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BSE-PES/Data/diatomics/N2/DZ-FC/n2_n2-13.out
Pierre-Francois Loos 1f055f22a6 data
2020-01-30 22:41:00 +01:00

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************************************************************************
*************** Dalton - An Electronic Structure Program ***************
************************************************************************
This is output from DALTON release Dalton2017.alpha (2017)
( Web site: http://daltonprogram.org )
----------------------------------------------------------------------------
NOTE:
Dalton is an experimental code for the evaluation of molecular
properties using (MC)SCF, DFT, CI, and CC wave functions.
The authors accept no responsibility for the performance of
the code or for the correctness of the results.
The code (in whole or part) is provided under a licence and
is not to be reproduced for further distribution without
the written permission of the authors or their representatives.
See the home page "http://daltonprogram.org" for further information.
If results obtained with this code are published,
the appropriate citations would be both of:
K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
P. Dahle, E. K. Dalskov, U. Ekstroem,
T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
P. Joergensen, J. Kauczor, S. Kirpekar,
T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
and H. Agren,
"The Dalton quantum chemistry program system",
WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
and
Dalton, a Molecular Electronic Structure Program,
Release Dalton2017.alpha (2017), see http://daltonprogram.org
----------------------------------------------------------------------------
Authors in alphabetical order (major contribution(s) in parenthesis):
Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
Celestino Angeli, University of Ferrara, Italy (NEVPT2)
Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
Ove Christiansen, Aarhus University, Denmark (CC module)
Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
Paal Dahle, University of Oslo, Norway (Parallelization)
Erik K. Dalskov, UNI-C, Denmark (SOPPA)
Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
Heike Fliegl, University of Oslo, Norway (CCSD(R12))
Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
Christof Haettig, Ruhr-University Bochum, Germany (CC module)
Kasper Hald, Aarhus University, Denmark (CC module)
Asger Halkier, Aarhus University, Denmark (CC module)
Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
Alf Christian Hennum, University of Oslo, Norway (Parity violation)
Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
Maria Francesca Iozzi, University of Oslo, Norway (RPA)
Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Anders Osted, Copenhagen University, Denmark (QM/MM)
Martin J. Packer, University of Sheffield, UK (SOPPA)
Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
David P. Tew, University of Bristol, England (CCSD(R12))
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
--------------------------------------------------------------------------------
Date and time (Linux) : Wed Oct 9 09:02:59 2019
Host name : nazare077.cluster
* Work memory size : 6400000000 = 47.684 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/N2/DZ-FC
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
.FREEZE
2 0
*CCEXCI
.NCCEXCI
3 3 3 3 3 3 3 3
3 3 3 3 3 3 3 3
**END OF DALTON INPUT
Content of the .mol file
----------------------------
BASIS
cc-pVDZ
N2/Scan
Dalton Run w/o symmetry
AtomTypes=1 Charge=0 Cartesian
Charge=7.0 Atoms=2
N 0.0000000 0.0000000000 0.000
N 0.00000000 0.0000000000 1.300
*******************************************************************
*********** 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: 0.05 seconds
Total wall time used in HERMIT: 0.03 seconds
.----------------------------------.
| End of Integral Section (HERMIT) |
`----------------------------------'
.--------------------------------------------.
| Starting in Wave Function Section (SIRIUS) |
`--------------------------------------------'
NCCEXCI for singlet: 3 3 3 3 3 3 3 3
NCCEXCI for triplet: 3 3 3 3 3 3 3 3
*** Output from Huckel module :
Using EWMO model: F
Using EHT model: T
Number of Huckel orbitals each symmetry: 3 1 1 0 3 1 1 0
Huckel EHT eigenvalues for symmetry : 1
-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 09:02:59 2019
Host name : nazare077.cluster
Title lines from ".mol" input file:
N2/Scan
Dalton Run w/o symmetry
Print level on unit LUPRI = 2 is 0
Print level on unit LUW4 = 2 is 5
@ (Integral direct) CC calculation.
@ This is a combination run starting with
@ a restricted, closed shell Hartree-Fock calculation
Initial molecular orbitals are obtained according to
".MOSTART EHT " input option
Wave function specification
============================
For the specification of the Coupled Cluster: see later.
@ Wave function type --- CC ---
@ Number of closed shell electrons 14
@ Number of electrons in active shells 0
@ Total charge of the molecule 0
@ Spin multiplicity and 2 M_S 1 0
@ Total number of symmetries 8 (point group: D2h)
@ Reference state symmetry 1 (irrep name : Ag )
Orbital specifications
======================
@ Abelian symmetry species All | 1 2 3 4 5 6 7 8
@ | Ag B3u B2u B1g B1u B2g B3g Au
--- | --- --- --- --- --- --- --- ---
@ Total number of orbitals 30 | 8 3 3 1 8 3 3 1
@ Number of basis functions 30 | 8 3 3 1 8 3 3 1
** Automatic occupation of RHF orbitals **
-- Initial occupation of symmetries is determined from extended Huckel guess.
-- Initial occupation of symmetries is :
@ Occupied SCF orbitals 7 | 3 1 1 0 2 0 0 0
Maximum number of Fock iterations 0
Maximum number of DIIS iterations 60
Maximum number of QC-SCF iterations 60
Threshold for SCF convergence 1.00D-06
Changes of defaults for CC:
---------------------------
-Iterative triple excitations included
-Implicit frozen core calculation
-Excitation energies calculated
***********************************************
***** DIIS acceleration of SCF iterations *****
***********************************************
C1-DIIS algorithm; max error vectors = 8
Automatic occupation of symmetries with 14 electrons.
Iter Total energy Error norm Delta(E) SCF occupation
-----------------------------------------------------------------------------
Calculating AOSUPINT
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
Threshold for discarding integrals : 1.00D-12 )
@ 1 -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 : 0.020 0.005
.-----------------------------------.
| --- 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 09:02:59 2019
Host name : nazare077.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 : 0.04 seconds
Total wall time used in SIRIUS : 0.01 seconds
Date and time (Linux) : Wed Oct 9 09:02:59 2019
Host name : nazare077.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
NOTE: 1 warnings have been issued.
Check output, result, and error files for "WARNING".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
I am freezing!
