 1 3 | 6 13 | (-) 414 | 0.003919 |
| 6 1 2 1 | 3 3 1 3 | 21 13 | (-) 429 | -0.006357 |
| 7 1 3 1 | 3 2 1 3 | 24 12 | (-) 398 | -0.008508 |
| 1 1 5 1 | 1 2 1 3 | 25 12 | (-) 399 | 0.007590 |
| 1 1 5 1 | 2 2 1 3 | 26 12 | (+) 400 | -0.003808 |
| 6 2 2 2 | 2 2 1 1 | 20 17 | (+) 564 | 0.003188 |
| 6 2 2 2 | 2 2 1 1 | 20 17 | (-) 564 | -0.003993 |
| 7 2 3 2 | 1 2 1 1 | 22 17 | (+) 566 | 0.004327 |
| 1 2 5 2 | 1 2 1 1 | 25 17 | (+) 569 | -0.006501 |
| 1 2 5 2 | 1 2 1 1 | 25 17 | (-) 569 | 0.009148 |
| 1 2 5 2 | 4 2 1 1 | 28 17 | (+) 572 | 0.003450 |
| 1 2 5 2 | 4 2 1 1 | 28 17 | (-) 572 | -0.003670 |
| 1 2 5 2 | 1 2 2 1 | 30 17 | (-) 574 | -0.012098 |
| 1 2 5 2 | 3 2 2 1 | 32 17 | (-) 576 | -0.009743 |
| 5 3 1 3 | 1 1 2 1 | 7 18 | (-) 585 | 0.004914 |
| 5 3 1 3 | 2 1 2 1 | 8 18 | (-) 586 | 0.004434 |
| 5 3 1 3 | 3 2 1 1 | 3 19 | (-) 615 | -0.012919 |
| 5 3 1 3 | 4 2 1 1 | 4 19 | (-) 616 | 0.003124 |
| 7 3 3 3 | 1 1 1 1 | 22 18 | (-) 600 | 0.006464 |
| 7 3 3 3 | 2 1 1 1 | 23 18 | (+) 601 | -0.004259 |
| 7 3 3 3 | 2 1 1 1 | 23 18 | (-) 601 | 0.005676 |
| 1 3 5 3 | 4 1 1 1 | 28 18 | (-) 606 | 0.003056 |
| 5 5 1 5 | 5 1 2 1 | 11 20 | (+) 657 | 0.003188 |
| 5 5 1 5 | 5 1 2 1 | 11 20 | (-) 657 | -0.003993 |
| 5 5 1 5 | 1 1 3 1 | 13 20 | (+) 659 | -0.004327 |
| 5 5 1 5 | 4 1 3 1 | 16 20 | (+) 662 | -0.006501 |
| 5 5 1 5 | 4 1 3 1 | 16 20 | (-) 662 | 0.009148 |
| 5 5 1 5 | 1 2 3 1 | 13 21 | (-) 693 | 0.006464 |
| 5 5 1 5 | 2 2 3 1 | 14 21 | (+) 694 | -0.004259 |
| 5 5 1 5 | 2 2 3 1 | 14 21 | (-) 694 | 0.005676 |
| 5 5 1 5 | 6 2 3 1 | 18 21 | (+) 698 | 0.004379 |
| 5 5 1 5 | 1 3 2 2 | 7 28 | (-) 925 | 0.004637 |
| 5 5 1 5 | 2 3 2 2 | 8 28 | (-) 926 | -0.004000 |
| 5 5 1 5 | 4 4 1 2 | 4 29 | (-) 956 | -0.007733 |
| 6 5 2 5 | 1 1 1 1 | 19 20 | (+) 665 | 0.003450 |
| 6 5 2 5 | 1 1 1 1 | 19 20 | (-) 665 | -0.003670 |
| 6 5 2 5 | 3 1 1 1 | 21 20 | (+) 667 | 0.009085 |
| 6 5 2 5 | 3 1 1 1 | 21 20 | (-) 667 | -0.009743 |
| 6 5 2 5 | 1 2 1 1 | 19 21 | (+) 699 | 0.004097 |
| 6 5 2 5 | 3 2 1 1 | 21 21 | (-) 701 | 0.003056 |
| 7 5 3 5 | 1 1 1 1 | 22 20 | (+) 668 | -0.006217 |
| 7 5 3 5 | 2 1 1 1 | 23 20 | (-) 669 | -0.012098 |
| 7 5 3 5 | 2 3 1 2 | 23 28 | (-) 941 | 0.003773 |
| 1 5 5 5 | 3 1 2 1 | 32 20 | (-) 678 | 0.004914 |
| 1 5 5 5 | 4 1 2 1 | 33 20 | (-) 679 | 0.004434 |
| 1 5 5 5 | 4 2 1 1 | 28 21 | (-) 708 | -0.012919 |
| 1 5 5 5 | 5 2 1 1 | 29 21 | (-) 709 | 0.003124 |
| 1 5 5 5 | 3 2 1 2 | 27 27 | (-) 911 | -0.005798 |
| 1 5 5 5 | 2 2 2 2 | 31 27 | (-) 915 | 0.007097 |
| 1 5 5 5 | 4 2 2 2 | 33 27 | (-) 917 | 0.007097 |
| 1 5 5 5 | 4 3 1 2 | 28 28 | (-) 946 | 0.003663 |
| 1 5 5 5 | 5 3 1 2 | 29 28 | (-) 947 | 0.004080 |
| 1 5 5 5 | 1 3 2 2 | 30 28 | (-) 948 | 0.003663 |
| 1 5 5 5 | 2 3 2 2 | 31 28 | (-) 949 | 0.004080 |
| 6 2 1 1 | 3 2 1 2 | 3 4 | (-) 1117 | 0.009830 |
| 6 2 1 1 | 3 2 2 2 | 6 4 | (-) 1120 | -0.009830 |
| 6 2 1 1 | 1 1 1 3 | 1 5 | (-) 1135 | -0.003450 |
| 6 2 1 1 | 1 1 2 3 | 4 5 | (-) 1138 | 0.003450 |
| 5 2 2 1 | 1 2 1 2 | 10 4 | (-) 1124 | -0.005991 |
| 5 2 2 1 | 2 2 1 2 | 11 4 | (-) 1125 | 0.006019 |
| 5 2 2 1 | 5 2 1 3 | 14 6 | (-) 1168 | -0.003712 |
| 2 2 5 1 | 1 1 1 2 | 17 3 | (-) 1111 | -0.004029 |
| 2 2 5 1 | 2 1 1 2 | 18 3 | (-) 1112 | 0.003630 |
| 2 2 5 1 | 1 1 2 2 | 19 3 | (-) 1113 | 0.003519 |
| 2 2 5 1 | 2 1 2 2 | 20 3 | (-) 1114 | -0.003917 |
| 2 2 5 1 | 1 2 1 3 | 17 6 | (-) 1171 | 0.005413 |
| 2 2 5 1 | 2 2 2 3 | 20 6 | (-) 1174 | -0.005413 |
| 6 1 1 2 | 1 1 2 1 | 4 7 | (-) 1178 | 0.003053 |
| 6 1 1 2 | 2 2 1 1 | 2 8 | (-) 1196 | -0.008238 |
| 6 1 1 2 | 1 3 3 1 | 7 9 | (+) 1221 | -0.007523 |
| 6 1 1 2 | 1 5 2 1 | 4 11 | (+) 1258 | 0.003476 |
| 5 1 2 2 | 5 5 1 1 | 14 11 | (+) 1268 | 0.003840 |
| 5 1 2 2 | 5 5 1 1 | 14 11 | (-) 1268 | -0.004674 |
| 2 1 5 2 | 2 3 1 1 | 18 9 | (+) 1232 | -0.010261 |
| 2 1 5 2 | 1 4 1 1 | 17 10 | (+) 1251 | 0.004564 |
| 5 4 2 3 | 3 1 1 1 | 12 12 | (-) 1286 | -0.007612 |
| 6 6 1 5 | 3 3 2 1 | 6 15 | (-) 1340 | 0.007612 |
| 5 6 2 5 | 1 3 1 2 | 10 18 | (+) 1404 | -0.003289 |
| 2 6 5 5 | 1 2 2 1 | 19 14 | (+) 1333 | 0.006079 |
| 2 6 5 5 | 2 3 1 2 | 18 18 | (-) 1412 | 0.004711 |
| 7 3 1 1 | 1 2 1 2 | 1 4 | (-) 1475 | -0.009830 |
| 7 3 1 1 | 1 2 2 2 | 4 4 | (-) 1478 | -0.009830 |
| 7 3 1 1 | 2 1 1 3 | 2 5 | (-) 1496 | 0.003450 |
| 8 3 2 1 | 1 2 1 2 | 10 4 | (-) 1484 | -0.005991 |
| 5 3 3 1 | 1 2 1 2 | 11 4 | (-) 1485 | 0.006019 |
| 5 3 3 1 | 4 2 1 3 | 14 6 | (-) 1528 | -0.003712 |
| 5 3 3 1 | 5 2 1 3 | 15 6 | (-) 1529 | -0.005413 |
| 3 3 5 1 | 1 1 1 2 | 17 3 | (-) 1471 | -0.004029 |
| 3 3 5 1 | 2 1 1 2 | 18 3 | (-) 1472 | 0.003630 |
| 3 3 5 1 | 1 1 2 2 | 19 3 | (-) 1473 | 0.003519 |
| 3 3 5 1 | 2 1 2 2 | 20 3 | (-) 1474 | -0.003917 |
| 3 3 5 1 | 1 2 2 2 | 19 4 | (-) 1493 | 0.003450 |
| 3 3 5 1 | 2 2 1 3 | 18 6 | (-) 1532 | -0.005413 |
| 7 4 1 2 | 1 1 2 1 | 4 7 | (-) 1538 | 0.003053 |
| 7 1 1 3 | 2 1 1 1 | 2 8 | (-) 1556 | -0.008238 |
| 7 1 1 3 | 2 3 2 1 | 5 10 | (+) 1599 | -0.007523 |
| 7 1 1 3 | 2 5 1 1 | 2 12 | (+) 1636 | 0.003476 |
| 5 1 3 3 | 6 3 1 1 | 16 10 | (+) 1610 | -0.010261 |
| 5 1 3 3 | 5 4 1 1 | 15 11 | (+) 1629 | 0.004564 |
| 5 1 3 3 | 2 5 1 1 | 12 12 | (+) 1646 | 0.003840 |
| 5 1 3 3 | 2 5 1 1 | 12 12 | (-) 1646 | -0.004674 |
| 3 1 5 3 | 2 2 1 1 | 18 9 | (-) 1592 | 0.007612 |
| 7 7 1 5 | 1 1 1 1 | 1 13 | (+) 1655 | -0.006079 |
| 8 7 2 5 | 1 1 1 1 | 10 13 | (-) 1664 | 0.007612 |
| 5 7 3 5 | 1 3 1 2 | 11 18 | (+) 1765 | -0.003289 |
| 3 7 5 5 | 2 3 1 2 | 18 18 | (-) 1772 | 0.004711 |
| 6 4 3 1 | 1 1 1 3 | 7 3 | (+) 1803 | -0.004327 |
| 8 2 1 3 | 1 1 1 1 | 1 6 | (+) 1830 | -0.004327 |
| 8 2 1 3 | 1 1 3 1 | 3 6 | (+) 1832 | -0.009085 |
| 8 2 1 3 | 1 2 1 1 | 1 7 | (+) 1841 | -0.004379 |
| 8 2 1 3 | 1 2 2 1 | 2 7 | (+) 1842 | -0.004097 |
| 7 2 2 3 | 1 1 1 1 | 4 6 | (+) 1833 | 0.006217 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9646
Printed all single excitations greater than 0.199440
Printed all double excitations greater than 0.002991
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.8369 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1665 %
Double Excitation Contribution (+/-): 0.1607 % / 0.6728 %
||T1||/||T2|| : 10.9076
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 2 | 30 | | -0.434187 |
| 5 1 | 1 3 | 13 | | 0.695016 |
| 6 2 | 1 1 | 19 | | -0.375961 |
| 7 3 | 1 1 | 22 | | -0.375961 |
+-----------------------------------------------------------------------------+
| 5 3 1 3 | 6 1 1 1 | 6 18 | (-) 584 | 0.022391 |
| 1 5 5 5 | 2 1 2 1 | 31 20 | (-) 677 | 0.022391 |
| 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | -0.019073 |
| 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | -0.019073 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9777
Printed all single excitations greater than 0.199165
Printed all double excitations greater than 0.018259
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.774411
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.774413 21.072850
Converged root to diff. -0.000002 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 1 -106.951390737477794
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.0729 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4416 %
Double Excitation Contribution (+/-): 0.1391 % / 0.4193 %
||T1||/||T2|| : 13.3449
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 2 | 30 | | -0.271977 |
| 5 1 | 1 3 | 13 | | 0.441439 |
| 6 2 | 1 1 | 19 | | 0.573167 |
| 7 3 | 1 1 | 22 | | 0.573167 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 3 2 2 3 | 9 12 | (-) 383 | 0.006010 |
| 5 1 1 1 | 4 2 2 3 | 10 12 | (-) 384 | 0.010090 |
| 5 1 1 1 | 2 2 3 3 | 14 12 | (-) 388 | -0.011118 |
| 5 1 1 1 | 4 2 3 3 | 16 12 | (-) 390 | -0.011118 |
| 5 1 1 1 | 6 3 1 3 | 6 13 | (-) 414 | 0.003918 |
| 6 1 2 1 | 3 3 1 3 | 21 13 | (-) 429 | -0.006355 |
| 7 1 3 1 | 3 2 1 3 | 24 12 | (-) 398 | -0.008498 |
| 1 1 5 1 | 1 2 1 3 | 25 12 | (-) 399 | 0.007588 |
| 1 1 5 1 | 2 2 1 3 | 26 12 | (+) 400 | -0.003807 |
| 6 2 2 2 | 2 2 1 1 | 20 17 | (+) 564 | 0.003184 |
| 6 2 2 2 | 2 2 1 1 | 20 17 | (-) 564 | -0.003989 |
| 7 2 3 2 | 1 2 1 1 | 22 17 | (+) 566 | 0.004326 |
| 1 2 5 2 | 1 2 1 1 | 25 17 | (+) 569 | -0.006494 |
| 1 2 5 2 | 1 2 1 1 | 25 17 | (-) 569 | 0.009134 |
| 1 2 5 2 | 4 2 1 1 | 28 17 | (+) 572 | 0.003449 |
| 1 2 5 2 | 4 2 1 1 | 28 17 | (-) 572 | -0.003670 |
| 1 2 5 2 | 1 2 2 1 | 30 17 | (-) 574 | -0.012088 |
| 1 2 5 2 | 3 2 2 1 | 32 17 | (-) 576 | -0.009733 |
| 5 3 1 3 | 1 1 2 1 | 7 18 | (-) 585 | 0.004911 |
| 5 3 1 3 | 2 1 2 1 | 8 18 | (-) 586 | 0.004434 |
| 5 3 1 3 | 3 2 1 1 | 3 19 | (-) 615 | -0.012912 |
| 5 3 1 3 | 4 2 1 1 | 4 19 | (-) 616 | 0.003124 |
| 7 3 3 3 | 1 1 1 1 | 22 18 | (-) 600 | 0.006460 |
| 7 3 3 3 | 2 1 1 1 | 23 18 | (+) 601 | -0.004257 |
| 7 3 3 3 | 2 1 1 1 | 23 18 | (-) 601 | 0.005674 |
| 1 3 5 3 | 4 1 1 1 | 28 18 | (-) 606 | 0.003056 |
| 5 5 1 5 | 5 1 2 1 | 11 20 | (+) 657 | 0.003184 |
| 5 5 1 5 | 5 1 2 1 | 11 20 | (-) 657 | -0.003989 |
| 5 5 1 5 | 1 1 3 1 | 13 20 | (+) 659 | -0.004326 |
| 5 5 1 5 | 4 1 3 1 | 16 20 | (+) 662 | -0.006494 |
| 5 5 1 5 | 4 1 3 1 | 16 20 | (-) 662 | 0.009134 |
| 5 5 1 5 | 1 2 3 1 | 13 21 | (-) 693 | 0.006460 |
| 5 5 1 5 | 2 2 3 1 | 14 21 | (+) 694 | -0.004257 |
| 5 5 1 5 | 2 2 3 1 | 14 21 | (-) 694 | 0.005674 |
| 5 5 1 5 | 6 2 3 1 | 18 21 | (+) 698 | 0.004375 |
| 5 5 1 5 | 1 3 2 2 | 7 28 | (-) 925 | 0.004634 |
| 5 5 1 5 | 2 3 2 2 | 8 28 | (-) 926 | -0.004001 |
| 5 5 1 5 | 4 4 1 2 | 4 29 | (-) 956 | -0.007727 |
| 6 5 2 5 | 1 1 1 1 | 19 20 | (+) 665 | 0.003449 |
| 6 5 2 5 | 1 1 1 1 | 19 20 | (-) 665 | -0.003670 |
| 6 5 2 5 | 3 1 1 1 | 21 20 | (+) 667 | 0.009075 |
| 6 5 2 5 | 3 1 1 1 | 21 20 | (-) 667 | -0.009733 |
| 6 5 2 5 | 1 2 1 1 | 19 21 | (+) 699 | 0.004097 |
| 6 5 2 5 | 3 2 1 1 | 21 21 | (-) 701 | 0.003056 |
| 7 5 3 5 | 1 1 1 1 | 22 20 | (+) 668 | -0.006216 |
| 7 5 3 5 | 2 1 1 1 | 23 20 | (-) 669 | -0.012088 |
| 7 5 3 5 | 2 3 1 2 | 23 28 | (-) 941 | 0.003771 |
| 1 5 5 5 | 3 1 2 1 | 32 20 | (-) 678 | 0.004911 |
| 1 5 5 5 | 4 1 2 1 | 33 20 | (-) 679 | 0.004434 |
| 1 5 5 5 | 4 2 1 1 | 28 21 | (-) 708 | -0.012912 |
| 1 5 5 5 | 5 2 1 1 | 29 21 | (-) 709 | 0.003124 |
| 1 5 5 5 | 3 2 1 2 | 27 27 | (-) 911 | -0.005796 |
| 1 5 5 5 | 2 2 2 2 | 31 27 | (-) 915 | 0.007094 |
| 1 5 5 5 | 4 2 2 2 | 33 27 | (-) 917 | 0.007094 |
| 1 5 5 5 | 4 3 1 2 | 28 28 | (-) 946 | 0.003662 |
| 1 5 5 5 | 5 3 1 2 | 29 28 | (-) 947 | 0.004079 |
| 1 5 5 5 | 1 3 2 2 | 30 28 | (-) 948 | 0.003662 |
| 1 5 5 5 | 2 3 2 2 | 31 28 | (-) 949 | 0.004079 |
| 6 2 1 1 | 3 2 1 2 | 3 4 | (-) 1117 | 0.009827 |
| 6 2 1 1 | 3 2 2 2 | 6 4 | (-) 1120 | -0.009827 |
| 6 2 1 1 | 1 1 1 3 | 1 5 | (-) 1135 | -0.003449 |
| 6 2 1 1 | 1 1 2 3 | 4 5 | (-) 1138 | 0.003449 |
| 5 2 2 1 | 1 2 1 2 | 10 4 | (-) 1124 | -0.005987 |
| 5 2 2 1 | 2 2 1 2 | 11 4 | (-) 1125 | 0.006017 |
| 5 2 2 1 | 5 2 1 3 | 14 6 | (-) 1168 | -0.003712 |
| 2 2 5 1 | 1 1 1 2 | 17 3 | (-) 1111 | -0.004027 |
| 2 2 5 1 | 2 1 1 2 | 18 3 | (-) 1112 | 0.003629 |
| 2 2 5 1 | 1 1 2 2 | 19 3 | (-) 1113 | 0.003516 |
| 2 2 5 1 | 2 1 2 2 | 20 3 | (-) 1114 | -0.003917 |
| 2 2 5 1 | 1 2 1 3 | 17 6 | (-) 1171 | 0.005412 |
| 2 2 5 1 | 2 2 2 3 | 20 6 | (-) 1174 | -0.005412 |
| 6 1 1 2 | 1 1 2 1 | 4 7 | (-) 1178 | 0.003049 |
| 6 1 1 2 | 2 2 1 1 | 2 8 | (-) 1196 | -0.008232 |
| 6 1 1 2 | 1 3 3 1 | 7 9 | (+) 1221 | -0.007514 |
| 6 1 1 2 | 1 5 2 1 | 4 11 | (+) 1258 | 0.003475 |
| 5 1 2 2 | 5 5 1 1 | 14 11 | (+) 1268 | 0.003839 |
| 5 1 2 2 | 5 5 1 1 | 14 11 | (-) 1268 | -0.004673 |
| 2 1 5 2 | 2 3 1 1 | 18 9 | (+) 1232 | -0.010247 |
| 2 1 5 2 | 1 4 1 1 | 17 10 | (+) 1251 | 0.004564 |
| 5 4 2 3 | 3 1 1 1 | 12 12 | (-) 1286 | -0.007611 |
| 6 6 1 5 | 3 3 2 1 | 6 15 | (-) 1340 | 0.007611 |
| 5 6 2 5 | 1 3 1 2 | 10 18 | (+) 1404 | -0.003289 |
| 2 6 5 5 | 1 2 2 1 | 19 14 | (+) 1333 | 0.006078 |
| 2 6 5 5 | 2 3 1 2 | 18 18 | (-) 1412 | 0.004711 |
| 7 3 1 1 | 1 2 1 2 | 1 4 | (-) 1475 | -0.009827 |
| 7 3 1 1 | 1 2 2 2 | 4 4 | (-) 1478 | -0.009827 |
| 7 3 1 1 | 2 1 1 3 | 2 5 | (-) 1496 | 0.003449 |
| 8 3 2 1 | 1 2 1 2 | 10 4 | (-) 1484 | -0.005987 |
| 5 3 3 1 | 1 2 1 2 | 11 4 | (-) 1485 | 0.006017 |
| 5 3 3 1 | 4 2 1 3 | 14 6 | (-) 1528 | -0.003712 |
| 5 3 3 1 | 5 2 1 3 | 15 6 | (-) 1529 | -0.005412 |
| 3 3 5 1 | 1 1 1 2 | 17 3 | (-) 1471 | -0.004027 |
| 3 3 5 1 | 2 1 1 2 | 18 3 | (-) 1472 | 0.003629 |
| 3 3 5 1 | 1 1 2 2 | 19 3 | (-) 1473 | 0.003516 |
| 3 3 5 1 | 2 1 2 2 | 20 3 | (-) 1474 | -0.003917 |
| 3 3 5 1 | 1 2 2 2 | 19 4 | (-) 1493 | 0.003449 |
| 3 3 5 1 | 2 2 1 3 | 18 6 | (-) 1532 | -0.005412 |
| 7 4 1 2 | 1 1 2 1 | 4 7 | (-) 1538 | 0.003049 |
| 7 1 1 3 | 2 1 1 1 | 2 8 | (-) 1556 | -0.008232 |
| 7 1 1 3 | 2 3 2 1 | 5 10 | (+) 1599 | -0.007514 |
| 7 1 1 3 | 2 5 1 1 | 2 12 | (+) 1636 | 0.003475 |
| 5 1 3 3 | 6 3 1 1 | 16 10 | (+) 1610 | -0.010247 |
| 5 1 3 3 | 5 4 1 1 | 15 11 | (+) 1629 | 0.004564 |
| 5 1 3 3 | 2 5 1 1 | 12 12 | (+) 1646 | 0.003839 |
| 5 1 3 3 | 2 5 1 1 | 12 12 | (-) 1646 | -0.004673 |
| 3 1 5 3 | 2 2 1 1 | 18 9 | (-) 1592 | 0.007611 |