Freezing HF-orbital 1 of symmetry 1 and with orbital energy -15.7028
Freezing HF-orbital 16 of symmetry 5 and with orbital energy -15.5967
In total frozen-core per symmetry-class: 1 0 0 0 1 0 0 0
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 20
Number of t2 amplitudes : 981
Total number of amplitudes in ccsd : 1001
Iter. 1: Coupled cluster MP2 energy : -107.6968272681898071
Iter. 1: Coupled cluster CC2 energy : -107.6968194388976201
Iter. 2: Coupled cluster CC2 energy : -107.6974701533554253
Iter. 3: Coupled cluster CC2 energy : -107.6975005093070195
Iter. 4: Coupled cluster CC2 energy : -107.6974967072681721
Iter. 5: Coupled cluster CC2 energy : -107.6974968011007121
Iter. 6: Coupled cluster CC2 energy : -107.6974968400964343
Iter. 7: Coupled cluster CC2 energy : -107.6974968389294958
CC2 energy converged to within 0.10D-07 is -107.697496838929
Final 2-norm of the CC vector function: 5.82753337D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -107.4802994118
Total MP2 energy: -107.6968272682
Total CC2 energy: -107.6974968389
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC2 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1001
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 15
Start vector guessed from diagonal
... selected element no. 6
Start vector guessed from diagonal
... selected element no. 7
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8938304564 24.3223639671
2 0.9748252683 26.5263449125
3 1.1016987266 29.9787473332
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -106.803666382550887
@@ 1 2 -106.722671570658633
@@ 1 3 -106.595798112328012
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 24.3224 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4492 %
Double Excitation Contribution : 2.5508 %
||T1||/||T2|| : 6.1809
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 6 | | -0.212129 |
| 5 5 | 1 1 | 15 | | 0.941815 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 1 2 | 15 6 | 111 | -0.043410 |
| 5 1 5 1 | 1 2 1 2 | 15 7 | 112 | -0.033679 |
| 5 5 5 5 | 1 1 1 1 | 15 15 | 120 | 0.047305 |
| 6 5 2 1 | 1 1 1 2 | 13 7 | 505 | 0.050587 |
| 6 5 2 1 | 2 1 1 2 | 14 7 | 518 | -0.036523 |
| 7 5 3 1 | 1 1 1 2 | 16 7 | 547 | 0.050587 |
| 7 5 3 1 | 2 1 1 2 | 17 7 | 563 | -0.036523 |
| 1 5 5 1 | 2 1 1 2 | 20 7 | 617 | -0.038353 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9729
Printed all single excitations greater than 0.197433
Printed all double excitations greater than 0.031942
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.5263 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6414 %
Double Excitation Contribution : 3.3586 %
||T1||/||T2|| : 5.3641
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 6 | | 0.934331 |
| 5 5 | 1 1 | 15 | | 0.237352 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 7 6 | 27 | -0.040006 |
| 6 5 2 1 | 1 1 1 2 | 13 7 | 505 | 0.041151 |
| 7 5 3 1 | 1 1 1 2 | 16 7 | 547 | 0.041151 |
| 1 5 5 1 | 1 1 1 2 | 19 7 | 598 | 0.040184 |
| 1 6 5 2 | 1 1 1 1 | 19 13 | 604 | 0.063123 |
| 1 6 5 2 | 1 2 1 1 | 19 14 | 605 | -0.041256 |
| 1 7 5 3 | 1 1 1 1 | 19 16 | 607 | 0.063123 |
| 1 7 5 3 | 1 2 1 1 | 19 17 | 608 | -0.041256 |
| 1 1 5 5 | 2 1 1 1 | 20 19 | 629 | -0.045456 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9743
Printed all single excitations greater than 0.196613
Printed all double excitations greater than 0.036653
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.9787 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9772 %
Double Excitation Contribution : 3.0228 %
||T1||/||T2|| : 5.6641
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 7 | | 0.957222 |
+-----------------------------------------------------------------------------+
| 6 2 5 1 | 1 1 1 2 | 11 3 | 268 | 0.039795 |
| 7 3 5 1 | 1 1 1 2 | 11 3 | 359 | 0.039795 |
| 1 6 5 2 | 2 1 1 1 | 20 13 | 623 | 0.055099 |
| 1 6 5 2 | 2 2 1 1 | 20 14 | 624 | -0.039565 |
| 1 7 5 3 | 2 1 1 1 | 20 16 | 626 | 0.055099 |
| 1 7 5 3 | 2 2 1 1 | 20 17 | 627 | -0.039565 |
| 1 1 5 5 | 2 2 1 1 | 20 20 | 630 | -0.043087 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9646
Printed all single excitations greater than 0.196954
Printed all double excitations greater than 0.034772
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 1982
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 15
Start vector guessed from diagonal
... selected element no. 6
Start vector guessed from diagonal
... selected element no. 7
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7907462407 21.5172997696
2 0.9571946558 26.0465915421
3 1.0137443901 27.5853880910
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -106.906750598182001
@@ 1 2 -106.740302183150376
@@ 1 3 -106.683752448782542
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 : 99.5943 %
Double Excitation Contribution (+/-): 0.1173 % / 0.2884 %
||T1||/||T2|| : 15.6681
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 6 | | -0.470991 |
| 5 5 | 1 1 | 15 | | 0.851801 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 505 | 0.015412 |
| 7 5 3 1 | 1 1 1 2 | 16 7 | (-) 547 | 0.015412 |
| 1 5 5 1 | 2 1 1 2 | 20 7 | (-) 617 | -0.014455 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9737
Printed all single excitations greater than 0.199594
Printed all double excitations greater than 0.012739
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.0466 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7362 %
Double Excitation Contribution (+/-): 0.3893 % / 0.8745 %
||T1||/||T2|| : 8.8390
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 6 | | 0.878728 |
| 5 5 | 1 1 | 15 | | 0.442930 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 1 2 | 15 6 | (-) 111 | 0.028261 |
| 6 1 5 2 | 1 1 1 1 | 11 5 | (+) 270 | -0.022812 |
| 7 1 5 3 | 1 1 1 1 | 11 6 | (+) 362 | -0.022812 |
| 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 505 | 0.025512 |
| 7 5 3 1 | 1 1 1 2 | 16 7 | (-) 547 | 0.025512 |
| 1 6 5 2 | 1 1 1 1 | 19 13 | (-) 604 | -0.031514 |
| 1 7 5 3 | 1 1 1 1 | 19 16 | (-) 607 | -0.031514 |
| 1 1 5 5 | 2 1 1 1 | 20 19 | (-) 629 | -0.023418 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9869
Printed all single excitations greater than 0.198732
Printed all double excitations greater than 0.022484
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.5854 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0334 %
Double Excitation Contribution (+/-): 0.3307 % / 0.6359 %
||T1||/||T2|| : 10.1220
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 7 | | 0.904250 |
| 2 2 | 1 1 | 11 | | -0.235501 |
| 3 3 | 1 1 | 13 | | -0.235501 |
| 5 5 | 1 1 | 15 | | 0.229388 |
+-----------------------------------------------------------------------------+
| 1 5 5 1 | 2 1 1 2 | 20 7 | (-) 617 | -0.020280 |
| 1 6 5 2 | 2 1 1 1 | 20 13 | (-) 623 | -0.025912 |
| 1 7 5 3 | 2 1 1 1 | 20 16 | (-) 626 | -0.025912 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9914
Printed all single excitations greater than 0.199031
Printed all double excitations greater than 0.019663
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 844
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 11
Start vector guessed from diagonal
... selected element no. 3
Start vector guessed from diagonal
... selected element no. 5
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6764370630 18.4067888150
2 0.9121612720 24.8211708335
3 1.2138644325 33.0309314503
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -107.021059775936010
@@ 2 2 -106.785335566942010
@@ 2 3 -106.483632406474200
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.4068 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2725 %
Double Excitation Contribution : 2.7275 %
||T1||/||T2|| : 5.9720
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 1 | 11 | | 0.977873 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.074489 |
| 5 5 2 1 | 2 6 1 1 | 8 6 | 434 | -0.040874 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | 0.057200 |
| 5 5 2 1 | 5 6 1 1 | 11 6 | 437 | -0.039582 |
| 2 5 5 1 | 1 6 1 1 | 14 6 | 440 | -0.046401 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9851
Printed all single excitations greater than 0.197254
Printed all double excitations greater than 0.033030
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.8212 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4448 %
Double Excitation Contribution : 2.5552 %
||T1||/||T2|| : 6.1754
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 3 | | 0.981724 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 4 4 1 1 | 8 4 | 47 | -0.055333 |
| 6 1 1 5 | 1 4 1 1 | 1 22 | 667 | -0.037508 |
| 6 1 1 5 | 1 4 2 1 | 4 22 | 670 | -0.043754 |
| 5 1 2 5 | 6 3 1 1 | 12 21 | 663 | 0.052661 |
| 8 1 3 5 | 1 3 1 1 | 13 21 | 664 | -0.037306 |
| 2 1 5 5 | 2 3 1 1 | 15 21 | 666 | 0.053396 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9885
Printed all single excitations greater than 0.197428
Printed all double excitations greater than 0.031970
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 33.0309 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4910 %
Double Excitation Contribution : 2.5090 %
||T1||/||T2|| : 6.2335
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 5 | | 0.983317 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 3 1 2 | 2 8 | 93 | 0.046391 |
| 2 1 1 1 | 2 3 2 2 | 4 8 | 95 | 0.054151 |
| 1 1 2 1 | 4 2 1 2 | 8 7 | 86 | -0.060217 |
| 6 1 5 1 | 3 2 1 2 | 13 7 | 91 | 0.056510 |
| 5 5 2 1 | 1 5 1 2 | 7 11 | 508 | 0.033243 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9899
Printed all single excitations greater than 0.197475
Printed all double excitations greater than 0.031679
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 1675
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 11
Start vector guessed from diagonal
... selected element no. 3
Start vector guessed from diagonal
... selected element no. 5
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5704311233 15.5222204606
2 0.8836812577 24.0461902211
3 1.1948415856 32.5132934571
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -107.127065715660393
@@ 2 2 -106.813815581277694
@@ 2 3 -106.502655253281119
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.5222 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3931 %
Double Excitation Contribution (+/-): 0.1539 % / 0.4530 %
||T1||/||T2|| : 12.7978
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 1 | 11 | | 0.982113 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.017517 |
| 5 5 2 1 | 2 6 1 1 | 8 6 | (-) 434 | 0.017742 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | 0.017711 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | -0.025871 |
| 5 5 2 1 | 5 6 1 1 | 11 6 | (-) 437 | 0.018591 |
| 2 5 5 1 | 1 6 1 1 | 14 6 | (-) 440 | 0.020278 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9833
Printed all single excitations greater than 0.199392
Printed all double excitations greater than 0.015580
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.0462 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2555 %
Double Excitation Contribution (+/-): 0.2062 % / 0.5383 %