| 7 7 1 5 | 1 1 1 1 | 1 13 | (+) 1655 | -0.006078 |
| 8 7 2 5 | 1 1 1 1 | 10 13 | (-) 1664 | 0.007611 |
| 5 7 3 5 | 1 3 1 2 | 11 18 | (+) 1765 | -0.003289 |
| 3 7 5 5 | 2 3 1 2 | 18 18 | (-) 1772 | 0.004711 |
| 6 4 3 1 | 1 1 1 3 | 7 3 | (+) 1803 | -0.004326 |
| 8 2 1 3 | 1 1 1 1 | 1 6 | (+) 1830 | -0.004326 |
| 8 2 1 3 | 1 1 3 1 | 3 6 | (+) 1832 | -0.009075 |
| 8 2 1 3 | 1 2 1 1 | 1 7 | (+) 1841 | -0.004375 |
| 8 2 1 3 | 1 2 2 1 | 2 7 | (+) 1842 | -0.004097 |
| 7 2 2 3 | 1 1 1 1 | 4 6 | (+) 1833 | 0.006216 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9646
Printed all single excitations greater than 0.199441
Printed all double excitations greater than 0.002989
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1630
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= 1.141120
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6386487061 17.3785153156
2 0.8928826227 24.2965721004
3 1.1392105416 30.9994957424
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -107.087155050861824
@@ 6 2 -106.832921134227234
@@ 6 3 -106.586593215356046
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.3785 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3259 %
Double Excitation Contribution : 4.6741 %
||T1||/||T2|| : 4.5161
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 3 | 7 | | 0.964972 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 6 5 3 1 | 18 11 | 358 | -0.050457 |
| 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.108522 |
| 6 4 2 3 | 2 1 1 1 | 20 12 | 394 | 0.071919 |
| 5 6 1 5 | 4 1 1 1 | 4 13 | 412 | -0.044084 |
| 5 6 1 5 | 6 2 2 2 | 12 17 | 556 | -0.056491 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9777
Printed all single excitations greater than 0.195270
Printed all double excitations greater than 0.043239
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.2966 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5712 %
Double Excitation Contribution : 4.4288 %
||T1||/||T2|| : 4.6453
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 2 | 19 | | 0.974121 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 1 5 2 1 | 7 11 | 347 | -0.042911 |
| 7 1 3 2 | 2 4 1 1 | 23 10 | 329 | 0.068002 |
| 5 4 1 3 | 3 1 2 1 | 9 12 | 383 | 0.070680 |
| 1 4 5 3 | 3 1 1 1 | 27 12 | 401 | -0.043871 |
| 5 6 1 5 | 1 2 1 2 | 1 17 | 545 | -0.069419 |
| 5 6 1 5 | 6 2 2 2 | 12 17 | 556 | 0.058340 |
| 5 5 2 5 | 1 4 1 2 | 10 29 | 1182 | -0.055851 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9867
Printed all single excitations greater than 0.195521
Printed all double excitations greater than 0.042090
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 30.9995 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3003 %
Double Excitation Contribution : 5.6997 %
||T1||/||T2|| : 4.0675
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 | 10 | | 0.966697 |
+-----------------------------------------------------------------------------+
| 1 1 5 2 | 4 1 1 1 | 28 7 | 232 | 0.067369 |
| 5 1 2 1 | 3 1 1 3 | 12 11 | 824 | 0.065486 |
| 5 1 2 1 | 1 5 1 3 | 10 15 | 902 | -0.080996 |
| 5 1 2 1 | 6 5 1 3 | 15 15 | 907 | 0.060258 |
| 2 1 5 1 | 1 5 1 3 | 17 15 | 909 | 0.052552 |
| 6 2 1 2 | 2 1 2 1 | 5 16 | 917 | 0.098531 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9828
Printed all single excitations greater than 0.194217
Printed all double excitations greater than 0.047748
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= 1.139211
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.638648 17.378483
2 0.892882 24.296561
3 1.139211 30.999502
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 -106.586592981632151
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.3785 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3259 %
Double Excitation Contribution : 4.6741 %
||T1||/||T2|| : 4.5161
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 3 | 7 | | 0.964972 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 6 5 3 1 | 18 11 | 358 | -0.050457 |
| 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.108522 |
| 6 4 2 3 | 2 1 1 1 | 20 12 | 394 | 0.071919 |
| 5 6 1 5 | 4 1 1 1 | 4 13 | 412 | -0.044084 |
| 5 6 1 5 | 6 2 2 2 | 12 17 | 556 | -0.056491 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9777
Printed all single excitations greater than 0.195270
Printed all double excitations greater than 0.043239
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.2966 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5712 %
Double Excitation Contribution : 4.4288 %
||T1||/||T2|| : 4.6453
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 2 | 19 | | 0.974122 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 1 5 2 1 | 7 11 | 347 | -0.042911 |
| 7 1 3 2 | 2 4 1 1 | 23 10 | 329 | 0.068002 |
| 5 4 1 3 | 3 1 2 1 | 9 12 | 383 | 0.070680 |
| 1 4 5 3 | 3 1 1 1 | 27 12 | 401 | -0.043871 |
| 5 6 1 5 | 1 2 1 2 | 1 17 | 545 | -0.069419 |
| 5 6 1 5 | 6 2 2 2 | 12 17 | 556 | 0.058340 |
| 5 5 2 5 | 1 4 1 2 | 10 29 | 1182 | -0.055851 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9867
Printed all single excitations greater than 0.195521
Printed all double excitations greater than 0.042090
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 30.9995 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3003 %
Double Excitation Contribution : 5.6997 %
||T1||/||T2|| : 4.0675
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 | 10 | | 0.966697 |
+-----------------------------------------------------------------------------+
| 1 1 5 2 | 4 1 1 1 | 28 7 | 232 | 0.067369 |
| 5 1 2 1 | 3 1 1 3 | 12 11 | 824 | 0.065486 |
| 5 1 2 1 | 1 5 1 3 | 10 15 | 902 | -0.080996 |
| 5 1 2 1 | 6 5 1 3 | 15 15 | 907 | 0.060258 |
| 2 1 5 1 | 1 5 1 3 | 17 15 | 909 | 0.052552 |
| 6 2 1 2 | 2 1 2 1 | 5 16 | 917 | 0.098531 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9828
Printed all single excitations greater than 0.194217
Printed all double excitations greater than 0.047748
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= 0.892882
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.638576 17.376544
2 0.892886 24.296652
Converged root to diff. -0.000003 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 2 -106.832918201724013
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.3765 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3709 %
Double Excitation Contribution : 4.6291 %
||T1||/||T2|| : 4.5390
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 3 | 7 | | 0.965207 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 6 5 3 1 | 18 11 | 358 | -0.050348 |
| 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.107795 |
| 6 4 2 3 | 2 1 1 1 | 20 12 | 394 | 0.071364 |
| 5 6 1 5 | 4 1 1 1 | 4 13 | 412 | -0.043981 |
| 5 6 1 5 | 6 2 2 2 | 12 17 | 556 | -0.056224 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9777
Printed all single excitations greater than 0.195316
Printed all double excitations greater than 0.043031
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.2967 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6109 %
Double Excitation Contribution : 4.3891 %
||T1||/||T2|| : 4.6673
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 2 | 19 | | 0.974333 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 1 5 2 1 | 7 11 | 347 | -0.042815 |
| 7 1 3 2 | 2 4 1 1 | 23 10 | 329 | 0.067553 |
| 5 4 1 3 | 3 1 2 1 | 9 12 | 383 | 0.070166 |
| 1 4 5 3 | 3 1 1 1 | 27 12 | 401 | -0.043760 |
| 5 6 1 5 | 1 2 1 2 | 1 17 | 545 | -0.069051 |
| 5 6 1 5 | 6 2 2 2 | 12 17 | 556 | 0.057963 |
| 5 5 2 5 | 1 4 1 2 | 10 29 | 1182 | -0.055520 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9868
Printed all single excitations greater than 0.195562
Printed all double excitations greater than 0.041900
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.638576
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.638522 17.375064
Converged root to diff. 0.000054 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 1 -107.087281882293794
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.3751 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4109 %
Double Excitation Contribution : 4.5891 %
||T1||/||T2|| : 4.5597
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 3 | 7 | | 0.965415 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 6 5 3 1 | 18 11 | 358 | -0.050241 |
| 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.107146 |
| 6 4 2 3 | 2 1 1 1 | 20 12 | 394 | 0.070879 |
| 5 6 1 5 | 4 1 1 1 | 4 13 | 412 | -0.043881 |
| 5 6 1 5 | 6 2 2 2 | 12 17 | 556 | -0.055985 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9778
Printed all single excitations greater than 0.195357
Printed all double excitations greater than 0.042844
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3240
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= 1.127252
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5759246397 15.6717066475
2 0.8794704042 23.9316070710
3 1.1259996549 30.6400092309
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -107.149879117193024
@@ 6 2 -106.846333352676197
@@ 6 3 -106.599804101975224
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.6717 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9994 %
Double Excitation Contribution (+/-): 0.2005 % / 0.8001 %
||T1||/||T2|| : 9.9468
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 3 | 7 | | 0.977691 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 6 5 3 1 | 18 11 | (-) 358 | -0.020606 |
| 6 4 2 3 | 2 1 1 1 | 20 12 | (-) 394 | 0.038061 |
| 5 6 1 5 | 4 1 1 1 | 4 13 | (-) 412 | -0.023367 |
| 5 6 1 5 | 6 2 2 2 | 12 17 | (-) 556 | -0.026028 |
| 8 1 1 3 | 1 5 3 1 | 3 12 | (+) 1536 | -0.021034 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9795
Printed all single excitations greater than 0.198997
Printed all double excitations greater than 0.020006
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.9316 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8651 %
Double Excitation Contribution (+/-): 0.1724 % / 0.9625 %
||T1||/||T2|| : 9.3334
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 2 | 19 | | 0.987009 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 1 5 2 1 | 7 11 | (-) 347 | -0.021547 |
| 7 1 3 2 | 2 4 1 1 | 23 10 | (-) 329 | 0.035528 |
| 5 4 1 3 | 3 1 2 1 | 9 12 | (-) 383 | 0.035319 |
| 1 4 5 3 | 3 1 1 1 | 27 12 | (-) 401 | -0.021811 |
| 5 5 2 5 | 1 4 1 2 | 10 29 | (-) 1182 | 0.032041 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9893
Printed all single excitations greater than 0.198862
Printed all double excitations greater than 0.021307
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 30.6400 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3973 %
Double Excitation Contribution (+/-): 0.2886 % / 1.3141 %
||T1||/||T2|| : 7.8355
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 | 10 | | 0.983389 |
+-----------------------------------------------------------------------------+
| 1 1 5 2 | 4 1 1 1 | 28 7 | (-) 232 | -0.028972 |
| 5 1 2 1 | 3 1 1 3 | 12 11 | (-) 824 | 0.038089 |
| 5 1 2 1 | 1 5 1 3 | 10 15 | (+) 902 | -0.025440 |
| 5 1 2 1 | 1 5 1 3 | 10 15 | (-) 902 | 0.042526 |
| 5 1 2 1 | 6 5 1 3 | 15 15 | (-) 907 | -0.032020 |
| 2 1 5 1 | 1 5 1 3 | 17 15 | (-) 909 | -0.026757 |
| 6 2 1 2 | 2 1 2 1 | 5 16 | (-) 917 | -0.035764 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9873
Printed all single excitations greater than 0.198391
Printed all double excitations greater than 0.025320
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= 1.126000
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.575923 15.671672
2 0.879469 23.931580
3 1.125998 30.639971
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 -106.599805490351187
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.6717 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9994 %
Double Excitation Contribution (+/-): 0.2005 % / 0.8001 %
||T1||/||T2|| : 9.9468
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 3 | 7 | | 0.977691 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 6 5 3 1 | 18 11 | (-) 358 | -0.020606 |
| 6 4 2 3 | 2 1 1 1 | 20 12 | (-) 394 | 0.038061 |
| 5 6 1 5 | 4 1 1 1 | 4 13 | (-) 412 | -0.023367 |
| 5 6 1 5 | 6 2 2 2 | 12 17 | (-) 556 | -0.026028 |
| 8 1 1 3 | 1 5 3 1 | 3 12 | (+) 1536 | -0.021034 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9795
Printed all single excitations greater than 0.198997
Printed all double excitations greater than 0.020006
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.9316 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8651 %
Double Excitation Contribution (+/-): 0.1724 % / 0.9625 %
||T1||/||T2|| : 9.3334
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 2 | 19 | | 0.987010 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 1 5 2 1 | 7 11 | (-) 347 | -0.021547 |
| 7 1 3 2 | 2 4 1 1 | 23 10 | (-) 329 | 0.035528 |
| 5 4 1 3 | 3 1 2 1 | 9 12 | (-) 383 | 0.035319 |
| 1 4 5 3 | 3 1 1 1 | 27 12 | (-) 401 | -0.021811 |