||T1||/||T2|| : 11.5462
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 3 | | 0.988329 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 1 3 2 1 | 3 17 | (+) 211 | -0.018899 |
| 6 1 1 5 | 1 4 1 1 | 1 22 | (-) 667 | 0.018344 |
| 6 1 1 5 | 1 4 2 1 | 4 22 | (-) 670 | 0.021186 |
| 5 1 2 5 | 6 3 1 1 | 12 21 | (-) 663 | -0.026269 |
| 8 1 3 5 | 1 3 1 1 | 13 21 | (-) 664 | 0.018061 |
| 2 1 5 5 | 2 3 1 1 | 15 21 | (-) 666 | -0.026354 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9898
Printed all single excitations greater than 0.199254
Printed all double excitations greater than 0.017257
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 32.5133 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3157 %
Double Excitation Contribution (+/-): 0.1584 % / 0.5259 %
||T1||/||T2|| : 12.0474
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 5 | | 0.987898 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 3 1 2 | 2 8 | (+) 93 | 0.019410 |
| 2 1 1 1 | 2 3 1 2 | 2 8 | (-) 93 | -0.023093 |
| 2 1 1 1 | 2 3 2 2 | 4 8 | (-) 95 | -0.026861 |
| 1 1 2 1 | 4 2 1 2 | 8 7 | (-) 86 | 0.022212 |
| 6 1 5 1 | 3 2 1 2 | 13 7 | (-) 91 | -0.024801 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9893
Printed all single excitations greater than 0.199315
Printed all double excitations greater than 0.016544
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 844
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 11
Start vector guessed from diagonal
... selected element no. 3
Start vector guessed from diagonal
... selected element no. 6
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6764370630 18.4067888150
2 0.9121612720 24.8211708335
3 1.2138644325 33.0309314503
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -107.021059775935996
@@ 3 2 -106.785335566941995
@@ 3 3 -106.483632406474200
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.4068 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2725 %
Double Excitation Contribution : 2.7275 %
||T1||/||T2|| : 5.9720
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 1 | 11 | | 0.977873 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.057200 |
| 5 5 3 1 | 1 6 1 1 | 8 6 | 434 | -0.039582 |
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | 0.074489 |
| 5 5 3 1 | 4 6 1 1 | 11 6 | 437 | -0.040874 |
| 3 5 5 1 | 1 6 1 1 | 14 6 | 440 | -0.046401 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9851
Printed all single excitations greater than 0.197254
Printed all double excitations greater than 0.033030
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.8212 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4448 %
Double Excitation Contribution : 2.5552 %
||T1||/||T2|| : 6.1754
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 3 | | 0.981724 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 3 4 1 1 | 8 4 | 47 | -0.055333 |
| 7 1 1 5 | 1 4 1 1 | 1 22 | 667 | -0.037306 |
| 7 1 1 5 | 1 4 2 1 | 4 22 | 670 | -0.043754 |
| 5 1 3 5 | 5 3 1 1 | 12 21 | 663 | 0.053396 |
| 5 1 3 5 | 6 3 1 1 | 13 21 | 664 | -0.037508 |
| 3 1 5 5 | 2 3 1 1 | 15 21 | 666 | 0.052661 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9885
Printed all single excitations greater than 0.197428
Printed all double excitations greater than 0.031970
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 33.0309 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4910 %
Double Excitation Contribution : 2.5090 %
||T1||/||T2|| : 6.2335
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 6 | | 0.983317 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 4 1 2 | 2 9 | 106 | -0.060217 |
| 1 1 3 1 | 2 4 1 2 | 7 9 | 111 | 0.046391 |
| 1 1 3 1 | 4 4 1 2 | 9 9 | 113 | 0.056510 |
| 7 1 5 1 | 1 4 1 2 | 11 9 | 115 | 0.054151 |
| 3 5 5 1 | 2 6 1 2 | 15 12 | 531 | 0.033243 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9899
Printed all single excitations greater than 0.197475
Printed all double excitations greater than 0.031679
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 1675
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 11
Start vector guessed from diagonal
... selected element no. 3
Start vector guessed from diagonal
... selected element no. 6
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5704311233 15.5222204606
2 0.8836812577 24.0461902211
3 1.1948415856 32.5132934571
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -107.127065715660393
@@ 3 2 -106.813815581277680
@@ 3 3 -106.502655253281119
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.5222 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3931 %
Double Excitation Contribution (+/-): 0.1539 % / 0.4530 %
||T1||/||T2|| : 12.7978
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 1 | 11 | | 0.982113 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.025871 |
| 5 5 3 1 | 1 6 1 1 | 8 6 | (-) 434 | 0.018591 |
| 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | -0.017517 |
| 5 5 3 1 | 4 6 1 1 | 11 6 | (-) 437 | 0.017742 |
| 3 5 5 1 | 1 6 1 1 | 14 6 | (-) 440 | 0.020278 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | -0.017711 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9833
Printed all single excitations greater than 0.199392
Printed all double excitations greater than 0.015580
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.0462 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2555 %
Double Excitation Contribution (+/-): 0.2062 % / 0.5383 %
||T1||/||T2|| : 11.5462
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 3 | | 0.988329 |
+-----------------------------------------------------------------------------+
| 4 5 2 5 | 1 3 1 1 | 5 17 | (+) 213 | -0.018899 |
| 7 1 1 5 | 1 4 1 1 | 1 22 | (-) 667 | 0.018061 |
| 7 1 1 5 | 1 4 2 1 | 4 22 | (-) 670 | 0.021186 |
| 5 1 3 5 | 5 3 1 1 | 12 21 | (-) 663 | -0.026354 |
| 5 1 3 5 | 6 3 1 1 | 13 21 | (-) 664 | 0.018344 |
| 3 1 5 5 | 2 3 1 1 | 15 21 | (-) 666 | -0.026269 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9898
Printed all single excitations greater than 0.199254
Printed all double excitations greater than 0.017257
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 32.5133 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3157 %
Double Excitation Contribution (+/-): 0.1584 % / 0.5259 %
||T1||/||T2|| : 12.0474
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 6 | | 0.987898 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 4 1 2 | 2 9 | (-) 106 | 0.022212 |
| 1 1 3 1 | 2 4 1 2 | 7 9 | (-) 111 | -0.023093 |
| 1 1 3 1 | 4 4 1 2 | 9 9 | (-) 113 | -0.024801 |
| 7 1 5 1 | 1 4 1 2 | 11 9 | (-) 115 | -0.026861 |
| 4 1 1 2 | 1 5 1 1 | 1 9 | (+) 317 | -0.019410 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9893
Printed all single excitations greater than 0.199315
Printed all double excitations greater than 0.016544
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 748
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 5
Start vector guessed from diagonal
... selected element no. 3
Start vector guessed from diagonal
... selected element no.148
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.1448658761 31.1533852228
2 1.1498523143 31.2890731098
3 1.7834841344 48.5310720128
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.552630962850884
@@ 4 2 -106.547644524603200
@@ 4 3 -105.914012704557777
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 31.1534 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0954 %
Double Excitation Contribution : 1.9046 %
||T1||/||T2|| : 7.1767
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 5 | | 0.700329 |
| 3 2 | 1 1 | 3 | | 0.700329 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 3 2 2 | 2 8 | 220 | 0.034378 |
| 3 1 2 1 | 2 3 1 2 | 4 8 | 222 | 0.031305 |
| 4 3 1 3 | 1 2 2 1 | 2 14 | 262 | 0.034378 |
| 8 3 5 3 | 1 1 1 1 | 7 13 | 260 | 0.031305 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9926
Printed all single excitations greater than 0.198086
Printed all double excitations greater than 0.027601
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 31.2891 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1882 %
Double Excitation Contribution : 1.8118 %
||T1||/||T2|| : 7.3616
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 5 | | -0.700670 |
| 3 2 | 1 1 | 3 | | 0.700670 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 3 2 2 | 2 8 | 220 | 0.029554 |
| 3 1 2 1 | 2 3 1 2 | 4 8 | 222 | 0.029554 |
| 4 3 1 3 | 1 2 2 1 | 2 14 | 262 | -0.029554 |
| 8 3 5 3 | 1 1 1 1 | 7 13 | 260 | -0.029554 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9927
Printed all single excitations greater than 0.198180
Printed all double excitations greater than 0.026921
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 48.5311 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6949 %
Double Excitation Contribution : 3.3051 %
||T1||/||T2|| : 5.4089
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 2 | | 0.980741 |
+-----------------------------------------------------------------------------+
| 7 6 1 1 | 1 1 2 2 | 4 4 | 358 | -0.105411 |
| 8 1 1 5 | 1 5 2 1 | 2 23 | 734 | 0.049956 |
| 6 1 3 5 | 3 4 1 1 | 8 22 | 731 | 0.049956 |
| 6 1 3 5 | 1 5 1 1 | 6 23 | 738 | -0.040660 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9898
Printed all single excitations greater than 0.196667
Printed all double excitations greater than 0.036360
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 1489
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 5
Start vector guessed from diagonal
... selected element no. 3
Start vector guessed from diagonal
... selected element no.889
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.1228622340 30.5546356644
2 1.1514077651 31.3313990787
3 1.7666115205 48.0719448337
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.574634604921627
@@ 4 2 -106.546089073821605
@@ 4 3 -105.930885318441312
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 30.5546 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4804 %
Double Excitation Contribution (+/-): 0.1212 % / 0.3984 %
||T1||/||T2|| : 13.8369
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 5 | | 0.705189 |
| 3 2 | 1 1 | 3 | | 0.705189 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.004066 |
| 3 2 1 1 | 1 1 2 1 | 3 1 | (-) 3 | 0.003530 |
| 3 2 1 1 | 2 1 2 1 | 4 1 | (-) 4 | -0.003965 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 14 | -0.004066 |
| 3 2 1 1 | 1 1 1 2 | 1 3 | (-) 27 | -0.003530 |
| 3 2 1 1 | 2 1 1 2 | 2 3 | (+) 28 | -0.003568 |
| 3 2 1 1 | 2 1 2 2 | 4 3 | (-) 30 | -0.003022 |
| 3 2 1 1 | 1 2 1 2 | 1 4 | (+) 40 | 0.003568 |
| 3 2 1 1 | 1 2 1 2 | 1 4 | (-) 40 | 0.003965 |
| 3 2 1 1 | 1 2 2 2 | 3 4 | (-) 42 | 0.003022 |
| 4 2 2 1 | 1 1 1 2 | 5 3 | (-) 31 | 0.003807 |
| 1 2 3 1 | 2 1 1 1 | 7 1 | (-) 7 | 0.007847 |
| 1 2 3 1 | 5 1 1 1 | 10 1 | (+) 10 | 0.005678 |
| 1 2 3 1 | 5 1 1 1 | 10 1 | (-) 10 | -0.009654 |
| 1 2 3 1 | 1 1 1 2 | 6 3 | (-) 32 | -0.005437 |
| 1 2 3 1 | 5 1 1 2 | 10 3 | (-) 36 | -0.003644 |
| 7 2 5 1 | 1 1 1 1 | 11 1 | (+) 11 | 0.006036 |
| 7 2 5 1 | 1 1 1 1 | 11 1 | (-) 11 | -0.009033 |