| 5 5 2 5 | 1 4 1 2 | 10 29 | (-) 1182 | 0.032041 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9893
Printed all single excitations greater than 0.198862
Printed all double excitations greater than 0.021307
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 30.6400 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3973 %
Double Excitation Contribution (+/-): 0.2886 % / 1.3141 %
||T1||/||T2|| : 7.8355
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 | 10 | | 0.983389 |
+-----------------------------------------------------------------------------+
| 1 1 5 2 | 4 1 1 1 | 28 7 | (-) 232 | -0.028972 |
| 5 1 2 1 | 3 1 1 3 | 12 11 | (-) 824 | 0.038089 |
| 5 1 2 1 | 1 5 1 3 | 10 15 | (+) 902 | -0.025440 |
| 5 1 2 1 | 1 5 1 3 | 10 15 | (-) 902 | 0.042526 |
| 5 1 2 1 | 6 5 1 3 | 15 15 | (-) 907 | -0.032020 |
| 2 1 5 1 | 1 5 1 3 | 17 15 | (-) 909 | -0.026757 |
| 6 2 1 2 | 2 1 2 1 | 5 16 | (-) 917 | -0.035764 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9873
Printed all single excitations greater than 0.198391
Printed all double excitations greater than 0.025320
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= 0.879469
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.575884 15.670590
2 0.879467 23.931519
Converged root to diff. 0.000002 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 2 -106.846336598509339
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.6706 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0079 %
Double Excitation Contribution (+/-): 0.1988 % / 0.7933 %
||T1||/||T2|| : 9.9897
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 3 | 7 | | 0.977754 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 6 5 3 1 | 18 11 | (-) 358 | -0.020568 |
| 6 4 2 3 | 2 1 1 1 | 20 12 | (-) 394 | 0.037810 |
| 5 6 1 5 | 4 1 1 1 | 4 13 | (-) 412 | -0.023317 |
| 5 6 1 5 | 6 2 2 2 | 12 17 | (-) 556 | -0.025903 |
| 8 1 1 3 | 1 5 3 1 | 3 12 | (+) 1536 | -0.020876 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9795
Printed all single excitations greater than 0.199005
Printed all double excitations greater than 0.019921
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.9315 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8746 %
Double Excitation Contribution (+/-): 0.1708 % / 0.9546 %
||T1||/||T2|| : 9.3731
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 2 | 19 | | 0.987067 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 1 5 2 1 | 7 11 | (-) 347 | -0.021508 |
| 7 1 3 2 | 2 4 1 1 | 23 10 | (-) 329 | 0.035313 |
| 5 4 1 3 | 3 1 2 1 | 9 12 | (-) 383 | 0.035086 |
| 1 4 5 3 | 3 1 1 1 | 27 12 | (-) 401 | -0.021764 |
| 5 5 2 5 | 1 4 1 2 | 10 29 | (-) 1182 | 0.031894 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9893
Printed all single excitations greater than 0.198871
Printed all double excitations greater than 0.021217
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.575884
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.575854 15.669785
Converged root to diff. 0.000030 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 1 -107.149949735279336
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.6698 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0169 %
Double Excitation Contribution (+/-): 0.1969 % / 0.7861 %
||T1||/||T2|| : 10.0361
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 3 | 7 | | 0.977821 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 6 5 3 1 | 18 11 | (-) 358 | -0.020527 |
| 6 4 2 3 | 2 1 1 1 | 20 12 | (-) 394 | 0.037534 |
| 5 6 1 5 | 4 1 1 1 | 4 13 | (-) 412 | -0.023257 |
| 5 6 1 5 | 6 2 2 2 | 12 17 | (-) 556 | -0.025775 |
| 8 1 1 3 | 1 5 3 1 | 3 12 | (+) 1536 | -0.020703 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9796
Printed all single excitations greater than 0.199015
Printed all double excitations greater than 0.019830
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1630
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= 1.141120
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6386487061 17.3785153156
2 0.8928826227 24.2965721004
3 1.1392105416 30.9994957424
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -107.087155050861824
@@ 7 2 -106.832921134227220
@@ 7 3 -106.586593215356061
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.3785 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3259 %
Double Excitation Contribution : 4.6741 %
||T1||/||T2|| : 4.5161
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 3 | 7 | | 0.964972 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 4 3 1 | 18 11 | 358 | -0.044084 |
| 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.108522 |
| 1 1 5 3 | 5 3 2 1 | 34 10 | 340 | 0.071919 |
| 5 7 1 5 | 4 1 1 1 | 4 13 | 412 | -0.050457 |
| 5 7 1 5 | 6 2 2 2 | 12 17 | 556 | -0.056491 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9777
Printed all single excitations greater than 0.195270
Printed all double excitations greater than 0.043239
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.2966 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5712 %
Double Excitation Contribution : 4.4288 %
||T1||/||T2|| : 4.6453
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 2 | 19 | | 0.974121 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 1 4 2 1 | 7 11 | 347 | -0.043871 |
| 5 1 1 3 | 3 5 2 1 | 9 12 | 383 | 0.068002 |
| 7 1 3 3 | 2 3 1 1 | 23 10 | 329 | 0.070680 |
| 1 1 5 3 | 3 5 1 1 | 27 12 | 401 | -0.042911 |
| 5 7 1 5 | 1 2 1 2 | 1 17 | 545 | -0.069419 |
| 5 7 1 5 | 6 2 2 2 | 12 17 | 556 | 0.058340 |
| 8 5 2 5 | 1 4 1 2 | 10 29 | 1362 | -0.055851 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9867
Printed all single excitations greater than 0.195521
Printed all double excitations greater than 0.042090
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 30.9995 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3003 %
Double Excitation Contribution : 5.6997 %
||T1||/||T2|| : 4.0675
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 | 11 | | 0.966697 |
+-----------------------------------------------------------------------------+
| 1 4 5 2 | 4 1 1 1 | 28 7 | 232 | 0.067369 |
| 5 1 3 1 | 2 1 1 3 | 12 11 | 1004 | 0.065486 |
| 7 2 1 2 | 1 2 1 1 | 1 17 | 1113 | -0.080996 |
| 7 2 1 2 | 3 2 2 1 | 6 17 | 1118 | 0.052552 |
| 7 2 1 2 | 2 2 3 1 | 8 17 | 1120 | 0.060258 |
| 5 2 3 2 | 6 2 1 1 | 16 17 | 1128 | 0.098531 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9828
Printed all single excitations greater than 0.194217
Printed all double excitations greater than 0.047748
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= 1.139211
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.638648 17.378483
2 0.892882 24.296561
3 1.139211 30.999502
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 -106.586592981632165
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.3785 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3259 %
Double Excitation Contribution : 4.6741 %
||T1||/||T2|| : 4.5161
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 3 | 7 | | 0.964972 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 4 3 1 | 18 11 | 358 | -0.044084 |
| 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.108522 |
| 1 1 5 3 | 5 3 2 1 | 34 10 | 340 | 0.071919 |
| 5 7 1 5 | 4 1 1 1 | 4 13 | 412 | -0.050457 |
| 5 7 1 5 | 6 2 2 2 | 12 17 | 556 | -0.056491 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9777
Printed all single excitations greater than 0.195270
Printed all double excitations greater than 0.043239
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.2966 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5712 %
Double Excitation Contribution : 4.4288 %
||T1||/||T2|| : 4.6453
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 2 | 19 | | 0.974122 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 1 4 2 1 | 7 11 | 347 | -0.043871 |
| 5 1 1 3 | 3 5 2 1 | 9 12 | 383 | 0.068002 |
| 7 1 3 3 | 2 3 1 1 | 23 10 | 329 | 0.070680 |
| 1 1 5 3 | 3 5 1 1 | 27 12 | 401 | -0.042911 |
| 5 7 1 5 | 1 2 1 2 | 1 17 | 545 | -0.069419 |
| 5 7 1 5 | 6 2 2 2 | 12 17 | 556 | 0.058340 |
| 8 5 2 5 | 1 4 1 2 | 10 29 | 1362 | -0.055851 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9867
Printed all single excitations greater than 0.195521
Printed all double excitations greater than 0.042090
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 30.9995 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3003 %
Double Excitation Contribution : 5.6997 %
||T1||/||T2|| : 4.0675
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 | 11 | | 0.966697 |
+-----------------------------------------------------------------------------+
| 1 4 5 2 | 4 1 1 1 | 28 7 | 232 | 0.067369 |
| 5 1 3 1 | 2 1 1 3 | 12 11 | 1004 | 0.065486 |
| 7 2 1 2 | 1 2 1 1 | 1 17 | 1113 | -0.080996 |
| 7 2 1 2 | 3 2 2 1 | 6 17 | 1118 | 0.052552 |
| 7 2 1 2 | 2 2 3 1 | 8 17 | 1120 | 0.060258 |
| 5 2 3 2 | 6 2 1 1 | 16 17 | 1128 | 0.098531 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9828
Printed all single excitations greater than 0.194217
Printed all double excitations greater than 0.047748
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= 0.892882
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.638576 17.376544
2 0.892886 24.296652
Converged root to diff. -0.000003 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 2 -106.832918201723999
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.3765 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3709 %
Double Excitation Contribution : 4.6291 %
||T1||/||T2|| : 4.5390
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 3 | 7 | | 0.965207 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 4 3 1 | 18 11 | 358 | -0.043981 |
| 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.107795 |
| 1 1 5 3 | 5 3 2 1 | 34 10 | 340 | 0.071364 |
| 5 7 1 5 | 4 1 1 1 | 4 13 | 412 | -0.050348 |
| 5 7 1 5 | 6 2 2 2 | 12 17 | 556 | -0.056224 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9777
Printed all single excitations greater than 0.195316
Printed all double excitations greater than 0.043031
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.2967 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6109 %
Double Excitation Contribution : 4.3891 %
||T1||/||T2|| : 4.6673
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 2 | 19 | | 0.974333 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 1 4 2 1 | 7 11 | 347 | -0.043760 |
| 5 1 1 3 | 3 5 2 1 | 9 12 | 383 | 0.067553 |
| 7 1 3 3 | 2 3 1 1 | 23 10 | 329 | 0.070166 |
| 1 1 5 3 | 3 5 1 1 | 27 12 | 401 | -0.042815 |
| 5 7 1 5 | 1 2 1 2 | 1 17 | 545 | -0.069051 |
| 5 7 1 5 | 6 2 2 2 | 12 17 | 556 | 0.057963 |
| 8 5 2 5 | 1 4 1 2 | 10 29 | 1362 | -0.055520 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9868
Printed all single excitations greater than 0.195562
Printed all double excitations greater than 0.041900
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.638576
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.638522 17.375064
Converged root to diff. 0.000054 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 1 -107.087281882293794
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.3751 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4109 %
Double Excitation Contribution : 4.5891 %
||T1||/||T2|| : 4.5597
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 3 | 7 | | 0.965415 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 4 3 1 | 18 11 | 358 | -0.043881 |
| 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.107146 |
| 1 1 5 3 | 5 3 2 1 | 34 10 | 340 | 0.070879 |
| 5 7 1 5 | 4 1 1 1 | 4 13 | 412 | -0.050241 |
| 5 7 1 5 | 6 2 2 2 | 12 17 | 556 | -0.055985 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9778
Printed all single excitations greater than 0.195357
Printed all double excitations greater than 0.042844
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3240
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= 1.127252
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5759246397 15.6717066475
2 0.8794704042 23.9316070710
3 1.1259996549 30.6400092309
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -107.149879117193024
@@ 7 2 -106.846333352676197
@@ 7 3 -106.599804101975224
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.6717 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9994 %
Double Excitation Contribution (+/-): 0.2005 % / 0.8001 %
||T1||/||T2|| : 9.9468
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 3 | 7 | | 0.977691 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 4 3 1 | 18 11 | (-) 358 | -0.023367 |
| 1 1 5 3 | 5 3 2 1 | 34 10 | (+) 340 | 0.021034 |
| 1 1 5 3 | 5 3 2 1 | 34 10 | (-) 340 | 0.038061 |
| 5 7 1 5 | 4 1 1 1 | 4 13 | (-) 412 | -0.020606 |
| 5 7 1 5 | 6 2 2 2 | 12 17 | (-) 556 | -0.026028 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9795
Printed all single excitations greater than 0.198997
Printed all double excitations greater than 0.020006
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.9316 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8651 %
Double Excitation Contribution (+/-): 0.1724 % / 0.9625 %
||T1||/||T2|| : 9.3334
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 2 | 19 | | 0.987009 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 1 4 2 1 | 7 11 | (-) 347 | -0.021811 |
| 5 1 1 3 | 3 5 2 1 | 9 12 | (-) 383 | 0.035528 |
| 7 1 3 3 | 2 3 1 1 | 23 10 | (-) 329 | 0.035319 |
| 1 1 5 3 | 3 5 1 1 | 27 12 | (-) 401 | -0.021547 |
| 8 5 2 5 | 1 4 1 2 | 10 29 | (-) 1362 | 0.032041 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9893
Printed all single excitations greater than 0.198862
Printed all double excitations greater than 0.021307
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 30.6400 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3973 %
Double Excitation Contribution (+/-): 0.2886 % / 1.3141 %
||T1||/||T2|| : 7.8355
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 | 11 | | 0.983389 |
+-----------------------------------------------------------------------------+
| 1 4 5 2 | 4 1 1 1 | 28 7 | (-) 232 | -0.028972 |
| 5 1 3 1 | 2 1 1 3 | 12 11 | (-) 1004 | 0.038089 |
| 7 2 1 2 | 1 2 1 1 | 1 17 | (+) 1113 | -0.025440 |
| 7 2 1 2 | 1 2 1 1 | 1 17 | (-) 1113 | 0.042526 |
| 7 2 1 2 | 3 2 2 1 | 6 17 | (-) 1118 | -0.026757 |
| 7 2 1 2 | 2 2 3 1 | 8 17 | (-) 1120 | -0.032020 |
| 5 2 3 2 | 6 2 1 1 | 16 17 | (-) 1128 | -0.035764 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9873
Printed all single excitations greater than 0.198391
Printed all double excitations greater than 0.025320
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= 1.126000
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.575923 15.671672
2 0.879469 23.931580
3 1.125998 30.639971
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 -106.599805490351201
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.6717 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9994 %
Double Excitation Contribution (+/-): 0.2005 % / 0.8001 %
||T1||/||T2|| : 9.9468
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 3 | 7 | | 0.977691 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 4 3 1 | 18 11 | (-) 358 | -0.023367 |
| 1 1 5 3 | 5 3 2 1 | 34 10 | (+) 340 | 0.021034 |
| 1 1 5 3 | 5 3 2 1 | 34 10 | (-) 340 | 0.038061 |
| 5 7 1 5 | 4 1 1 1 | 4 13 | (-) 412 | -0.020606 |
| 5 7 1 5 | 6 2 2 2 | 12 17 | (-) 556 | -0.026028 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9795
Printed all single excitations greater than 0.198997
Printed all double excitations greater than 0.020006
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.9316 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8651 %
Double Excitation Contribution (+/-): 0.1724 % / 0.9625 %
||T1||/||T2|| : 9.3334
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 2 | 19 | | 0.987010 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 1 4 2 1 | 7 11 | (-) 347 | -0.021811 |
| 5 1 1 3 | 3 5 2 1 | 9 12 | (-) 383 | 0.035528 |
| 7 1 3 3 | 2 3 1 1 | 23 10 | (-) 329 | 0.035319 |
| 1 1 5 3 | 3 5 1 1 | 27 12 | (-) 401 | -0.021547 |
| 8 5 2 5 | 1 4 1 2 | 10 29 | (-) 1362 | 0.032041 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9893
Printed all single excitations greater than 0.198862
Printed all double excitations greater than 0.021307
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 30.6400 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3973 %
Double Excitation Contribution (+/-): 0.2886 % / 1.3141 %
||T1||/||T2|| : 7.8355
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 | 11 | | 0.983389 |
+-----------------------------------------------------------------------------+
| 1 4 5 2 | 4 1 1 1 | 28 7 | (-) 232 | -0.028972 |
| 5 1 3 1 | 2 1 1 3 | 12 11 | (-) 1004 | 0.038089 |
| 7 2 1 2 | 1 2 1 1 | 1 17 | (+) 1113 | -0.025440 |
| 7 2 1 2 | 1 2 1 1 | 1 17 | (-) 1113 | 0.042526 |
| 7 2 1 2 | 3 2 2 1 | 6 17 | (-) 1118 | -0.026757 |
| 7 2 1 2 | 2 2 3 1 | 8 17 | (-) 1120 | -0.032020 |
| 5 2 3 2 | 6 2 1 1 | 16 17 | (-) 1128 | -0.035764 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9873
Printed all single excitations greater than 0.198391
Printed all double excitations greater than 0.025320
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= 0.879469
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.575884 15.670590
2 0.879467 23.931519
Converged root to diff. 0.000002 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 2 -106.846336598509325
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.6706 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0079 %
Double Excitation Contribution (+/-): 0.1988 % / 0.7933 %
||T1||/||T2|| : 9.9897
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 3 | 7 | | 0.977754 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 4 3 1 | 18 11 | (-) 358 | -0.023317 |
| 1 1 5 3 | 5 3 2 1 | 34 10 | (+) 340 | 0.020876 |
| 1 1 5 3 | 5 3 2 1 | 34 10 | (-) 340 | 0.037810 |
| 5 7 1 5 | 4 1 1 1 | 4 13 | (-) 412 | -0.020568 |
| 5 7 1 5 | 6 2 2 2 | 12 17 | (-) 556 | -0.025903 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9795
Printed all single excitations greater than 0.199005
Printed all double excitations greater than 0.019921
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.9315 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8746 %
Double Excitation Contribution (+/-): 0.1708 % / 0.9546 %
||T1||/||T2|| : 9.3731
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 2 | 19 | | 0.987067 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 1 4 2 1 | 7 11 | (-) 347 | -0.021764 |
| 5 1 1 3 | 3 5 2 1 | 9 12 | (-) 383 | 0.035313 |
| 7 1 3 3 | 2 3 1 1 | 23 10 | (-) 329 | 0.035086 |
| 1 1 5 3 | 3 5 1 1 | 27 12 | (-) 401 | -0.021508 |
| 8 5 2 5 | 1 4 1 2 | 10 29 | (-) 1362 | 0.031894 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9893
Printed all single excitations greater than 0.198871
Printed all double excitations greater than 0.021217
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.575884
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.575854 15.669785
Converged root to diff. 0.000030 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 1 -107.149949735279321
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.6698 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0169 %
Double Excitation Contribution (+/-): 0.1969 % / 0.7861 %
||T1||/||T2|| : 10.0361
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 3 | 7 | | 0.977821 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 4 3 1 | 18 11 | (-) 358 | -0.023257 |
| 1 1 5 3 | 5 3 2 1 | 34 10 | (+) 340 | 0.020703 |
| 1 1 5 3 | 5 3 2 1 | 34 10 | (-) 340 | 0.037534 |
| 5 7 1 5 | 4 1 1 1 | 4 13 | (-) 412 | -0.020527 |
| 5 7 1 5 | 6 2 2 2 | 12 17 | (-) 556 | -0.025775 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9796
Printed all single excitations greater than 0.199015
Printed all double excitations greater than 0.019830
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1378
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= 1.397358
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8562424427 23.2995420857
2 0.8574896979 23.3334816254
3 1.3116102294 35.6907298859
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -106.869561314195565
@@ 8 2 -106.868314059024357
@@ 8 3 -106.414193527514001
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.2995 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5507 %
Double Excitation Contribution : 2.4493 %
||T1||/||T2|| : 6.3109
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 | 7 | | 0.688279 |
| 7 2 | 1 1 | 4 | | -0.688279 |
+-----------------------------------------------------------------------------+
| 7 1 2 1 | 2 5 1 2 | 5 10 | 1130 | 0.031331 |
| 4 1 5 1 | 1 5 1 2 | 10 10 | 1135 | -0.033814 |
| 7 3 2 3 | 3 2 1 1 | 6 19 | 1230 | 0.033814 |
| 4 3 5 3 | 1 1 1 1 | 10 18 | 1223 | -0.031331 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9756
Printed all single excitations greater than 0.197535
Printed all double excitations greater than 0.031301
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.3335 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9284 %
Double Excitation Contribution : 4.0716 %
||T1||/||T2|| : 4.8539
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 | 7 | | 0.684557 |
| 7 2 | 1 1 | 4 | | 0.684557 |
+-----------------------------------------------------------------------------+
| 6 4 1 2 | 1 1 2 1 | 4 7 | 430 | 0.081183 |
| 7 1 1 2 | 1 1 2 1 | 4 7 | 790 | 0.081183 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9749
Printed all single excitations greater than 0.195886
Printed all double excitations greater than 0.040356
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 35.6907 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0141 %
Double Excitation Contribution : 99.9859 %
||T1||/||T2|| : 0.0119
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 | 7 | | 0.006812 |
| 6 3 | 2 1 | 8 | | 0.004900 |
| 7 2 | 1 1 | 4 | | -0.006812 |
| 7 2 | 2 1 | 5 | | -0.004900 |
+-----------------------------------------------------------------------------+
| 5 3 2 1 | 4 2 1 3 | 13 6 | 419 | 0.200038 |
| 6 4 1 2 | 1 1 2 1 | 4 7 | 430 | 0.633075 |
| 5 2 3 1 | 3 2 1 3 | 13 6 | 779 | -0.200038 |
| 7 1 1 2 | 1 1 2 1 | 4 7 | 790 | -0.633075 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9390
Printed all single excitations greater than 0.002373
Printed all double excitations greater than 0.199986
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= 1.311610
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.856255 23.299882
2 0.857571 23.335683
3 1.313713 35.747959
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= 1.313713
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.856255 23.299887
2 0.857569 23.335644
3 1.313666 35.746668
Converged root to diff. 0.000047 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 3 -106.412137855450311
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.2999 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5578 %
Double Excitation Contribution : 2.4422 %
||T1||/||T2|| : 6.3204
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 | 7 | | 0.688308 |
| 7 2 | 1 1 | 4 | | -0.688308 |
+-----------------------------------------------------------------------------+
| 4 1 5 1 | 1 5 1 2 | 10 10 | 1135 | -0.033721 |
| 7 3 2 3 | 3 2 1 1 | 6 19 | 1230 | 0.033721 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9746
Printed all single excitations greater than 0.197543
Printed all double excitations greater than 0.031255
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.3356 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9519 %
Double Excitation Contribution : 4.0481 %
||T1||/||T2|| : 4.8686
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 | 7 | | 0.684641 |
| 7 2 | 1 1 | 4 | | 0.684641 |
+-----------------------------------------------------------------------------+
| 6 4 1 2 | 1 1 2 1 | 4 7 | 430 | 0.080718 |
| 7 1 1 2 | 1 1 2 1 | 4 7 | 790 | 0.080718 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9749
Printed all single excitations greater than 0.195910
Printed all double excitations greater than 0.040240
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 35.7467 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0141 %
Double Excitation Contribution : 99.9859 %
||T1||/||T2|| : 0.0119
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 | 7 | | 0.006661 |
| 6 3 | 2 1 | 8 | | 0.005127 |
| 7 2 | 1 1 | 4 | | -0.006661 |
| 7 2 | 2 1 | 5 | | -0.005127 |
+-----------------------------------------------------------------------------+
| 5 3 2 1 | 4 2 1 3 | 13 6 | 419 | 0.201284 |
| 6 4 1 2 | 1 1 2 1 | 4 7 | 430 | 0.632173 |
| 5 2 3 1 | 3 2 1 3 | 13 6 | 779 | -0.201284 |
| 7 1 1 2 | 1 1 2 1 | 4 7 | 790 | -0.632173 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9383
Printed all single excitations greater than 0.002378
Printed all double excitations greater than 0.199986
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.857569
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.856342 23.302245
2 0.857937 23.345661
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.857937
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.856342 23.302245
2 0.857937 23.345656
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 -106.867866662824397
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.3022 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5904 %
Double Excitation Contribution : 2.4096 %
||T1||/||T2|| : 6.3640
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 | 7 | | 0.688433 |
| 7 2 | 1 1 | 4 | | -0.688433 |
+-----------------------------------------------------------------------------+
| 4 1 5 1 | 1 5 1 2 | 10 10 | 1135 | -0.033302 |
| 7 3 2 3 | 3 2 1 1 | 6 19 | 1230 | 0.033302 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9747