| 7 2 5 1 | 2 1 1 1 | 12 1 | (-) 12 | 0.005312 |
| 7 2 5 1 | 1 1 1 2 | 11 3 | (-) 37 | -0.009382 |
| 7 2 5 1 | 2 1 1 2 | 12 3 | (-) 38 | 0.003892 |
| 3 1 1 2 | 1 1 1 1 | 1 5 | (+) 53 | 0.005678 |
| 3 1 1 2 | 1 1 1 1 | 1 5 | (-) 53 | 0.009654 |
| 3 1 1 2 | 1 1 2 1 | 3 5 | (-) 55 | 0.003644 |
| 3 1 1 2 | 1 2 2 1 | 3 6 | (-) 68 | -0.003807 |
| 3 1 1 2 | 1 3 2 1 | 3 7 | (-) 81 | 0.005437 |
| 3 1 1 2 | 1 4 1 1 | 1 8 | (-) 92 | 0.007847 |
| 1 1 3 2 | 1 1 1 1 | 6 5 | (-) 58 | 0.004379 |
| 1 1 3 2 | 2 3 1 1 | 7 7 | (-) 85 | 0.006294 |
| 1 1 3 2 | 5 3 1 1 | 10 7 | (-) 88 | -0.004379 |
| 1 1 3 2 | 1 4 1 1 | 6 8 | (+) 97 | 0.008740 |
| 1 1 3 2 | 1 4 1 1 | 6 8 | (-) 97 | 0.006294 |
| 7 1 5 2 | 1 2 1 1 | 11 6 | (+) 76 | -0.004454 |
| 7 1 5 2 | 1 3 1 1 | 11 7 | (+) 89 | 0.008572 |
| 7 1 5 2 | 1 3 1 1 | 11 7 | (-) 89 | -0.009991 |
| 3 6 1 5 | 1 1 1 1 | 1 11 | (+) 131 | 0.006036 |
| 3 6 1 5 | 1 1 1 1 | 1 11 | (-) 131 | 0.009033 |
| 3 6 1 5 | 1 1 2 1 | 3 11 | (-) 133 | 0.009382 |
| 3 6 1 5 | 1 2 1 1 | 1 12 | (-) 144 | -0.005312 |
| 3 6 1 5 | 1 2 2 1 | 3 12 | (-) 146 | -0.003892 |
| 4 6 2 5 | 1 1 1 1 | 5 11 | (+) 135 | -0.004454 |
| 1 6 3 5 | 1 1 1 1 | 6 11 | (+) 136 | 0.008572 |
| 1 6 3 5 | 1 1 1 1 | 6 11 | (-) 136 | 0.009991 |
| 4 1 1 1 | 1 2 1 2 | 1 7 | (+) 212 | 0.004251 |
| 4 1 1 1 | 1 2 1 2 | 1 7 | (-) 212 | 0.005448 |
| 4 1 1 1 | 1 2 2 2 | 2 7 | (+) 213 | -0.004355 |
| 4 1 1 1 | 1 3 2 2 | 2 8 | (-) 220 | -0.013764 |
| 4 1 1 1 | 1 4 1 2 | 1 9 | (-) 226 | 0.003361 |
| 4 1 1 1 | 1 4 2 2 | 2 9 | (-) 227 | 0.003679 |
| 3 1 2 1 | 2 2 1 2 | 4 7 | (+) 215 | -0.009414 |
| 3 1 2 1 | 2 2 1 2 | 4 7 | (-) 215 | 0.010814 |
| 3 1 2 1 | 1 3 1 2 | 3 8 | (-) 221 | 0.003265 |
| 3 1 2 1 | 2 3 1 2 | 4 8 | (-) 222 | -0.012231 |
| 2 1 3 1 | 2 1 1 2 | 6 6 | (+) 210 | 0.005461 |
| 2 1 3 1 | 1 2 1 2 | 5 7 | (+) 216 | -0.002981 |
| 2 1 3 1 | 1 2 1 2 | 5 7 | (-) 216 | 0.008266 |
| 2 1 3 1 | 2 3 1 2 | 6 8 | (+) 224 | 0.008060 |
| 2 1 3 1 | 2 3 1 2 | 6 8 | (-) 224 | -0.011562 |
| 8 1 5 1 | 1 1 1 2 | 7 6 | (+) 211 | -0.003593 |
| 8 1 5 1 | 1 1 1 2 | 7 6 | (-) 211 | 0.004606 |
| 8 1 5 1 | 1 2 1 2 | 7 7 | (-) 218 | -0.003297 |
| 8 1 5 1 | 1 3 1 2 | 7 8 | (+) 225 | -0.005024 |
| 8 1 5 1 | 1 3 1 2 | 7 8 | (-) 225 | 0.006722 |
| 3 2 2 2 | 2 2 1 1 | 4 12 | (+) 250 | 0.005461 |
| 2 2 3 2 | 1 2 1 1 | 5 12 | (+) 251 | -0.003593 |
| 2 2 3 2 | 1 2 1 1 | 5 12 | (-) 251 | 0.004606 |
| 2 2 3 2 | 2 2 1 1 | 6 12 | (+) 252 | -0.004251 |
| 2 2 3 2 | 2 2 1 1 | 6 12 | (-) 252 | -0.005448 |
| 8 2 5 2 | 1 2 1 1 | 7 12 | (+) 253 | -0.004355 |
| 4 3 1 3 | 1 1 2 1 | 2 13 | (+) 255 | -0.009414 |
| 4 3 1 3 | 1 1 2 1 | 2 13 | (-) 255 | 0.010814 |
| 4 3 1 3 | 1 2 2 1 | 2 14 | (-) 262 | -0.013764 |
| 3 3 2 3 | 1 1 1 1 | 3 13 | (+) 256 | -0.002981 |
| 3 3 2 3 | 1 1 1 1 | 3 13 | (-) 256 | 0.008266 |
| 3 3 2 3 | 1 2 1 1 | 3 14 | (-) 263 | 0.003265 |
| 3 3 2 3 | 2 2 1 1 | 4 14 | (+) 264 | 0.008060 |
| 3 3 2 3 | 2 2 1 1 | 4 14 | (-) 264 | -0.011562 |
| 2 3 3 3 | 1 1 1 1 | 5 13 | (-) 258 | -0.003297 |
| 2 3 3 3 | 1 2 1 1 | 5 14 | (+) 265 | -0.005024 |
| 2 3 3 3 | 1 2 1 1 | 5 14 | (-) 265 | 0.006722 |
| 2 3 3 3 | 2 2 1 1 | 6 14 | (-) 266 | 0.003361 |
| 8 3 5 3 | 1 1 1 1 | 7 13 | (-) 260 | -0.012231 |
| 8 3 5 3 | 1 2 1 1 | 7 14 | (-) 267 | -0.003679 |
| 5 6 3 1 | 1 1 1 2 | 8 4 | (-) 362 | 0.003381 |
| 3 6 5 1 | 1 1 1 1 | 14 1 | (-) 323 | 0.002999 |
| 3 6 5 1 | 1 1 1 2 | 14 4 | (-) 368 | 0.008350 |
| 3 6 5 1 | 1 2 1 2 | 14 5 | (-) 383 | -0.003878 |
| 7 5 1 2 | 1 3 2 1 | 4 9 | (-) 433 | -0.003381 |
| 3 5 5 2 | 1 1 1 1 | 14 7 | (-) 413 | 0.003235 |
| 7 2 1 5 | 1 1 1 1 | 1 14 | (-) 505 | -0.002999 |
| 7 2 1 5 | 1 1 2 1 | 4 14 | (-) 508 | -0.008350 |
| 7 2 1 5 | 2 1 2 1 | 5 14 | (-) 509 | 0.003878 |
| 5 2 3 5 | 6 1 1 1 | 13 14 | (-) 517 | -0.003235 |
| 3 2 5 5 | 2 1 1 1 | 15 14 | (-) 519 | -0.003836 |
| 3 2 5 5 | 1 2 1 1 | 14 15 | (-) 533 | 0.003836 |
| 8 5 1 1 | 1 2 2 2 | 2 8 | (-) 599 | -0.004032 |
| 8 5 1 1 | 1 4 1 2 | 1 10 | (-) 616 | -0.005954 |
| 8 5 1 1 | 1 4 2 2 | 2 10 | (-) 617 | 0.004576 |
| 7 5 2 1 | 2 4 1 2 | 4 10 | (-) 619 | -0.007532 |
| 7 5 2 1 | 3 4 1 2 | 5 10 | (-) 620 | 0.005702 |
| 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | -0.003501 |
| 6 5 3 1 | 3 4 1 2 | 8 10 | (-) 623 | 0.003395 |
| 4 5 5 1 | 1 1 1 2 | 9 7 | (+) 597 | -0.006257 |
| 8 6 1 2 | 1 1 1 1 | 1 13 | (-) 643 | 0.003160 |
| 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | -0.003501 |
| 6 6 3 2 | 3 3 1 1 | 8 15 | (-) 668 | -0.004032 |
| 8 7 1 3 | 1 3 1 1 | 1 18 | (-) 688 | -0.005954 |
| 8 7 1 3 | 1 3 2 1 | 2 18 | (-) 689 | 0.004576 |
| 7 7 2 3 | 3 3 1 1 | 5 18 | (-) 692 | 0.003395 |
| 6 7 3 3 | 2 2 1 1 | 7 17 | (+) 685 | 0.006257 |
| 6 7 3 3 | 2 2 1 1 | 7 17 | (-) 685 | -0.007532 |
| 6 7 3 3 | 3 2 1 1 | 8 17 | (-) 686 | 0.005702 |
| 7 1 2 5 | 2 2 1 1 | 4 20 | (-) 709 | 0.003160 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9996
Printed all single excitations greater than 0.199480
Printed all double excitations greater than 0.002883
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 31.3314 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4243 %
Double Excitation Contribution (+/-): 0.1233 % / 0.4524 %
||T1||/||T2|| : 13.1412
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 5 | | -0.705066 |
| 3 2 | 1 1 | 3 | | 0.705066 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 3 2 2 | 2 8 | (-) 220 | -0.016434 |
| 4 3 1 3 | 1 2 2 1 | 2 14 | (-) 262 | 0.016434 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9974
Printed all single excitations greater than 0.199423