Printed all single excitations greater than 0.197576
Printed all double excitations greater than 0.031046
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.3457 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0538 %
Double Excitation Contribution : 3.9462 %
||T1||/||T2|| : 4.9337
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 | 7 | | 0.685016 |
| 7 2 | 1 1 | 4 | | 0.685016 |
+-----------------------------------------------------------------------------+
| 6 4 1 2 | 1 1 2 1 | 4 7 | 430 | 0.078695 |
| 7 1 1 2 | 1 1 2 1 | 4 7 | 790 | 0.078695 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9751
Printed all single excitations greater than 0.196014
Printed all double excitations greater than 0.039730
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.856342
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.856342 23.302245
Converged root to diff. -0.000000 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 1 -106.869461980665832
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.3022 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5904 %
Double Excitation Contribution : 2.4096 %
||T1||/||T2|| : 6.3640
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 | 7 | | 0.688433 |
| 7 2 | 1 1 | 4 | | -0.688433 |
+-----------------------------------------------------------------------------+
| 4 1 5 1 | 1 5 1 2 | 10 10 | 1135 | -0.033302 |
| 7 3 2 3 | 3 2 1 1 | 6 19 | 1230 | 0.033302 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9747
Printed all single excitations greater than 0.197576
Printed all double excitations greater than 0.031046
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2745
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= 1.232013
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8222548549 22.3746927756
2 0.8482615533 23.0823710375
3 1.1599146105 31.5628821177
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -106.903548902000239
@@ 8 2 -106.877542203609849
@@ 8 3 -106.565889146392465
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.3747 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3258 %
Double Excitation Contribution (+/-): 0.1394 % / 0.5348 %
||T1||/||T2|| : 12.1373
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 | 7 | | 0.689804 |
| 7 2 | 1 1 | 4 | | 0.689804 |
+-----------------------------------------------------------------------------+
| 1 3 5 2 | 4 2 1 1 | 28 5 | (+) 164 | -0.005209 |
| 1 3 5 2 | 2 2 2 1 | 31 5 | (-) 167 | -0.003875 |
| 1 3 5 2 | 4 2 2 1 | 33 5 | (-) 169 | -0.005264 |
| 5 2 1 3 | 6 1 1 1 | 6 6 | (-) 176 | 0.004052 |
| 5 2 1 3 | 2 1 2 1 | 8 6 | (-) 178 | 0.005159 |
| 5 2 1 3 | 1 2 1 1 | 1 7 | (-) 205 | 0.004052 |
| 6 2 2 3 | 3 1 1 1 | 21 6 | (+) 191 | -0.005209 |
| 7 2 3 3 | 2 1 1 1 | 23 6 | (+) 193 | -0.009443 |
| 7 2 3 3 | 3 1 1 1 | 24 6 | (-) 194 | -0.005264 |
| 1 2 5 3 | 2 1 1 1 | 26 6 | (-) 196 | -0.003875 |
| 1 2 5 3 | 3 1 2 1 | 32 6 | (+) 202 | -0.004388 |
| 1 2 5 3 | 4 1 2 1 | 33 6 | (+) 203 | 0.003651 |
| 1 2 5 3 | 4 1 2 1 | 33 6 | (-) 203 | 0.005159 |
| 5 8 1 5 | 3 1 1 2 | 3 9 | (-) 275 | 0.004618 |
| 5 8 1 5 | 5 1 1 2 | 5 9 | (-) 277 | 0.004618 |
| 1 8 5 5 | 3 1 1 1 | 27 8 | (-) 265 | 0.004458 |
| 1 8 5 5 | 5 1 1 1 | 29 8 | (-) 267 | 0.004458 |
| 6 3 1 1 | 1 2 1 2 | 1 4 | (-) 367 | -0.011898 |
| 6 3 1 1 | 1 2 2 2 | 4 4 | (-) 370 | -0.007805 |
| 5 3 2 1 | 1 2 1 2 | 10 4 | (-) 376 | -0.007175 |
| 5 3 2 1 | 2 2 1 2 | 11 4 | (-) 377 | 0.006952 |
| 5 3 2 1 | 2 2 1 3 | 11 6 | (+) 417 | 0.003812 |
| 5 3 2 1 | 3 2 1 3 | 12 6 | (+) 418 | -0.003447 |
| 5 3 2 1 | 5 2 1 3 | 14 6 | (-) 420 | -0.004070 |
| 5 3 2 1 | 6 2 1 3 | 15 6 | (-) 421 | -0.007601 |
| 8 3 3 1 | 1 2 1 3 | 16 6 | (-) 422 | 0.003949 |
| 2 3 5 1 | 1 1 1 2 | 17 3 | (-) 363 | -0.005013 |
| 2 3 5 1 | 2 1 1 2 | 18 3 | (-) 364 | 0.004428 |
| 2 3 5 1 | 1 1 2 2 | 19 3 | (-) 365 | 0.005084 |
| 2 3 5 1 | 2 1 2 2 | 20 3 | (-) 366 | -0.004175 |
| 2 3 5 1 | 1 2 2 2 | 19 4 | (-) 385 | 0.003731 |
| 6 4 1 2 | 2 1 2 1 | 5 7 | (-) 431 | 0.004677 |
| 6 1 1 3 | 2 1 1 1 | 2 8 | (-) 448 | -0.004778 |
| 6 1 1 3 | 2 3 2 1 | 5 10 | (-) 491 | -0.003318 |
| 6 1 1 3 | 1 4 2 1 | 4 11 | (+) 510 | 0.003348 |
| 6 1 1 3 | 2 4 3 1 | 8 11 | (-) 514 | -0.005191 |
| 6 1 1 3 | 3 5 1 1 | 3 12 | (-) 529 | 0.003664 |
| 5 1 2 3 | 3 2 1 1 | 12 9 | (-) 478 | 0.003788 |
| 5 1 2 3 | 5 4 1 1 | 14 11 | (+) 520 | 0.004394 |
| 5 1 2 3 | 5 4 1 1 | 14 11 | (-) 520 | -0.006314 |
| 2 1 5 3 | 2 2 1 1 | 18 9 | (+) 484 | -0.009474 |
| 2 1 5 3 | 2 2 1 1 | 18 9 | (-) 484 | 0.008839 |
| 2 1 5 3 | 1 2 2 1 | 19 9 | (+) 485 | -0.003989 |
| 2 1 5 3 | 1 2 2 1 | 19 9 | (-) 485 | -0.005589 |
| 2 1 5 3 | 1 3 1 1 | 17 10 | (+) 503 | 0.004175 |
| 6 7 1 5 | 3 3 2 1 | 6 15 | (-) 592 | 0.008914 |
| 6 7 1 5 | 1 3 3 1 | 7 15 | (-) 593 | -0.003524 |
| 5 7 2 5 | 2 3 1 2 | 11 18 | (+) 657 | -0.003356 |
| 2 7 5 5 | 2 3 1 2 | 18 18 | (-) 664 | 0.005265 |
| 7 2 1 1 | 3 2 1 2 | 3 4 | (-) 729 | 0.007805 |
| 7 2 1 1 | 3 2 2 2 | 6 4 | (-) 732 | -0.011898 |
| 7 2 1 1 | 1 1 2 3 | 4 5 | (-) 750 | 0.003731 |
| 8 2 2 1 | 1 2 1 2 | 10 4 | (-) 736 | -0.007175 |
| 5 2 3 1 | 1 2 1 2 | 11 4 | (-) 737 | 0.006952 |
| 5 2 3 1 | 1 2 1 3 | 11 6 | (+) 777 | 0.003812 |
| 5 2 3 1 | 2 2 1 3 | 12 6 | (+) 778 | -0.003447 |
| 5 2 3 1 | 4 2 1 3 | 14 6 | (-) 780 | -0.004070 |
| 5 2 3 1 | 5 2 1 3 | 15 6 | (-) 781 | 0.003949 |
| 3 2 5 1 | 1 1 1 2 | 17 3 | (-) 723 | -0.005013 |
| 3 2 5 1 | 2 1 1 2 | 18 3 | (-) 724 | 0.004428 |
| 3 2 5 1 | 1 1 2 2 | 19 3 | (-) 725 | 0.005084 |
| 3 2 5 1 | 2 1 2 2 | 20 3 | (-) 726 | -0.004175 |
| 3 2 5 1 | 2 2 2 3 | 20 6 | (-) 786 | -0.007601 |
| 7 1 1 2 | 2 1 2 1 | 5 7 | (-) 791 | 0.004677 |
| 7 1 1 2 | 2 2 1 1 | 2 8 | (-) 808 | -0.004778 |
| 7 1 1 2 | 3 4 3 1 | 9 10 | (-) 855 | -0.003788 |
| 7 1 1 2 | 3 5 1 1 | 3 11 | (-) 869 | -0.003318 |
| 5 1 3 2 | 6 4 1 1 | 16 10 | (+) 862 | -0.009474 |
| 5 1 3 2 | 6 4 1 1 | 16 10 | (-) 862 | 0.008839 |
| 5 1 3 2 | 5 5 1 1 | 15 11 | (+) 881 | 0.004175 |
| 3 1 5 2 | 2 3 1 1 | 18 9 | (-) 844 | 0.008914 |
| 3 1 5 2 | 1 3 2 1 | 19 9 | (-) 845 | -0.003524 |
| 3 1 5 2 | 1 4 1 1 | 17 10 | (+) 863 | -0.003989 |
| 3 1 5 2 | 1 4 1 1 | 17 10 | (-) 863 | -0.005589 |
| 7 4 1 3 | 2 1 1 1 | 2 12 | (+) 888 | 0.003348 |
| 7 4 1 3 | 2 1 2 1 | 5 12 | (-) 891 | 0.005191 |
| 5 4 3 3 | 2 1 1 1 | 12 12 | (+) 898 | 0.004394 |
| 5 4 3 3 | 2 1 1 1 | 12 12 | (-) 898 | -0.006314 |
| 7 6 1 5 | 3 1 2 1 | 6 13 | (-) 912 | -0.003664 |
| 8 6 2 5 | 1 3 1 2 | 10 18 | (+) 1016 | -0.003356 |
| 3 6 5 5 | 2 3 1 2 | 18 18 | (-) 1024 | 0.005265 |
| 8 1 1 1 | 1 5 1 2 | 1 10 | (-) 1126 | 0.004374 |
| 8 1 1 1 | 1 5 2 2 | 2 10 | (+) 1127 | 0.004713 |
| 8 1 1 1 | 1 5 2 2 | 2 10 | (-) 1127 | 0.007182 |
| 8 1 1 1 | 1 5 3 2 | 3 10 | (+) 1128 | -0.003627 |
| 8 1 1 1 | 1 1 1 3 | 1 11 | (-) 1137 | -0.012661 |
| 8 1 1 1 | 1 1 2 3 | 2 11 | (-) 1138 | 0.003979 |
| 8 1 1 1 | 1 2 1 3 | 1 12 | (-) 1148 | 0.006504 |
| 8 1 1 1 | 1 3 3 3 | 3 13 | (+) 1161 | -0.004080 |
| 8 1 1 1 | 1 3 3 3 | 3 13 | (-) 1161 | 0.004458 |
| 7 1 2 1 | 2 5 1 2 | 5 10 | (+) 1130 | -0.009618 |
| 7 1 2 1 | 2 5 1 2 | 5 10 | (-) 1130 | 0.015030 |
| 7 1 2 1 | 3 5 1 2 | 6 10 | (+) 1131 | -0.003402 |
| 7 1 2 1 | 3 5 1 2 | 6 10 | (-) 1131 | 0.003802 |
| 7 1 2 1 | 1 3 1 3 | 4 13 | (+) 1162 | -0.004500 |
| 7 1 2 1 | 1 3 1 3 | 4 13 | (-) 1162 | 0.007184 |
| 6 1 3 1 | 1 5 1 2 | 7 10 | (-) 1132 | 0.005215 |
| 6 1 3 1 | 2 5 1 2 | 8 10 | (+) 1133 | 0.003632 |
| 6 1 3 1 | 2 5 1 2 | 8 10 | (-) 1133 | -0.004790 |
| 6 1 3 1 | 3 1 1 3 | 9 11 | (-) 1145 | -0.012983 |
| 6 1 3 1 | 2 3 1 3 | 8 13 | (-) 1166 | -0.003514 |
| 6 1 3 1 | 1 4 1 3 | 7 14 | (-) 1176 | -0.006561 |
| 6 1 3 1 | 2 4 1 3 | 8 14 | (-) 1177 | 0.005334 |
| 4 1 5 1 | 1 4 2 2 | 11 9 | (+) 1125 | 0.004797 |
| 4 1 5 1 | 1 5 1 2 | 10 10 | (-) 1135 | -0.016139 |
| 4 1 5 1 | 1 5 2 2 | 11 10 | (-) 1136 | 0.005633 |
| 4 1 5 1 | 1 1 1 3 | 10 11 | (-) 1146 | 0.004850 |
| 4 1 5 1 | 1 1 2 3 | 11 11 | (-) 1147 | 0.005908 |
| 4 1 5 1 | 1 3 1 3 | 10 13 | (-) 1168 | -0.006912 |
| 8 3 1 3 | 1 2 1 1 | 1 19 | (-) 1225 | -0.005215 |
| 8 3 1 3 | 1 2 2 1 | 2 19 | (+) 1226 | 0.003632 |
| 8 3 1 3 | 1 2 2 1 | 2 19 | (-) 1226 | -0.004790 |
| 7 3 2 3 | 2 1 1 1 | 5 18 | (+) 1218 | 0.004797 |
| 7 3 2 3 | 3 1 1 1 | 6 18 | (-) 1219 | 0.004374 |
| 7 3 2 3 | 1 2 1 1 | 4 19 | (+) 1228 | 0.009443 |
| 7 3 2 3 | 1 2 1 1 | 4 19 | (-) 1228 | -0.012661 |
| 7 3 2 3 | 2 2 1 1 | 5 19 | (-) 1229 | 0.003979 |
| 7 3 2 3 | 3 2 1 1 | 6 19 | (-) 1230 | -0.016139 |
| 6 3 3 3 | 1 1 1 1 | 7 18 | (+) 1220 | -0.004713 |
| 6 3 3 3 | 1 1 1 1 | 7 18 | (-) 1220 | -0.007182 |
| 6 3 3 3 | 2 1 1 1 | 8 18 | (+) 1221 | -0.003627 |
| 6 3 3 3 | 1 2 1 1 | 7 19 | (-) 1231 | 0.005633 |
| 4 3 5 3 | 1 1 1 1 | 10 18 | (+) 1223 | -0.009618 |
| 4 3 5 3 | 1 1 1 1 | 10 18 | (-) 1223 | 0.015030 |
| 4 3 5 3 | 1 1 2 1 | 11 18 | (+) 1224 | -0.003402 |
| 4 3 5 3 | 1 1 2 1 | 11 18 | (-) 1224 | 0.003802 |
| 8 5 1 5 | 1 1 3 1 | 3 20 | (-) 1238 | -0.012983 |
| 8 5 1 5 | 1 3 2 1 | 2 22 | (+) 1259 | 0.004388 |
| 8 5 1 5 | 1 3 2 1 | 2 22 | (-) 1259 | -0.006912 |
| 8 5 1 5 | 1 3 3 1 | 3 22 | (+) 1260 | -0.003651 |
| 8 5 1 5 | 1 4 1 1 | 1 23 | (-) 1269 | -0.006561 |
| 8 5 1 5 | 1 4 2 1 | 2 23 | (-) 1270 | 0.005334 |
| 7 5 2 5 | 1 1 1 1 | 4 20 | (-) 1239 | 0.004850 |
| 7 5 2 5 | 2 1 1 1 | 5 20 | (-) 1240 | 0.005908 |
| 7 5 2 5 | 3 1 1 1 | 6 20 | (-) 1241 | -0.006504 |
| 7 5 2 5 | 1 3 1 1 | 4 22 | (-) 1261 | -0.003514 |
| 6 5 3 5 | 2 2 1 1 | 8 21 | (+) 1254 | -0.004080 |
| 6 5 3 5 | 2 2 1 1 | 8 21 | (-) 1254 | 0.004458 |
| 6 5 3 5 | 3 2 1 1 | 9 21 | (+) 1255 | -0.004500 |
| 6 5 3 5 | 3 2 1 1 | 9 21 | (-) 1255 | 0.007184 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9785
Printed all single excitations greater than 0.199325
Printed all double excitations greater than 0.003284
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.0824 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7689 %
Double Excitation Contribution (+/-): 0.1773 % / 1.0538 %
||T1||/||T2|| : 8.9570
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 | 7 | | -0.691993 |
| 7 2 | 1 1 | 4 | | 0.691993 |
+-----------------------------------------------------------------------------+
| 6 4 1 2 | 1 1 2 1 | 4 7 | (-) 430 | 0.042427 |
| 7 1 1 2 | 1 1 2 1 | 4 7 | (-) 790 | -0.042427 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9805
Printed all single excitations greater than 0.198765
Printed all double excitations greater than 0.022191
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 31.5629 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.6860 %
Double Excitation Contribution (+/-): 0.5893 % / 97.7248 %
||T1||/||T2|| : 0.1310
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 5 | 1 2 | 11 | | 0.103344 |
| 8 1 | 1 3 | 3 | | -0.078154 |
+-----------------------------------------------------------------------------+
| 6 4 1 2 | 1 1 2 1 | 4 7 | (-) 430 | -0.673362 |
| 7 1 1 2 | 1 1 2 1 | 4 7 | (-) 790 | -0.673362 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9611
Printed all single excitations greater than 0.025969
Printed all double excitations greater than 0.198307
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= 1.159915
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.822256 22.374713
2 0.848329 23.084220
3 1.161270 31.599767
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= 1.161270
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.822256 22.374732
2 0.848330 23.084225
3 1.161246 31.599104
Converged root to diff. 0.000024 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 3 -106.564558032600928
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.3747 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3273 %
Double Excitation Contribution (+/-): 0.1390 % / 0.5337 %
||T1||/||T2|| : 12.1515
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 | 7 | | 0.689815 |
| 7 2 | 1 1 | 4 | | 0.689815 |
+-----------------------------------------------------------------------------+
| 1 3 5 2 | 4 2 1 1 | 28 5 | (+) 164 | -0.005206 |
| 1 3 5 2 | 2 2 2 1 | 31 5 | (-) 167 | -0.003874 |
| 1 3 5 2 | 4 2 2 1 | 33 5 | (-) 169 | -0.005262 |
| 5 2 1 3 | 6 1 1 1 | 6 6 | (-) 176 | 0.004052 |
| 5 2 1 3 | 2 1 2 1 | 8 6 | (-) 178 | 0.005158 |
| 5 2 1 3 | 1 2 1 1 | 1 7 | (-) 205 | 0.004052 |
| 6 2 2 3 | 3 1 1 1 | 21 6 | (+) 191 | -0.005206 |
| 7 2 3 3 | 2 1 1 1 | 23 6 | (+) 193 | -0.009420 |
| 7 2 3 3 | 3 1 1 1 | 24 6 | (-) 194 | -0.005262 |
| 1 2 5 3 | 2 1 1 1 | 26 6 | (-) 196 | -0.003874 |
| 1 2 5 3 | 3 1 2 1 | 32 6 | (+) 202 | -0.004379 |
| 1 2 5 3 | 4 1 2 1 | 33 6 | (+) 203 | 0.003651 |
| 1 2 5 3 | 4 1 2 1 | 33 6 | (-) 203 | 0.005158 |
| 5 8 1 5 | 3 1 1 2 | 3 9 | (-) 275 | 0.004618 |
| 5 8 1 5 | 5 1 1 2 | 5 9 | (-) 277 | 0.004618 |
| 1 8 5 5 | 3 1 1 1 | 27 8 | (-) 265 | 0.004454 |
| 1 8 5 5 | 5 1 1 1 | 29 8 | (-) 267 | 0.004454 |
| 6 3 1 1 | 1 2 1 2 | 1 4 | (-) 367 | -0.011892 |
| 6 3 1 1 | 1 2 2 2 | 4 4 | (-) 370 | -0.007800 |
| 5 3 2 1 | 1 2 1 2 | 10 4 | (-) 376 | -0.007165 |
| 5 3 2 1 | 2 2 1 2 | 11 4 | (-) 377 | 0.006949 |