Printed all double excitations greater than 0.015175
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 48.0719 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3608 %
Double Excitation Contribution (+/-): 0.1673 % / 0.4718 %
||T1||/||T2|| : 12.4681
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 2 | | 0.992966 |
+-----------------------------------------------------------------------------+
| 7 1 5 2 | 1 1 1 1 | 11 5 | (+) 63 | -0.016955 |
| 1 6 3 5 | 5 1 1 1 | 10 11 | (+) 140 | -0.016955 |
| 8 1 1 5 | 1 5 2 1 | 2 23 | (-) 734 | -0.024452 |
| 7 1 2 5 | 1 5 1 1 | 3 23 | (-) 735 | 0.017554 |
| 6 1 3 5 | 3 4 1 1 | 8 22 | (-) 731 | -0.024452 |
| 6 1 3 5 | 1 5 1 1 | 6 23 | (-) 738 | 0.020185 |
| 4 1 5 5 | 1 4 1 1 | 9 22 | (-) 732 | 0.017554 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9944
Printed all single excitations greater than 0.199360
Printed all double excitations greater than 0.015990
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 936
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 7
Start vector guessed from diagonal
... selected element no. 13
Start vector guessed from diagonal
... selected element no. 16
SYMMETRY CLASS NR. 5
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8661801339 23.5699604182
2 0.8685279848 23.6338486902
3 0.9611776058 26.1549731243
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -106.831316705043051
@@ 5 2 -106.828968854177987
@@ 5 3 -106.736319233171002
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.5700 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0593 %
Double Excitation Contribution : 1.9407 %
||T1||/||T2|| : 7.1083
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 13 | | 0.692298 |
| 7 3 | 1 1 | 16 | | -0.692298 |
+-----------------------------------------------------------------------------+
| 1 2 5 2 | 3 1 1 1 | 21 11 | 251 | 0.032940 |
| 6 3 2 3 | 2 2 1 1 | 14 14 | 313 | -0.032940 |
| 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | 0.035403 |
| 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | -0.035403 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9814
Printed all single excitations greater than 0.198050
Printed all double excitations greater than 0.027862
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.6338 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2767 %
Double Excitation Contribution : 2.7233 %
||T1||/||T2|| : 5.9767
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 1 | 19 | | -0.330668 |
| 5 1 | 1 2 | 7 | | 0.901234 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 5 1 2 2 | 11 6 | 126 | -0.056974 |
| 7 1 3 1 | 1 1 1 2 | 16 6 | 131 | 0.033211 |
| 7 1 3 1 | 3 1 1 2 | 18 6 | 133 | 0.033211 |
| 1 1 5 1 | 2 1 1 2 | 20 6 | 135 | 0.069056 |
| 5 2 1 2 | 2 2 1 1 | 2 12 | 255 | 0.037730 |
| 1 2 5 2 | 4 2 1 1 | 22 12 | 275 | -0.033698 |
| 7 3 3 3 | 1 2 1 1 | 16 14 | 315 | 0.037730 |
| 5 5 1 5 | 4 4 1 1 | 4 18 | 395 | -0.038472 |
| 6 5 2 5 | 1 1 1 1 | 13 15 | 335 | -0.033698 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9687
Printed all single excitations greater than 0.197258
Printed all double excitations greater than 0.033005
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.1550 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0810 %
Double Excitation Contribution : 2.9190 %
||T1||/||T2|| : 5.7670
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 1 | 19 | | 0.793234 |
| 1 5 | 2 1 | 20 | | -0.263010 |
| 6 2 | 1 1 | 13 | | -0.351366 |
| 7 3 | 1 1 | 16 | | -0.351366 |
+-----------------------------------------------------------------------------+
| 7 2 3 2 | 1 1 1 1 | 16 11 | 246 | 0.064498 |
| 5 3 1 3 | 1 2 2 1 | 7 14 | 306 | 0.064498 |
| 5 5 1 5 | 1 3 2 1 | 7 17 | 375 | 0.051792 |
| 7 5 3 5 | 3 3 1 1 | 18 17 | 386 | -0.040049 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9787
Printed all single excitations greater than 0.197059
Printed all double excitations greater than 0.034170
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 1849
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 7
Start vector guessed from diagonal
... selected element no. 13
Start vector guessed from diagonal
... selected element no. 16
SYMMETRY CLASS NR. 5
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7767220825 21.1356830125
2 0.8062967863 21.9404516387
3 0.8249729343 22.4486554769
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -106.920774756382656
@@ 5 2 -106.891200052649808
@@ 5 3 -106.872523904671624
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.1357 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6052 %
Double Excitation Contribution (+/-): 0.1209 % / 0.2739 %
||T1||/||T2|| : 15.8828
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 1 | 19 | | -0.294232 |
| 5 1 | 1 2 | 7 | | 0.476865 |
| 6 2 | 1 1 | 13 | | 0.553920 |
| 7 3 | 1 1 | 16 | | 0.553920 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | -0.002875 |
| 5 1 1 1 | 5 1 2 1 | 11 1 | (-) 11 | 0.002516 |
| 5 1 1 1 | 6 1 1 2 | 6 6 | (-) 121 | -0.002549 |
| 5 1 1 1 | 1 1 2 2 | 7 6 | (+) 122 | -0.002992 |
| 5 1 1 1 | 5 1 2 2 | 11 6 | (-) 126 | 0.005253 |
| 5 1 1 1 | 6 1 2 2 | 12 6 | (-) 127 | 0.007772 |
| 5 1 1 1 | 2 2 2 2 | 8 7 | (-) 146 | 0.003218 |
| 6 1 2 1 | 1 1 1 1 | 13 1 | (-) 13 | 0.002516 |
| 7 1 3 1 | 2 1 1 1 | 17 1 | (+) 17 | 0.002564 |
| 7 1 3 1 | 1 1 1 2 | 16 6 | (-) 131 | -0.009339 |
| 7 1 3 1 | 3 1 1 2 | 18 6 | (-) 133 | -0.009339 |
| 7 1 3 1 | 2 2 1 2 | 17 7 | (-) 155 | -0.006154 |
| 1 1 5 1 | 2 1 1 2 | 20 6 | (-) 135 | -0.005791 |
| 1 1 5 1 | 3 1 1 2 | 21 6 | (-) 136 | 0.006334 |