| 5 3 2 1 | 2 2 1 3 | 11 6 | (+) 417 | 0.003807 |
| 5 3 2 1 | 3 2 1 3 | 12 6 | (+) 418 | -0.003446 |
| 5 3 2 1 | 5 2 1 3 | 14 6 | (-) 420 | -0.004070 |
| 5 3 2 1 | 6 2 1 3 | 15 6 | (-) 421 | -0.007598 |
| 8 3 3 1 | 1 2 1 3 | 16 6 | (-) 422 | 0.003945 |
| 2 3 5 1 | 1 1 1 2 | 17 3 | (-) 363 | -0.005008 |
| 2 3 5 1 | 2 1 1 2 | 18 3 | (-) 364 | 0.004426 |
| 2 3 5 1 | 1 1 2 2 | 19 3 | (-) 365 | 0.005075 |
| 2 3 5 1 | 2 1 2 2 | 20 3 | (-) 366 | -0.004175 |
| 2 3 5 1 | 1 2 2 2 | 19 4 | (-) 385 | 0.003730 |
| 6 4 1 2 | 2 1 2 1 | 5 7 | (-) 431 | 0.004670 |
| 6 1 1 3 | 2 1 1 1 | 2 8 | (-) 448 | -0.004771 |
| 6 1 1 3 | 2 3 2 1 | 5 10 | (-) 491 | -0.003316 |
| 6 1 1 3 | 1 4 2 1 | 4 11 | (+) 510 | 0.003348 |
| 6 1 1 3 | 2 4 3 1 | 8 11 | (-) 514 | -0.005190 |
| 6 1 1 3 | 3 5 1 1 | 3 12 | (-) 529 | 0.003663 |
| 5 1 2 3 | 3 2 1 1 | 12 9 | (-) 478 | 0.003785 |
| 5 1 2 3 | 5 4 1 1 | 14 11 | (+) 520 | 0.004393 |
| 5 1 2 3 | 5 4 1 1 | 14 11 | (-) 520 | -0.006312 |
| 2 1 5 3 | 2 2 1 1 | 18 9 | (+) 484 | -0.009448 |
| 2 1 5 3 | 2 2 1 1 | 18 9 | (-) 484 | 0.008825 |
| 2 1 5 3 | 1 2 2 1 | 19 9 | (+) 485 | -0.003981 |
| 2 1 5 3 | 1 2 2 1 | 19 9 | (-) 485 | -0.005586 |
| 2 1 5 3 | 1 3 1 1 | 17 10 | (+) 503 | 0.004174 |
| 6 7 1 5 | 3 3 2 1 | 6 15 | (-) 592 | 0.008911 |
| 6 7 1 5 | 1 3 3 1 | 7 15 | (-) 593 | -0.003524 |
| 5 7 2 5 | 2 3 1 2 | 11 18 | (+) 657 | -0.003356 |
| 2 7 5 5 | 2 3 1 2 | 18 18 | (-) 664 | 0.005265 |
| 7 2 1 1 | 3 2 1 2 | 3 4 | (-) 729 | 0.007800 |
| 7 2 1 1 | 3 2 2 2 | 6 4 | (-) 732 | -0.011892 |
| 7 2 1 1 | 1 1 2 3 | 4 5 | (-) 750 | 0.003730 |
| 8 2 2 1 | 1 2 1 2 | 10 4 | (-) 736 | -0.007165 |
| 5 2 3 1 | 1 2 1 2 | 11 4 | (-) 737 | 0.006949 |
| 5 2 3 1 | 1 2 1 3 | 11 6 | (+) 777 | 0.003807 |
| 5 2 3 1 | 2 2 1 3 | 12 6 | (+) 778 | -0.003446 |
| 5 2 3 1 | 4 2 1 3 | 14 6 | (-) 780 | -0.004070 |
| 5 2 3 1 | 5 2 1 3 | 15 6 | (-) 781 | 0.003945 |
| 3 2 5 1 | 1 1 1 2 | 17 3 | (-) 723 | -0.005008 |
| 3 2 5 1 | 2 1 1 2 | 18 3 | (-) 724 | 0.004426 |
| 3 2 5 1 | 1 1 2 2 | 19 3 | (-) 725 | 0.005075 |
| 3 2 5 1 | 2 1 2 2 | 20 3 | (-) 726 | -0.004175 |
| 3 2 5 1 | 2 2 2 3 | 20 6 | (-) 786 | -0.007598 |
| 7 1 1 2 | 2 1 2 1 | 5 7 | (-) 791 | 0.004670 |
| 7 1 1 2 | 2 2 1 1 | 2 8 | (-) 808 | -0.004771 |
| 7 1 1 2 | 3 4 3 1 | 9 10 | (-) 855 | -0.003785 |
| 7 1 1 2 | 3 5 1 1 | 3 11 | (-) 869 | -0.003316 |
| 5 1 3 2 | 6 4 1 1 | 16 10 | (+) 862 | -0.009448 |
| 5 1 3 2 | 6 4 1 1 | 16 10 | (-) 862 | 0.008825 |
| 5 1 3 2 | 5 5 1 1 | 15 11 | (+) 881 | 0.004174 |
| 3 1 5 2 | 2 3 1 1 | 18 9 | (-) 844 | 0.008911 |
| 3 1 5 2 | 1 3 2 1 | 19 9 | (-) 845 | -0.003524 |
| 3 1 5 2 | 1 4 1 1 | 17 10 | (+) 863 | -0.003981 |
| 3 1 5 2 | 1 4 1 1 | 17 10 | (-) 863 | -0.005586 |
| 7 4 1 3 | 2 1 1 1 | 2 12 | (+) 888 | 0.003348 |
| 7 4 1 3 | 2 1 2 1 | 5 12 | (-) 891 | 0.005190 |
| 5 4 3 3 | 2 1 1 1 | 12 12 | (+) 898 | 0.004393 |
| 5 4 3 3 | 2 1 1 1 | 12 12 | (-) 898 | -0.006312 |
| 7 6 1 5 | 3 1 2 1 | 6 13 | (-) 912 | -0.003663 |
| 8 6 2 5 | 1 3 1 2 | 10 18 | (+) 1016 | -0.003356 |
| 3 6 5 5 | 2 3 1 2 | 18 18 | (-) 1024 | 0.005265 |
| 8 1 1 1 | 1 5 1 2 | 1 10 | (-) 1126 | 0.004370 |
| 8 1 1 1 | 1 5 2 2 | 2 10 | (+) 1127 | 0.004711 |
| 8 1 1 1 | 1 5 2 2 | 2 10 | (-) 1127 | 0.007178 |
| 8 1 1 1 | 1 5 3 2 | 3 10 | (+) 1128 | -0.003626 |
| 8 1 1 1 | 1 1 1 3 | 1 11 | (-) 1137 | -0.012633 |
| 8 1 1 1 | 1 1 2 3 | 2 11 | (-) 1138 | 0.003979 |
| 8 1 1 1 | 1 2 1 3 | 1 12 | (-) 1148 | 0.006502 |
| 8 1 1 1 | 1 3 3 3 | 3 13 | (+) 1161 | -0.004072 |
| 8 1 1 1 | 1 3 3 3 | 3 13 | (-) 1161 | 0.004449 |
| 7 1 2 1 | 2 5 1 2 | 5 10 | (+) 1130 | -0.009590 |
| 7 1 2 1 | 2 5 1 2 | 5 10 | (-) 1130 | 0.014997 |
| 7 1 2 1 | 3 5 1 2 | 6 10 | (+) 1131 | -0.003394 |
| 7 1 2 1 | 3 5 1 2 | 6 10 | (-) 1131 | 0.003796 |
| 7 1 2 1 | 1 3 1 3 | 4 13 | (+) 1162 | -0.004495 |
| 7 1 2 1 | 1 3 1 3 | 4 13 | (-) 1162 | 0.007178 |
| 6 1 3 1 | 1 5 1 2 | 7 10 | (-) 1132 | 0.005213 |
| 6 1 3 1 | 2 5 1 2 | 8 10 | (+) 1133 | 0.003632 |
| 6 1 3 1 | 2 5 1 2 | 8 10 | (-) 1133 | -0.004789 |
| 6 1 3 1 | 3 1 1 3 | 9 11 | (-) 1145 | -0.012957 |
| 6 1 3 1 | 2 3 1 3 | 8 13 | (-) 1166 | -0.003505 |
| 6 1 3 1 | 1 4 1 3 | 7 14 | (-) 1176 | -0.006551 |
| 6 1 3 1 | 2 4 1 3 | 8 14 | (-) 1177 | 0.005331 |
| 4 1 5 1 | 1 4 2 2 | 11 9 | (+) 1125 | 0.004785 |
| 4 1 5 1 | 1 5 1 2 | 10 10 | (-) 1135 | -0.016109 |
| 4 1 5 1 | 1 5 2 2 | 11 10 | (-) 1136 | 0.005632 |
| 4 1 5 1 | 1 1 1 3 | 10 11 | (-) 1146 | 0.004846 |
| 4 1 5 1 | 1 1 2 3 | 11 11 | (-) 1147 | 0.005906 |
| 4 1 5 1 | 1 3 1 3 | 10 13 | (-) 1168 | -0.006902 |
| 8 3 1 3 | 1 2 1 1 | 1 19 | (-) 1225 | -0.005213 |
| 8 3 1 3 | 1 2 2 1 | 2 19 | (+) 1226 | 0.003632 |
| 8 3 1 3 | 1 2 2 1 | 2 19 | (-) 1226 | -0.004789 |
| 7 3 2 3 | 2 1 1 1 | 5 18 | (+) 1218 | 0.004785 |
| 7 3 2 3 | 3 1 1 1 | 6 18 | (-) 1219 | 0.004370 |
| 7 3 2 3 | 1 2 1 1 | 4 19 | (+) 1228 | 0.009420 |
| 7 3 2 3 | 1 2 1 1 | 4 19 | (-) 1228 | -0.012633 |
| 7 3 2 3 | 2 2 1 1 | 5 19 | (-) 1229 | 0.003979 |
| 7 3 2 3 | 3 2 1 1 | 6 19 | (-) 1230 | -0.016109 |
| 6 3 3 3 | 1 1 1 1 | 7 18 | (+) 1220 | -0.004711 |
| 6 3 3 3 | 1 1 1 1 | 7 18 | (-) 1220 | -0.007178 |
| 6 3 3 3 | 2 1 1 1 | 8 18 | (+) 1221 | -0.003626 |
| 6 3 3 3 | 1 2 1 1 | 7 19 | (-) 1231 | 0.005632 |
| 4 3 5 3 | 1 1 1 1 | 10 18 | (+) 1223 | -0.009590 |
| 4 3 5 3 | 1 1 1 1 | 10 18 | (-) 1223 | 0.014997 |
| 4 3 5 3 | 1 1 2 1 | 11 18 | (+) 1224 | -0.003394 |
| 4 3 5 3 | 1 1 2 1 | 11 18 | (-) 1224 | 0.003796 |
| 8 5 1 5 | 1 1 3 1 | 3 20 | (-) 1238 | -0.012957 |
| 8 5 1 5 | 1 3 2 1 | 2 22 | (+) 1259 | 0.004379 |
| 8 5 1 5 | 1 3 2 1 | 2 22 | (-) 1259 | -0.006902 |
| 8 5 1 5 | 1 3 3 1 | 3 22 | (+) 1260 | -0.003651 |
| 8 5 1 5 | 1 4 1 1 | 1 23 | (-) 1269 | -0.006551 |
| 8 5 1 5 | 1 4 2 1 | 2 23 | (-) 1270 | 0.005331 |
| 7 5 2 5 | 1 1 1 1 | 4 20 | (-) 1239 | 0.004846 |
| 7 5 2 5 | 2 1 1 1 | 5 20 | (-) 1240 | 0.005906 |
| 7 5 2 5 | 3 1 1 1 | 6 20 | (-) 1241 | -0.006502 |
| 7 5 2 5 | 1 3 1 1 | 4 22 | (-) 1261 | -0.003505 |
| 6 5 3 5 | 2 2 1 1 | 8 21 | (+) 1254 | -0.004072 |
| 6 5 3 5 | 2 2 1 1 | 8 21 | (-) 1254 | 0.004449 |
| 6 5 3 5 | 3 2 1 1 | 9 21 | (+) 1255 | -0.004495 |
| 6 5 3 5 | 3 2 1 1 | 9 21 | (-) 1255 | 0.007178 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9785
Printed all single excitations greater than 0.199326
Printed all double excitations greater than 0.003281
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.0842 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7745 %
Double Excitation Contribution (+/-): 0.1767 % / 1.0489 %
||T1||/||T2|| : 8.9776
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 | 7 | | -0.692016 |
| 7 2 | 1 1 | 4 | | 0.692016 |
+-----------------------------------------------------------------------------+
| 6 4 1 2 | 1 1 2 1 | 4 7 | (-) 430 | 0.042242 |
| 7 1 1 2 | 1 1 2 1 | 4 7 | (-) 790 | -0.042242 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9805
Printed all single excitations greater than 0.198771
Printed all double excitations greater than 0.022141
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 31.5991 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.6950 %
Double Excitation Contribution (+/-): 0.5883 % / 97.7168 %
||T1||/||T2|| : 0.1313
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 5 | 1 2 | 11 | | 0.103677 |
| 8 1 | 1 3 | 3 | | -0.078273 |
+-----------------------------------------------------------------------------+
| 6 4 1 2 | 1 1 2 1 | 4 7 | (-) 430 | -0.673247 |
| 7 1 1 2 | 1 1 2 1 | 4 7 | (-) 790 | -0.673247 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9609
Printed all single excitations greater than 0.026038
Printed all double excitations greater than 0.198298
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.848330
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.822267 22.375018
2 0.848600 23.091593
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.848600
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.822267 22.375021
2 0.848600 23.091594
Converged root to diff. -0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 2 -106.877203271454334
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.3750 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3339 %
Double Excitation Contribution (+/-): 0.1373 % / 0.5289 %
||T1||/||T2|| : 12.2116
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 | 7 | | 0.689846 |
| 7 2 | 1 1 | 4 | | 0.689846 |
+-----------------------------------------------------------------------------+
| 1 3 5 2 | 4 2 1 1 | 28 5 | (+) 164 | -0.005199 |
| 1 3 5 2 | 2 2 2 1 | 31 5 | (-) 167 | -0.003873 |
| 1 3 5 2 | 4 2 2 1 | 33 5 | (-) 169 | -0.005257 |
| 5 2 1 3 | 6 1 1 1 | 6 6 | (-) 176 | 0.004053 |
| 5 2 1 3 | 2 1 2 1 | 8 6 | (-) 178 | 0.005156 |
| 5 2 1 3 | 1 2 1 1 | 1 7 | (-) 205 | 0.004053 |
| 6 2 2 3 | 3 1 1 1 | 21 6 | (+) 191 | -0.005199 |
| 7 2 3 3 | 2 1 1 1 | 23 6 | (+) 193 | -0.009321 |
| 7 2 3 3 | 3 1 1 1 | 24 6 | (-) 194 | -0.005257 |
| 1 2 5 3 | 2 1 1 1 | 26 6 | (-) 196 | -0.003873 |
| 1 2 5 3 | 3 1 2 1 | 32 6 | (+) 202 | -0.004358 |
| 1 2 5 3 | 4 1 2 1 | 33 6 | (+) 203 | 0.003650 |
| 1 2 5 3 | 4 1 2 1 | 33 6 | (-) 203 | 0.005156 |
| 5 8 1 5 | 3 1 1 2 | 3 9 | (-) 275 | 0.004616 |
| 5 8 1 5 | 5 1 1 2 | 5 9 | (-) 277 | 0.004616 |
| 1 8 5 5 | 3 1 1 1 | 27 8 | (-) 265 | 0.004434 |
| 1 8 5 5 | 5 1 1 1 | 29 8 | (-) 267 | 0.004434 |
| 6 3 1 1 | 1 2 1 2 | 1 4 | (-) 367 | -0.011872 |
| 6 3 1 1 | 1 2 2 2 | 4 4 | (-) 370 | -0.007787 |
| 5 3 2 1 | 1 2 1 2 | 10 4 | (-) 376 | -0.007124 |
| 5 3 2 1 | 2 2 1 2 | 11 4 | (-) 377 | 0.006934 |
| 5 3 2 1 | 2 2 1 3 | 11 6 | (+) 417 | 0.003784 |
| 5 3 2 1 | 3 2 1 3 | 12 6 | (+) 418 | -0.003444 |
| 5 3 2 1 | 5 2 1 3 | 14 6 | (-) 420 | -0.004067 |
| 5 3 2 1 | 6 2 1 3 | 15 6 | (-) 421 | -0.007585 |
| 8 3 3 1 | 1 2 1 3 | 16 6 | (-) 422 | 0.003926 |
| 2 3 5 1 | 1 1 1 2 | 17 3 | (-) 363 | -0.004998 |
| 2 3 5 1 | 2 1 1 2 | 18 3 | (-) 364 | 0.004421 |
| 2 3 5 1 | 1 1 2 2 | 19 3 | (-) 365 | 0.005040 |
| 2 3 5 1 | 2 1 2 2 | 20 3 | (-) 366 | -0.004174 |
| 2 3 5 1 | 1 2 2 2 | 19 4 | (-) 385 | 0.003726 |
| 6 4 1 2 | 2 1 2 1 | 5 7 | (-) 431 | 0.004638 |
| 6 1 1 3 | 2 1 1 1 | 2 8 | (-) 448 | -0.004733 |
| 6 1 1 3 | 2 3 2 1 | 5 10 | (-) 491 | -0.003308 |
| 6 1 1 3 | 1 4 2 1 | 4 11 | (+) 510 | 0.003347 |
| 6 1 1 3 | 2 4 3 1 | 8 11 | (-) 514 | -0.005187 |
| 6 1 1 3 | 3 5 1 1 | 3 12 | (-) 529 | 0.003662 |
| 5 1 2 3 | 3 2 1 1 | 12 9 | (-) 478 | 0.003779 |
| 5 1 2 3 | 5 4 1 1 | 14 11 | (+) 520 | 0.004389 |
| 5 1 2 3 | 5 4 1 1 | 14 11 | (-) 520 | -0.006300 |
| 2 1 5 3 | 2 2 1 1 | 18 9 | (+) 484 | -0.009322 |
| 2 1 5 3 | 2 2 1 1 | 18 9 | (-) 484 | 0.008759 |
| 2 1 5 3 | 1 2 2 1 | 19 9 | (+) 485 | -0.003954 |
| 2 1 5 3 | 1 2 2 1 | 19 9 | (-) 485 | -0.005572 |
| 2 1 5 3 | 1 3 1 1 | 17 10 | (+) 503 | 0.004170 |
| 6 7 1 5 | 3 3 2 1 | 6 15 | (-) 592 | 0.008897 |
| 6 7 1 5 | 1 3 3 1 | 7 15 | (-) 593 | -0.003520 |
| 5 7 2 5 | 2 3 1 2 | 11 18 | (+) 657 | -0.003354 |
| 2 7 5 5 | 2 3 1 2 | 18 18 | (-) 664 | 0.005262 |
| 7 2 1 1 | 3 2 1 2 | 3 4 | (-) 729 | 0.007787 |
| 7 2 1 1 | 3 2 2 2 | 6 4 | (-) 732 | -0.011872 |
| 7 2 1 1 | 1 1 2 3 | 4 5 | (-) 750 | 0.003726 |
| 8 2 2 1 | 1 2 1 2 | 10 4 | (-) 736 | -0.007124 |
| 5 2 3 1 | 1 2 1 2 | 11 4 | (-) 737 | 0.006934 |
| 5 2 3 1 | 1 2 1 3 | 11 6 | (+) 777 | 0.003784 |
| 5 2 3 1 | 2 2 1 3 | 12 6 | (+) 778 | -0.003444 |
| 5 2 3 1 | 4 2 1 3 | 14 6 | (-) 780 | -0.004067 |
| 5 2 3 1 | 5 2 1 3 | 15 6 | (-) 781 | 0.003926 |
| 3 2 5 1 | 1 1 1 2 | 17 3 | (-) 723 | -0.004998 |
| 3 2 5 1 | 2 1 1 2 | 18 3 | (-) 724 | 0.004421 |
| 3 2 5 1 | 1 1 2 2 | 19 3 | (-) 725 | 0.005040 |
| 3 2 5 1 | 2 1 2 2 | 20 3 | (-) 726 | -0.004174 |
| 3 2 5 1 | 2 2 2 3 | 20 6 | (-) 786 | -0.007585 |
| 7 1 1 2 | 2 1 2 1 | 5 7 | (-) 791 | 0.004638 |
| 7 1 1 2 | 2 2 1 1 | 2 8 | (-) 808 | -0.004733 |
| 7 1 1 2 | 3 4 3 1 | 9 10 | (-) 855 | -0.003779 |
| 7 1 1 2 | 3 5 1 1 | 3 11 | (-) 869 | -0.003308 |
| 5 1 3 2 | 6 4 1 1 | 16 10 | (+) 862 | -0.009322 |
| 5 1 3 2 | 6 4 1 1 | 16 10 | (-) 862 | 0.008759 |
| 5 1 3 2 | 5 5 1 1 | 15 11 | (+) 881 | 0.004170 |
| 3 1 5 2 | 2 3 1 1 | 18 9 | (-) 844 | 0.008897 |
| 3 1 5 2 | 1 3 2 1 | 19 9 | (-) 845 | -0.003520 |
| 3 1 5 2 | 1 4 1 1 | 17 10 | (+) 863 | -0.003954 |
| 3 1 5 2 | 1 4 1 1 | 17 10 | (-) 863 | -0.005572 |
| 7 4 1 3 | 2 1 1 1 | 2 12 | (+) 888 | 0.003347 |
| 7 4 1 3 | 2 1 2 1 | 5 12 | (-) 891 | 0.005187 |
| 5 4 3 3 | 2 1 1 1 | 12 12 | (+) 898 | 0.004389 |
| 5 4 3 3 | 2 1 1 1 | 12 12 | (-) 898 | -0.006300 |
| 7 6 1 5 | 3 1 2 1 | 6 13 | (-) 912 | -0.003662 |
| 8 6 2 5 | 1 3 1 2 | 10 18 | (+) 1016 | -0.003354 |
| 3 6 5 5 | 2 3 1 2 | 18 18 | (-) 1024 | 0.005262 |
| 8 1 1 1 | 1 5 1 2 | 1 10 | (-) 1126 | 0.004356 |
| 8 1 1 1 | 1 5 2 2 | 2 10 | (+) 1127 | 0.004706 |
| 8 1 1 1 | 1 5 2 2 | 2 10 | (-) 1127 | 0.007165 |
| 8 1 1 1 | 1 5 3 2 | 3 10 | (+) 1128 | -0.003629 |
| 8 1 1 1 | 1 1 1 3 | 1 11 | (-) 1137 | -0.012512 |
| 8 1 1 1 | 1 1 2 3 | 2 11 | (-) 1138 | 0.003981 |
| 8 1 1 1 | 1 2 1 3 | 1 12 | (-) 1148 | 0.006493 |
| 8 1 1 1 | 1 3 3 3 | 3 13 | (+) 1161 | -0.004053 |
| 8 1 1 1 | 1 3 3 3 | 3 13 | (-) 1161 | 0.004432 |
| 7 1 2 1 | 2 5 1 2 | 5 10 | (+) 1130 | -0.009455 |
| 7 1 2 1 | 2 5 1 2 | 5 10 | (-) 1130 | 0.014832 |
| 7 1 2 1 | 3 5 1 2 | 6 10 | (+) 1131 | -0.003362 |
| 7 1 2 1 | 3 5 1 2 | 6 10 | (-) 1131 | 0.003771 |
| 7 1 2 1 | 1 3 1 3 | 4 13 | (+) 1162 | -0.004479 |
| 7 1 2 1 | 1 3 1 3 | 4 13 | (-) 1162 | 0.007157 |
| 6 1 3 1 | 1 5 1 2 | 7 10 | (-) 1132 | 0.005199 |
| 6 1 3 1 | 2 5 1 2 | 8 10 | (+) 1133 | 0.003632 |
| 6 1 3 1 | 2 5 1 2 | 8 10 | (-) 1133 | -0.004788 |
| 6 1 3 1 | 3 1 1 3 | 9 11 | (-) 1145 | -0.012819 |
| 6 1 3 1 | 2 3 1 3 | 8 13 | (-) 1166 | -0.003491 |
| 6 1 3 1 | 1 4 1 3 | 7 14 | (-) 1176 | -0.006521 |
| 6 1 3 1 | 2 4 1 3 | 8 14 | (-) 1177 | 0.005327 |
| 4 1 5 1 | 1 4 2 2 | 11 9 | (+) 1125 | 0.004749 |
| 4 1 5 1 | 1 5 1 2 | 10 10 | (-) 1135 | -0.015980 |
| 4 1 5 1 | 1 5 2 2 | 11 10 | (-) 1136 | 0.005632 |
| 4 1 5 1 | 1 1 1 3 | 10 11 | (-) 1146 | 0.004835 |
| 4 1 5 1 | 1 1 2 3 | 11 11 | (-) 1147 | 0.005900 |
| 4 1 5 1 | 1 3 1 3 | 10 13 | (-) 1168 | -0.006879 |
| 8 3 1 3 | 1 2 1 1 | 1 19 | (-) 1225 | -0.005199 |
| 8 3 1 3 | 1 2 2 1 | 2 19 | (+) 1226 | 0.003632 |
| 8 3 1 3 | 1 2 2 1 | 2 19 | (-) 1226 | -0.004788 |
| 7 3 2 3 | 2 1 1 1 | 5 18 | (+) 1218 | 0.004749 |
| 7 3 2 3 | 3 1 1 1 | 6 18 | (-) 1219 | 0.004356 |
| 7 3 2 3 | 1 2 1 1 | 4 19 | (+) 1228 | 0.009321 |
| 7 3 2 3 | 1 2 1 1 | 4 19 | (-) 1228 | -0.012512 |
| 7 3 2 3 | 2 2 1 1 | 5 19 | (-) 1229 | 0.003981 |
| 7 3 2 3 | 3 2 1 1 | 6 19 | (-) 1230 | -0.015980 |
| 6 3 3 3 | 1 1 1 1 | 7 18 | (+) 1220 | -0.004706 |
| 6 3 3 3 | 1 1 1 1 | 7 18 | (-) 1220 | -0.007165 |
| 6 3 3 3 | 2 1 1 1 | 8 18 | (+) 1221 | -0.003629 |
| 6 3 3 3 | 1 2 1 1 | 7 19 | (-) 1231 | 0.005632 |
| 4 3 5 3 | 1 1 1 1 | 10 18 | (+) 1223 | -0.009455 |
| 4 3 5 3 | 1 1 1 1 | 10 18 | (-) 1223 | 0.014832 |
| 4 3 5 3 | 1 1 2 1 | 11 18 | (+) 1224 | -0.003362 |
| 4 3 5 3 | 1 1 2 1 | 11 18 | (-) 1224 | 0.003771 |
| 8 5 1 5 | 1 1 3 1 | 3 20 | (-) 1238 | -0.012819 |
| 8 5 1 5 | 1 3 2 1 | 2 22 | (+) 1259 | 0.004358 |
| 8 5 1 5 | 1 3 2 1 | 2 22 | (-) 1259 | -0.006879 |
| 8 5 1 5 | 1 3 3 1 | 3 22 | (+) 1260 | -0.003650 |
| 8 5 1 5 | 1 4 1 1 | 1 23 | (-) 1269 | -0.006521 |
| 8 5 1 5 | 1 4 2 1 | 2 23 | (-) 1270 | 0.005327 |
| 7 5 2 5 | 1 1 1 1 | 4 20 | (-) 1239 | 0.004835 |
| 7 5 2 5 | 2 1 1 1 | 5 20 | (-) 1240 | 0.005900 |
| 7 5 2 5 | 3 1 1 1 | 6 20 | (-) 1241 | -0.006493 |
| 7 5 2 5 | 1 3 1 1 | 4 22 | (-) 1261 | -0.003491 |
| 6 5 3 5 | 2 2 1 1 | 8 21 | (+) 1254 | -0.004053 |
| 6 5 3 5 | 2 2 1 1 | 8 21 | (-) 1254 | 0.004432 |
| 6 5 3 5 | 3 2 1 1 | 9 21 | (+) 1255 | -0.004479 |
| 6 5 3 5 | 3 2 1 1 | 9 21 | (-) 1255 | 0.007157 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9785
Printed all single excitations greater than 0.199333
Printed all double excitations greater than 0.003265
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.0916 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7961 %
Double Excitation Contribution (+/-): 0.1744 % / 1.0295 %
||T1||/||T2|| : 9.0591
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 | 7 | | -0.692099 |
| 7 2 | 1 1 | 4 | | 0.692099 |
+-----------------------------------------------------------------------------+
| 6 4 1 2 | 1 1 2 1 | 4 7 | (-) 430 | 0.041487 |
| 7 1 1 2 | 1 1 2 1 | 4 7 | (-) 790 | -0.041487 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9805
Printed all single excitations greater than 0.198793
Printed all double excitations greater than 0.021944
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.822267
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.822271 22.375130
Converged root to diff. -0.000004 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 1 -106.903532842910025
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.3751 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3344 %
Double Excitation Contribution (+/-): 0.1371 % / 0.5285 %
||T1||/||T2|| : 12.2161
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 | 7 | | 0.689847 |
| 7 2 | 1 1 | 4 | | 0.689847 |
+-----------------------------------------------------------------------------+
| 1 3 5 2 | 4 2 1 1 | 28 5 | (+) 164 | -0.005196 |
| 1 3 5 2 | 2 2 2 1 | 31 5 | (-) 167 | -0.003872 |
| 1 3 5 2 | 4 2 2 1 | 33 5 | (-) 169 | -0.005256 |
| 5 2 1 3 | 6 1 1 1 | 6 6 | (-) 176 | 0.004053 |
| 5 2 1 3 | 2 1 2 1 | 8 6 | (-) 178 | 0.005156 |
| 5 2 1 3 | 1 2 1 1 | 1 7 | (-) 205 | 0.004053 |
| 6 2 2 3 | 3 1 1 1 | 21 6 | (+) 191 | -0.005196 |
| 7 2 3 3 | 2 1 1 1 | 23 6 | (+) 193 | -0.009317 |
| 7 2 3 3 | 3 1 1 1 | 24 6 | (-) 194 | -0.005256 |
| 1 2 5 3 | 2 1 1 1 | 26 6 | (-) 196 | -0.003872 |
| 1 2 5 3 | 3 1 2 1 | 32 6 | (+) 202 | -0.004354 |
| 1 2 5 3 | 4 1 2 1 | 33 6 | (+) 203 | 0.003650 |
| 1 2 5 3 | 4 1 2 1 | 33 6 | (-) 203 | 0.005156 |
| 5 8 1 5 | 3 1 1 2 | 3 9 | (-) 275 | 0.004616 |
| 5 8 1 5 | 5 1 1 2 | 5 9 | (-) 277 | 0.004616 |
| 1 8 5 5 | 3 1 1 1 | 27 8 | (-) 265 | 0.004433 |
| 1 8 5 5 | 5 1 1 1 | 29 8 | (-) 267 | 0.004433 |
| 6 3 1 1 | 1 2 1 2 | 1 4 | (-) 367 | -0.011869 |
| 6 3 1 1 | 1 2 2 2 | 4 4 | (-) 370 | -0.007783 |
| 5 3 2 1 | 1 2 1 2 | 10 4 | (-) 376 | -0.007120 |
| 5 3 2 1 | 2 2 1 2 | 11 4 | (-) 377 | 0.006932 |
| 5 3 2 1 | 2 2 1 3 | 11 6 | (+) 417 | 0.003783 |
| 5 3 2 1 | 3 2 1 3 | 12 6 | (+) 418 | -0.003443 |
| 5 3 2 1 | 5 2 1 3 | 14 6 | (-) 420 | -0.004067 |
| 5 3 2 1 | 6 2 1 3 | 15 6 | (-) 421 | -0.007584 |
| 8 3 3 1 | 1 2 1 3 | 16 6 | (-) 422 | 0.003925 |
| 2 3 5 1 | 1 1 1 2 | 17 3 | (-) 363 | -0.004994 |
| 2 3 5 1 | 2 1 1 2 | 18 3 | (-) 364 | 0.004419 |
| 2 3 5 1 | 1 1 2 2 | 19 3 | (-) 365 | 0.005037 |
| 2 3 5 1 | 2 1 2 2 | 20 3 | (-) 366 | -0.004173 |
| 2 3 5 1 | 1 2 2 2 | 19 4 | (-) 385 | 0.003728 |
| 6 4 1 2 | 2 1 2 1 | 5 7 | (-) 431 | 0.004636 |
| 6 1 1 3 | 2 1 1 1 | 2 8 | (-) 448 | -0.004731 |
| 6 1 1 3 | 2 3 2 1 | 5 10 | (-) 491 | -0.003307 |
| 6 1 1 3 | 1 4 2 1 | 4 11 | (+) 510 | 0.003347 |
| 6 1 1 3 | 2 4 3 1 | 8 11 | (-) 514 | -0.005186 |
| 6 1 1 3 | 3 5 1 1 | 3 12 | (-) 529 | 0.003662 |
| 5 1 2 3 | 3 2 1 1 | 12 9 | (-) 478 | 0.003779 |
| 5 1 2 3 | 5 4 1 1 | 14 11 | (+) 520 | 0.004388 |
| 5 1 2 3 | 5 4 1 1 | 14 11 | (-) 520 | -0.006300 |
| 2 1 5 3 | 2 2 1 1 | 18 9 | (+) 484 | -0.009315 |
| 2 1 5 3 | 2 2 1 1 | 18 9 | (-) 484 | 0.008755 |
| 2 1 5 3 | 1 2 2 1 | 19 9 | (+) 485 | -0.003953 |
| 2 1 5 3 | 1 2 2 1 | 19 9 | (-) 485 | -0.005571 |
| 2 1 5 3 | 1 3 1 1 | 17 10 | (+) 503 | 0.004168 |
| 6 7 1 5 | 3 3 2 1 | 6 15 | (-) 592 | 0.008896 |
| 6 7 1 5 | 1 3 3 1 | 7 15 | (-) 593 | -0.003520 |
| 5 7 2 5 | 2 3 1 2 | 11 18 | (+) 657 | -0.003353 |
| 2 7 5 5 | 2 3 1 2 | 18 18 | (-) 664 | 0.005262 |
| 7 2 1 1 | 3 2 1 2 | 3 4 | (-) 729 | 0.007783 |
| 7 2 1 1 | 3 2 2 2 | 6 4 | (-) 732 | -0.011869 |
| 7 2 1 1 | 1 1 2 3 | 4 5 | (-) 750 | 0.003728 |
| 8 2 2 1 | 1 2 1 2 | 10 4 | (-) 736 | -0.007120 |
| 5 2 3 1 | 1 2 1 2 | 11 4 | (-) 737 | 0.006932 |
| 5 2 3 1 | 1 2 1 3 | 11 6 | (+) 777 | 0.003783 |
| 5 2 3 1 | 2 2 1 3 | 12 6 | (+) 778 | -0.003443 |
| 5 2 3 1 | 4 2 1 3 | 14 6 | (-) 780 | -0.004067 |
| 5 2 3 1 | 5 2 1 3 | 15 6 | (-) 781 | 0.003925 |
| 3 2 5 1 | 1 1 1 2 | 17 3 | (-) 723 | -0.004994 |
| 3 2 5 1 | 2 1 1 2 | 18 3 | (-) 724 | 0.004419 |
| 3 2 5 1 | 1 1 2 2 | 19 3 | (-) 725 | 0.005037 |
| 3 2 5 1 | 2 1 2 2 | 20 3 | (-) 726 | -0.004173 |
| 3 2 5 1 | 2 2 2 3 | 20 6 | (-) 786 | -0.007584 |
| 7 1 1 2 | 2 1 2 1 | 5 7 | (-) 791 | 0.004636 |
| 7 1 1 2 | 2 2 1 1 | 2 8 | (-) 808 | -0.004731 |
| 7 1 1 2 | 3 4 3 1 | 9 10 | (-) 855 | -0.003779 |
| 7 1 1 2 | 3 5 1 1 | 3 11 | (-) 869 | -0.003307 |
| 5 1 3 2 | 6 4 1 1 | 16 10 | (+) 862 | -0.009315 |
| 5 1 3 2 | 6 4 1 1 | 16 10 | (-) 862 | 0.008755 |
| 5 1 3 2 | 5 5 1 1 | 15 11 | (+) 881 | 0.004168 |
| 3 1 5 2 | 2 3 1 1 | 18 9 | (-) 844 | 0.008896 |
| 3 1 5 2 | 1 3 2 1 | 19 9 | (-) 845 | -0.003520 |
| 3 1 5 2 | 1 4 1 1 | 17 10 | (+) 863 | -0.003953 |
| 3 1 5 2 | 1 4 1 1 | 17 10 | (-) 863 | -0.005571 |
| 7 4 1 3 | 2 1 1 1 | 2 12 | (+) 888 | 0.003347 |
| 7 4 1 3 | 2 1 2 1 | 5 12 | (-) 891 | 0.005186 |
| 5 4 3 3 | 2 1 1 1 | 12 12 | (+) 898 | 0.004388 |
| 5 4 3 3 | 2 1 1 1 | 12 12 | (-) 898 | -0.006300 |
| 7 6 1 5 | 3 1 2 1 | 6 13 | (-) 912 | -0.003662 |
| 8 6 2 5 | 1 3 1 2 | 10 18 | (+) 1016 | -0.003353 |
| 3 6 5 5 | 2 3 1 2 | 18 18 | (-) 1024 | 0.005262 |
| 8 1 1 1 | 1 5 1 2 | 1 10 | (-) 1126 | 0.004356 |
| 8 1 1 1 | 1 5 2 2 | 2 10 | (+) 1127 | 0.004705 |
| 8 1 1 1 | 1 5 2 2 | 2 10 | (-) 1127 | 0.007163 |
| 8 1 1 1 | 1 5 3 2 | 3 10 | (+) 1128 | -0.003627 |
| 8 1 1 1 | 1 1 1 3 | 1 11 | (-) 1137 | -0.012505 |
| 8 1 1 1 | 1 1 2 3 | 2 11 | (-) 1138 | 0.003980 |
| 8 1 1 1 | 1 2 1 3 | 1 12 | (-) 1148 | 0.006492 |
| 8 1 1 1 | 1 3 3 3 | 3 13 | (+) 1161 | -0.004051 |
| 8 1 1 1 | 1 3 3 3 | 3 13 | (-) 1161 | 0.004432 |
| 7 1 2 1 | 2 5 1 2 | 5 10 | (+) 1130 | -0.009447 |
| 7 1 2 1 | 2 5 1 2 | 5 10 | (-) 1130 | 0.014821 |
| 7 1 2 1 | 3 5 1 2 | 6 10 | (+) 1131 | -0.003361 |
| 7 1 2 1 | 3 5 1 2 | 6 10 | (-) 1131 | 0.003770 |
| 7 1 2 1 | 1 3 1 3 | 4 13 | (+) 1162 | -0.004477 |
| 7 1 2 1 | 1 3 1 3 | 4 13 | (-) 1162 | 0.007155 |
| 6 1 3 1 | 1 5 1 2 | 7 10 | (-) 1132 | 0.005198 |
| 6 1 3 1 | 2 5 1 2 | 8 10 | (+) 1133 | 0.003630 |
| 6 1 3 1 | 2 5 1 2 | 8 10 | (-) 1133 | -0.004787 |
| 6 1 3 1 | 3 1 1 3 | 9 11 | (-) 1145 | -0.012810 |
| 6 1 3 1 | 2 3 1 3 | 8 13 | (-) 1166 | -0.003487 |
| 6 1 3 1 | 1 4 1 3 | 7 14 | (-) 1176 | -0.006521 |
| 6 1 3 1 | 2 4 1 3 | 8 14 | (-) 1177 | 0.005325 |
| 4 1 5 1 | 1 4 2 2 | 11 9 | (+) 1125 | 0.004745 |
| 4 1 5 1 | 1 5 1 2 | 10 10 | (-) 1135 | -0.015972 |
| 4 1 5 1 | 1 5 2 2 | 11 10 | (-) 1136 | 0.005632 |
| 4 1 5 1 | 1 1 1 3 | 10 11 | (-) 1146 | 0.004833 |
| 4 1 5 1 | 1 1 2 3 | 11 11 | (-) 1147 | 0.005899 |
| 4 1 5 1 | 1 3 1 3 | 10 13 | (-) 1168 | -0.006875 |
| 8 3 1 3 | 1 2 1 1 | 1 19 | (-) 1225 | -0.005198 |
| 8 3 1 3 | 1 2 2 1 | 2 19 | (+) 1226 | 0.003630 |
| 8 3 1 3 | 1 2 2 1 | 2 19 | (-) 1226 | -0.004787 |
| 7 3 2 3 | 2 1 1 1 | 5 18 | (+) 1218 | 0.004745 |
| 7 3 2 3 | 3 1 1 1 | 6 18 | (-) 1219 | 0.004356 |
| 7 3 2 3 | 1 2 1 1 | 4 19 | (+) 1228 | 0.009317 |
| 7 3 2 3 | 1 2 1 1 | 4 19 | (-) 1228 | -0.012505 |
| 7 3 2 3 | 2 2 1 1 | 5 19 | (-) 1229 | 0.003980 |
| 7 3 2 3 | 3 2 1 1 | 6 19 | (-) 1230 | -0.015972 |
| 6 3 3 3 | 1 1 1 1 | 7 18 | (+) 1220 | -0.004705 |
| 6 3 3 3 | 1 1 1 1 | 7 18 | (-) 1220 | -0.007163 |
| 6 3 3 3 | 2 1 1 1 | 8 18 | (+) 1221 | -0.003627 |
| 6 3 3 3 | 1 2 1 1 | 7 19 | (-) 1231 | 0.005632 |
| 4 3 5 3 | 1 1 1 1 | 10 18 | (+) 1223 | -0.009447 |
| 4 3 5 3 | 1 1 1 1 | 10 18 | (-) 1223 | 0.014821 |
| 4 3 5 3 | 1 1 2 1 | 11 18 | (+) 1224 | -0.003361 |
| 4 3 5 3 | 1 1 2 1 | 11 18 | (-) 1224 | 0.003770 |
| 8 5 1 5 | 1 1 3 1 | 3 20 | (-) 1238 | -0.012810 |
| 8 5 1 5 | 1 3 2 1 | 2 22 | (+) 1259 | 0.004354 |
| 8 5 1 5 | 1 3 2 1 | 2 22 | (-) 1259 | -0.006875 |
| 8 5 1 5 | 1 3 3 1 | 3 22 | (+) 1260 | -0.003650 |
| 8 5 1 5 | 1 4 1 1 | 1 23 | (-) 1269 | -0.006521 |
| 8 5 1 5 | 1 4 2 1 | 2 23 | (-) 1270 | 0.005325 |
| 7 5 2 5 | 1 1 1 1 | 4 20 | (-) 1239 | 0.004833 |
| 7 5 2 5 | 2 1 1 1 | 5 20 | (-) 1240 | 0.005899 |
| 7 5 2 5 | 3 1 1 1 | 6 20 | (-) 1241 | -0.006492 |
| 7 5 2 5 | 1 3 1 1 | 4 22 | (-) 1261 | -0.003487 |
| 6 5 3 5 | 2 2 1 1 | 8 21 | (+) 1254 | -0.004051 |
| 6 5 3 5 | 2 2 1 1 | 8 21 | (-) 1254 | 0.004432 |
| 6 5 3 5 | 3 2 1 1 | 9 21 | (+) 1255 | -0.004477 |
| 6 5 3 5 | 3 2 1 1 | 9 21 | (-) 1255 | 0.007155 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9785
Printed all single excitations greater than 0.199333
Printed all double excitations greater than 0.003263
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -107.4802994118
Total MP2 energy: -107.7064179293
Total CC2 energy: -107.7071179668
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.8936247 | 24.31677 | 196127.958 | 97.44 |
| ^1Ag | 2 | 0.9747346 | 26.52388 | 213929.512 | 96.64 |
| ^1Ag | 3 | 1.1015283 | 29.97411 | 241757.505 | 96.97 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.7907446 | 21.51726 | 173548.382 | 99.59 |
| ^3Ag | 2 | 0.9570851 | 26.04361 | 210055.894 | 98.73 |
| ^3Ag | 3 | 1.0137784 | 27.58631 | 222498.647 | 99.03 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.6757855 | 18.38906 | 148317.779 | 97.27 |
| ^1B3u | 2 | 0.9122043 | 24.82234 | 200205.698 | 97.44 |
| ^1B3u | 3 | 1.2139686 | 33.03377 | 266435.310 | 97.49 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.5700217 | 15.51108 | 125105.306 | 99.39 |
| ^3B3u | 2 | 0.8836868 | 24.04634 | 193946.834 | 99.25 |
| ^3B3u | 3 | 1.1949546 | 32.51637 | 262262.212 | 99.31 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.6757855 | 18.38906 | 148317.779 | 97.27 |
| ^1B2u | 2 | 0.9122043 | 24.82234 | 200205.698 | 97.44 |
| ^1B2u | 3 | 1.2139686 | 33.03377 | 266435.310 | 97.49 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.5700217 | 15.51108 | 125105.306 | 99.39 |
| ^3B2u | 2 | 0.8836868 | 24.04634 | 193946.834 | 99.25 |
| ^3B2u | 3 | 1.1949546 | 32.51637 | 262262.212 | 99.31 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 1.1449770 | 31.15641 | 251293.410 | 98.09 |
| ^1B1g | 2 | 1.1500400 | 31.29418 | 252404.598 | 98.19 |
| ^1B1g | 3 | 1.7834737 | 48.53079 | 391427.240 | 96.69 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 1.1230190 | 30.55890 | 246474.189 | 99.48 |
| ^3B1g | 2 | 1.1514739 | 31.33320 | 252719.297 | 99.42 |
| ^3B1g | 3 | 1.7666253 | 48.07232 | 387729.431 | 99.36 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.8660892 | 23.56749 | 190084.602 | 98.06 |
| ^1B1u | 2 | 0.8685069 | 23.63328 | 190615.234 | 97.27 |
| ^1B1u | 3 | 0.9609167 | 26.14787 | 210896.838 | 97.07 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.7767070 | 21.13527 | 170467.470 | 99.60 |
| ^3B1u | 2 | 0.8063050 | 21.94068 | 176963.502 | 99.51 |
| ^3B1u | 3 | 0.8249101 | 22.44695 | 181046.844 | 99.53 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.6418088 | 17.46451 | 140860.751 | 97.27 |
| ^1B2g | 2 | 0.8977537 | 24.42912 | 197034.150 | 97.57 |
| ^1B2g | 3 | 1.1499556 | 31.29188 | 252386.085 | 96.99 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.5774724 | 15.71382 | 126740.530 | 99.33 |
| ^3B2g | 2 | 0.8839503 | 24.05351 | 194004.669 | 99.32 |
| ^3B2g | 3 | 1.1348826 | 30.88173 | 249077.931 | 99.08 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.6418088 | 17.46451 | 140860.751 | 97.27 |
| ^1B3g | 2 | 0.8977537 | 24.42912 | 197034.150 | 97.57 |
| ^1B3g | 3 | 1.1499556 | 31.29188 | 252386.085 | 96.99 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.5774724 | 15.71382 | 126740.530 | 99.33 |
| ^3B3g | 2 | 0.8839503 | 24.05351 | 194004.669 | 99.32 |
| ^3B3g | 3 | 1.1348826 | 30.88173 | 249077.931 | 99.08 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.8594945 | 23.38803 | 188637.227 | 98.39 |
| ^1Au | 2 | 0.8660893 | 23.56749 | 190084.631 | 98.06 |
| ^1Au | 3 | 1.5998684 | 43.53463 | 351130.515 | 96.79 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.8249108 | 22.44696 | 181046.985 | 99.53 |
| ^3Au | 2 | 0.8580955 | 23.34997 | 188330.187 | 99.38 |
| ^3Au | 3 | 1.5682882 | 42.67529 | 344199.473 | 99.05 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -106.8134932298
2 ^1Ag -106.7323833787
3 ^1Ag -106.6055897123
1 ^3Ag -106.9163733466
2 ^3Ag -106.7500328830
3 ^3Ag -106.6933395301
1 ^1B3u -107.0313324339
2 ^1B3u -106.7949136775
3 ^1B3u -106.4931493578
1 ^3B3u -107.1370962445
2 ^3B3u -106.8234311627
3 ^3B3u -106.5121633941
1 ^1B2u -107.0313324339
2 ^1B2u -106.7949136775
3 ^1B2u -106.4931493578
1 ^3B2u -107.1370962445
2 ^3B2u -106.8234311627
3 ^3B2u -106.5121633941
1 ^1B1g -106.5621409335
2 ^1B1g -106.5570779867
3 ^1B1g -105.9236442188
1 ^3B1g -106.5840989217
2 ^3B1g -106.5556441142
3 ^3B1g -105.9404926746
1 ^1B1u -106.8410287847
2 ^1B1u -106.8386110463
3 ^1B1u -106.7462012607
1 ^3B1u -106.9304110167
2 ^3B1u -106.9008129178
3 ^3B1u -106.8822078408
1 ^1B2g -107.0653091567
2 ^1B2g -106.8093643168
3 ^1B2g -106.5571623390
1 ^3B2g -107.1296456159
2 ^3B2g -106.8231676463
3 ^3B2g -106.5722354008
1 ^1B3g -107.0653091567
2 ^1B3g -106.8093643168
3 ^1B3g -106.5571623390
1 ^3B3g -107.1296456159
2 ^3B3g -106.8231676463
3 ^3B3g -106.5722354008
1 ^1Au -106.8476235108
2 ^1Au -106.8410286549
3 ^1Au -106.1072496093
1 ^3Au -106.8822072004
2 ^3Au -106.8490224907
3 ^3Au -106.1388297578
Total SCF energy: -107.4802994118
Total RSTAR energy: -107.7071179668
Total CCSD energy: -107.7212442162
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.8878338 | 24.15919 | 194857.002 | 96.06 |
| ^1Ag | 2 | 0.9709380 | 26.42057 | 213096.253 | 95.44 |
| ^1Ag | 3 | 1.0921474 | 29.71884 | 239698.652 | 95.38 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.7887470 | 21.46290 | 173109.965 | 99.40 |
| ^3Ag | 2 | 0.9550662 | 25.98867 | 209612.800 | 98.52 |
| ^3Ag | 3 | 1.0091522 | 27.46043 | 221483.304 | 98.65 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.6699458 | 18.23015 | 147036.099 | 95.67 |
| ^1B3u | 2 | 0.9044184 | 24.61048 | 198496.897 | 96.04 |
| ^1B3u | 3 | 1.2043221 | 32.77127 | 264318.136 | 95.78 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.5679198 | 15.45388 | 124643.978 | 99.17 |
| ^3B3u | 2 | 0.8768028 | 23.85902 | 192435.969 | 98.93 |
| ^3B3u | 3 | 1.1866628 | 32.29074 | 260442.371 | 98.93 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.6699458 | 18.23015 | 147036.099 | 95.67 |
| ^1B2u | 2 | 0.9044184 | 24.61048 | 198496.897 | 96.04 |
| ^1B2u | 3 | 1.2043221 | 32.77127 | 264318.136 | 95.78 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.5679198 | 15.45388 | 124643.978 | 99.17 |
| ^3B2u | 2 | 0.8768028 | 23.85902 | 192435.969 | 98.93 |
| ^3B2u | 3 | 1.1866628 | 32.29074 | 260442.371 | 98.93 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 1.1342299 | 30.86397 | 248934.697 | 96.71 |
| ^1B1g | 2 | 1.1380297 | 30.96736 | 249768.655 | 96.60 |
| ^1B1g | 3 | 1.2371359 | 33.66418 | 271519.950 | 0.57 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 1.1128233 | 30.28146 | 244236.475 | 99.10 |
| ^3B1g | 2 | 1.1394859 | 31.00699 | 250088.256 | 99.00 |
| ^3B1g | 3 | 1.2095394 | 32.91324 | 265463.201 | 0.00 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.8594482 | 23.38678 | 188627.084 | 96.65 |
| ^1B1u | 2 | 0.8632231 | 23.48949 | 189455.560 | 95.86 |
| ^1B1u | 3 | 0.9562335 | 26.02044 | 209868.988 | 95.76 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.7733457 | 21.04381 | 169729.767 | 99.50 |
| ^3B1u | 2 | 0.8024920 | 21.83692 | 176126.637 | 99.27 |
| ^3B1u | 3 | 0.8220507 | 22.36914 | 180419.278 | 99.40 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.6375763 | 17.34933 | 139931.829 | 95.97 |
| ^1B2g | 2 | 0.8920958 | 24.27516 | 195792.386 | 96.14 |
| ^1B2g | 3 | 1.1411204 | 31.05147 | 250446.976 | 95.28 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.5751420 | 15.65041 | 126229.070 | 99.13 |
| ^3B2g | 2 | 0.8786787 | 23.91006 | 192847.675 | 99.01 |
| ^3B2g | 3 | 1.1272523 | 30.67410 | 247403.284 | 98.68 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.6375763 | 17.34933 | 139931.829 | 95.97 |
| ^1B3g | 2 | 0.8920958 | 24.27516 | 195792.386 | 96.14 |
| ^1B3g | 3 | 1.1411204 | 31.05147 | 250446.976 | 95.28 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.5751420 | 15.65041 | 126229.070 | 99.13 |
| ^3B3g | 2 | 0.8786787 | 23.91006 | 192847.675 | 99.01 |
| ^3B3g | 3 | 1.1272523 | 30.67410 | 247403.284 | 98.68 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.8567665 | 23.31380 | 188038.508 | 97.82 |
| ^1Au | 2 | 0.8594482 | 23.38678 | 188627.085 | 96.65 |
| ^1Au | 3 | 1.3973577 | 38.02404 | 306684.554 | 0.05 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.8220504 | 22.36913 | 180419.213 | 99.40 |
| ^3Au | 2 | 0.8503761 | 23.13991 | 186635.969 | 98.99 |
| ^3Au | 3 | 1.2320133 | 33.52479 | 270395.658 | 2.25 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -106.8334103824
2 ^1Ag -106.7503062382
3 ^1Ag -106.6290967899
1 ^3Ag -106.9324971707
2 ^3Ag -106.7661780178
3 ^3Ag -106.7120920190
1 ^1B3u -107.0512984504
2 ^1B3u -106.8168258000
3 ^1B3u -106.5169221662
1 ^3B3u -107.1533244598
2 ^3B3u -106.8444414178
3 ^3B3u -106.5345814503
1 ^1B2u -107.0512984504
2 ^1B2u -106.8168258000
3 ^1B2u -106.5169221662
1 ^3B2u -107.1533244598
2 ^3B2u -106.8444414178
3 ^3B2u -106.5345814503
1 ^1B1g -106.5870142714
2 ^1B1g -106.5832144789
3 ^1B1g -106.4841082837
1 ^3B1g -106.6084209427
2 ^3B1g -106.5817582695
3 ^3B1g -106.5117048661
1 ^1B1u -106.8617959738
2 ^1B1u -106.8580211613
3 ^1B1u -106.7650107381
1 ^3B1u -106.9478984903
2 ^3B1u -106.9187522053
3 ^3B1u -106.8991934940
1 ^1B2g -107.0836678848
2 ^1B2g -106.8291484569
3 ^1B2g -106.5801238211
1 ^3B2g -107.1461022514
2 ^3B2g -106.8425655475
3 ^3B2g -106.5939919016
1 ^1B3g -107.0836678848
2 ^1B3g -106.8291484569
3 ^1B3g -106.5801238211
1 ^3B3g -107.1461022514
2 ^3B3g -106.8425655475
3 ^3B3g -106.5939919016
1 ^1Au -106.8644777252
2 ^1Au -106.8617959735
3 ^1Au -106.3238865568
1 ^3Au -106.8991937901
2 ^3Au -106.8708681646
3 ^3Au -106.4892309369
Total SCF energy: -107.4802994118
Total RSTAR energy: -107.7212442162
Total CC3 energy: -107.7258037569
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.8883530 | 24.17332 | 194970.950 | 95.50 |
| ^1Ag | 2 | 0.9714539 | 26.43461 | 213209.489 | 94.55 |
| ^1Ag | 3 | 1.0914387 | 29.69956 | 239543.104 | 94.43 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.7896001 | 21.48611 | 173297.180 | 99.33 |
| ^3Ag | 2 | 0.9560328 | 26.01498 | 209824.943 | 98.20 |
| ^3Ag | 3 | 1.0092157 | 27.46216 | 221497.237 | 98.36 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.6702896 | 18.23951 | 147111.565 | 95.07 |
| ^1B3u | 2 | 0.9050898 | 24.62875 | 198644.254 | 95.45 |
| ^1B3u | 3 | 1.2022340 | 32.71445 | 263859.851 | 94.94 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.5688120 | 15.47816 | 124839.794 | 99.08 |
| ^3B3u | 2 | 0.8775908 | 23.88046 | 192608.921 | 98.77 |
| ^3B3u | 3 | 1.1850710 | 32.24742 | 260093.025 | 98.72 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.6702896 | 18.23951 | 147111.565 | 95.07 |
| ^1B2u | 2 | 0.9050898 | 24.62875 | 198644.254 | 95.45 |
| ^1B2u | 3 | 1.2022340 | 32.71445 | 263859.851 | 94.94 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.5688120 | 15.47816 | 124839.794 | 99.08 |
| ^3B2u | 2 | 0.8775908 | 23.88046 | 192608.921 | 98.77 |
| ^3B2u | 3 | 1.1850710 | 32.24742 | 260093.025 | 98.72 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 1.1326867 | 30.82197 | 248595.995 | 96.24 |
| ^1B1g | 2 | 1.1365792 | 30.92789 | 249450.288 | 96.08 |
| ^1B1g | 3 | 1.1653236 | 31.71007 | 255758.974 | 0.45 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 1.1115765 | 30.24754 | 243962.846 | 98.97 |
| ^3B1g | 2 | 1.1369380 | 30.93766 | 249529.037 | 19.13 |
| ^3B1g | 3 | 1.1379837 | 30.96611 | 249758.543 | 97.07 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.8579358 | 23.34562 | 188295.148 | 96.05 |
| ^1B1u | 2 | 0.8632216 | 23.48945 | 189455.237 | 95.30 |
| ^1B1u | 3 | 0.9560285 | 26.01486 | 209824.004 | 95.07 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.7744130 | 21.07285 | 169964.010 | 99.44 |
| ^3B1u | 2 | 0.8024927 | 21.83694 | 176126.781 | 99.17 |
| ^3B1u | 3 | 0.8222714 | 22.37514 | 180467.722 | 99.33 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.6385219 | 17.37506 | 140139.352 | 95.41 |
| ^1B2g | 2 | 0.8928856 | 24.29665 | 195965.726 | 95.61 |
| ^1B2g | 3 | 1.1392108 | 30.99950 | 250027.863 | 94.30 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.5758540 | 15.66979 | 126385.348 | 99.02 |
| ^3B2g | 2 | 0.8794672 | 23.93152 | 193020.729 | 98.87 |
| ^3B2g | 3 | 1.1259983 | 30.63997 | 247128.052 | 98.40 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.6385219 | 17.37506 | 140139.352 | 95.41 |
| ^1B3g | 2 | 0.8928856 | 24.29665 | 195965.726 | 95.61 |
| ^1B3g | 3 | 1.1392108 | 30.99950 | 250027.863 | 94.30 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.5758540 | 15.66979 | 126385.348 | 99.02 |
| ^3B3g | 2 | 0.8794672 | 23.93152 | 193020.729 | 98.87 |
| ^3B3g | 3 | 1.1259983 | 30.63997 | 247128.052 | 98.40 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.8563418 | 23.30225 | 187945.294 | 97.59 |
| ^1Au | 2 | 0.8579371 | 23.34566 | 188295.426 | 96.05 |
| ^1Au | 3 | 1.3136659 | 35.74667 | 288316.337 | 0.01 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.8222709 | 22.37513 | 180467.604 | 99.33 |
| ^3Au | 2 | 0.8486005 | 23.09159 | 186246.277 | 98.80 |
| ^3Au | 3 | 1.1612457 | 31.59910 | 254863.975 | 1.69 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -106.8374507368
2 ^1Ag -106.7543498358
3 ^1Ag -106.6343650562
1 ^3Ag -106.9362036987
2 ^3Ag -106.7697709620
3 ^3Ag -106.7165880804
1 ^1B3u -107.0555141392
2 ^1B3u -106.8207139290
3 ^1B3u -106.5235698053
1 ^3B3u -107.1569917964
2 ^3B3u -106.8482129315
3 ^3B3u -106.5407327275
1 ^1B2u -107.0555141392
2 ^1B2u -106.8207139290
3 ^1B2u -106.5235698053
1 ^3B2u -107.1569917964
2 ^3B2u -106.8482129315
3 ^3B2u -106.5407327275
1 ^1B1g -106.5931170491
2 ^1B1g -106.5892246046
3 ^1B1g -106.5604801164
1 ^3B1g -106.6142272328
2 ^3B1g -106.5888658005
3 ^3B1g -106.5878200916
1 ^1B1u -106.8678679283
2 ^1B1u -106.8625821728
3 ^1B1u -106.7697752431
1 ^3B1u -106.9513907375
2 ^3B1u -106.9233110887
3 ^3B1u -106.9035323075
1 ^1B2g -107.0872818823
2 ^1B2g -106.8329182017
3 ^1B2g -106.5865929816
1 ^3B2g -107.1499497353
2 ^3B2g -106.8463365985
3 ^3B2g -106.5998054904
1 ^1B3g -107.0872818823
2 ^1B3g -106.8329182017
3 ^1B3g -106.5865929816
1 ^3B3g -107.1499497353
2 ^3B3g -106.8463365985
3 ^3B3g -106.5998054904
1 ^1Au -106.8694619807
2 ^1Au -106.8678666628
3 ^1Au -106.4121378555
1 ^3Au -106.9035328429
2 ^3Au -106.8772032715
3 ^3Au -106.5645580326
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 1092.021 221.525
Date and time (Linux) : Wed Oct 9 08:29:32 2019
Host name : nazare078.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 18 minutes 12 seconds
Total wall time used in DALTON: 3 minutes 42 seconds
Date and time (Linux) : Wed Oct 9 08:29:32 2019
Host name : nazare078.cluster
Reference in New Issue Copy Permalink