| 1 1 5 1 | 4 1 1 2 | 22 6 | (+) 137 | -0.004095 |
| 5 2 1 2 | 5 1 2 1 | 11 11 | (+) 241 | 0.002894 |
| 5 2 1 2 | 5 1 2 1 | 11 11 | (-) 241 | -0.003750 |
| 5 2 1 2 | 3 2 1 1 | 3 12 | (-) 256 | 0.004775 |
| 5 2 1 2 | 4 2 1 1 | 4 12 | (-) 257 | 0.003350 |
| 6 2 2 2 | 1 1 1 1 | 13 11 | (+) 243 | 0.003923 |
| 6 2 2 2 | 2 1 1 1 | 14 11 | (+) 244 | -0.003048 |
| 6 2 2 2 | 1 2 1 1 | 13 12 | (-) 266 | 0.005738 |
| 6 2 2 2 | 2 2 1 1 | 14 12 | (+) 267 | -0.003655 |
| 6 2 2 2 | 2 2 1 1 | 14 12 | (-) 267 | 0.003969 |
| 7 2 3 2 | 1 1 1 1 | 16 11 | (+) 246 | -0.005710 |
| 7 2 3 2 | 1 1 1 1 | 16 11 | (-) 246 | 0.007038 |
| 7 2 3 2 | 2 1 1 1 | 17 11 | (-) 247 | 0.003032 |
| 1 2 5 2 | 1 1 1 1 | 19 11 | (+) 249 | 0.003149 |
| 1 2 5 2 | 1 1 1 1 | 19 11 | (-) 249 | -0.003002 |
| 1 2 5 2 | 2 1 1 1 | 20 11 | (-) 250 | -0.002538 |
| 1 2 5 2 | 3 1 1 1 | 21 11 | (-) 251 | -0.010281 |
| 1 2 5 2 | 5 1 1 1 | 23 11 | (-) 253 | -0.008468 |
| 1 2 5 2 | 1 2 1 1 | 19 12 | (-) 272 | 0.002971 |
| 1 2 5 2 | 3 2 1 1 | 21 12 | (-) 274 | 0.002786 |
| 1 2 5 2 | 4 2 1 1 | 22 12 | (-) 275 | -0.011170 |
| 5 3 1 3 | 2 2 1 1 | 2 14 | (+) 301 | 0.002894 |
| 5 3 1 3 | 2 2 1 1 | 2 14 | (-) 301 | -0.003750 |
| 5 3 1 3 | 4 2 1 1 | 4 14 | (+) 303 | -0.003923 |
| 5 3 1 3 | 5 2 1 1 | 5 14 | (+) 304 | -0.003048 |
| 5 3 1 3 | 1 2 2 1 | 7 14 | (+) 306 | -0.005710 |
| 5 3 1 3 | 1 2 2 1 | 7 14 | (-) 306 | 0.007038 |
| 5 3 1 3 | 2 2 2 1 | 8 14 | (-) 307 | 0.003032 |
| 5 3 1 3 | 4 2 2 1 | 10 14 | (+) 309 | 0.003149 |
| 5 3 1 3 | 4 2 2 1 | 10 14 | (-) 309 | -0.003002 |
| 5 3 1 3 | 5 2 2 1 | 11 14 | (-) 310 | -0.002538 |
| 5 3 1 3 | 6 2 2 1 | 12 14 | (+) 311 | 0.007529 |
| 5 3 1 3 | 6 2 2 1 | 12 14 | (-) 311 | -0.008468 |
| 6 3 2 3 | 1 2 1 1 | 13 14 | (+) 312 | -0.005438 |
| 6 3 2 3 | 2 2 1 1 | 14 14 | (-) 313 | -0.010281 |
| 7 3 3 3 | 2 2 1 1 | 17 14 | (-) 316 | 0.004775 |
| 7 3 3 3 | 3 2 1 1 | 18 14 | (-) 317 | 0.003350 |
| 5 5 1 5 | 4 1 1 1 | 4 15 | (-) 326 | 0.005738 |
| 5 5 1 5 | 5 1 1 1 | 5 15 | (+) 327 | -0.003655 |
| 5 5 1 5 | 5 1 1 1 | 5 15 | (-) 327 | 0.003969 |
| 5 5 1 5 | 3 1 2 1 | 9 15 | (+) 331 | 0.004756 |
| 5 5 1 5 | 4 1 2 1 | 10 15 | (+) 332 | 0.003666 |
| 5 5 1 5 | 4 1 2 1 | 10 15 | (-) 332 | 0.002786 |
| 5 5 1 5 | 6 1 2 1 | 12 15 | (-) 334 | 0.002971 |
| 5 5 1 5 | 3 3 1 1 | 3 17 | (-) 371 | 0.004874 |
| 5 5 1 5 | 5 3 1 1 | 5 17 | (-) 373 | 0.004874 |
| 5 5 1 5 | 1 3 2 1 | 7 17 | (-) 375 | 0.003241 |
| 5 5 1 5 | 2 3 2 1 | 8 17 | (-) 376 | -0.003028 |
| 5 5 1 5 | 1 4 1 1 | 1 18 | (-) 392 | 0.003538 |
| 5 5 1 5 | 3 4 1 1 | 3 18 | (-) 394 | 0.003538 |
| 5 5 1 5 | 4 4 1 1 | 4 18 | (-) 395 | -0.006899 |
| 6 5 2 5 | 1 1 1 1 | 13 15 | (-) 335 | -0.011170 |
| 7 5 3 5 | 3 3 1 1 | 18 17 | (-) 386 | 0.002572 |
| 1 5 5 5 | 4 2 1 1 | 22 16 | (-) 367 | -0.003805 |
| 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 461 | -0.003757 |
| 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 462 | 0.003106 |
| 6 2 1 1 | 3 1 1 1 | 3 1 | (-) 463 | 0.002852 |
| 6 2 1 1 | 1 1 2 1 | 4 1 | (-) 464 | -0.003252 |
| 6 2 1 1 | 1 2 1 2 | 1 4 | (-) 506 | 0.003556 |
| 6 2 1 1 | 1 2 2 2 | 4 4 | (-) 509 | -0.003556 |
| 5 2 2 1 | 1 1 1 1 | 7 1 | (-) 467 | 0.007770 |
| 5 2 2 1 | 4 1 1 1 | 10 1 | (-) 470 | -0.007770 |
| 5 2 2 1 | 5 1 1 1 | 11 1 | (-) 471 | -0.004450 |
| 5 2 2 1 | 6 1 1 1 | 12 1 | (-) 472 | 0.004102 |
| 8 2 3 1 | 1 1 1 2 | 13 3 | (-) 503 | -0.002518 |
| 6 1 1 2 | 3 1 1 1 | 3 5 | (-) 523 | -0.005121 |
| 6 1 1 2 | 3 2 2 1 | 6 6 | (+) 541 | -0.007207 |
| 6 1 1 2 | 2 3 2 1 | 5 7 | (+) 555 | -0.002630 |
| 6 1 1 2 | 3 4 1 1 | 3 8 | (+) 568 | 0.003277 |
| 5 1 2 2 | 4 4 1 1 | 10 8 | (+) 575 | 0.003266 |
| 5 1 2 2 | 4 4 1 1 | 10 8 | (-) 575 | -0.003537 |
| 5 1 2 2 | 2 5 1 1 | 8 9 | (-) 588 | -0.005735 |
| 8 1 3 2 | 1 3 1 1 | 13 7 | (+) 563 | 0.004310 |
| 2 1 5 2 | 1 2 1 1 | 14 6 | (+) 549 | -0.009950 |
| 6 6 1 5 | 2 2 1 1 | 2 12 | (-) 627 | 0.005735 |
| 5 6 2 5 | 2 3 1 1 | 8 13 | (+) 648 | -0.003100 |
| 8 6 3 5 | 1 1 1 1 | 13 11 | (+) 623 | 0.005737 |
| 8 6 3 5 | 1 3 1 1 | 13 13 | (-) 653 | 0.003203 |
| 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 656 | -0.003757 |
| 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 657 | 0.003106 |
| 7 3 1 1 | 3 1 1 1 | 3 1 | (-) 658 | 0.002852 |
| 7 3 1 1 | 1 1 2 1 | 4 1 | (-) 659 | -0.003252 |
| 7 3 1 1 | 2 1 2 1 | 5 1 | (-) 660 | -0.007770 |
| 7 3 1 1 | 2 2 1 2 | 2 4 | (-) 702 | -0.003556 |
| 5 3 3 1 | 1 1 1 1 | 8 1 | (-) 663 | -0.007770 |
| 5 3 3 1 | 4 1 1 1 | 11 1 | (-) 666 | -0.004450 |
| 5 3 3 1 | 5 1 1 1 | 12 1 | (-) 667 | 0.004102 |
| 5 3 3 1 | 6 1 1 2 | 13 3 | (-) 698 | -0.002518 |
| 3 3 5 1 | 1 1 1 2 | 14 3 | (-) 699 | -0.003556 |
| 7 4 1 2 | 3 1 1 1 | 3 5 | (-) 718 | -0.005121 |
| 7 1 1 3 | 1 2 2 1 | 4 7 | (+) 749 | -0.007207 |
| 7 1 1 3 | 3 3 1 1 | 3 8 | (+) 763 | -0.002630 |
| 7 1 1 3 | 1 4 1 1 | 1 9 | (+) 776 | 0.003277 |
| 7 1 1 3 | 3 5 2 1 | 6 10 | (-) 796 | 0.005735 |
| 5 1 3 3 | 5 2 1 1 | 12 7 | (+) 757 | -0.009950 |
| 5 1 3 3 | 4 3 1 1 | 11 8 | (+) 771 | 0.004310 |
| 5 1 3 3 | 1 4 1 1 | 8 9 | (+) 783 | 0.003266 |
| 5 1 3 3 | 1 4 1 1 | 8 9 | (-) 783 | -0.003537 |
| 3 1 5 3 | 1 1 1 1 | 14 6 | (-) 744 | 0.005735 |
| 3 1 5 3 | 2 4 1 1 | 15 9 | (+) 790 | -0.005737 |
| 5 7 3 5 | 2 3 1 1 | 9 13 | (+) 844 | -0.003100 |
| 5 7 3 5 | 6 3 1 1 | 13 13 | (-) 848 | 0.003203 |
| 6 4 3 1 | 1 1 1 2 | 6 2 | (+) 865 | -0.003923 |
| 4 3 5 2 | 1 2 1 1 | 9 4 | (+) 886 | -0.003923 |
| 8 2 1 3 | 1 1 2 1 | 2 5 | (+) 888 | -0.007529 |
| 8 2 1 3 | 1 2 1 1 | 1 6 | (+) 896 | -0.003666 |
| 7 2 2 3 | 1 1 1 1 | 3 5 | (+) 889 | 0.005438 |
| 4 2 5 3 | 1 1 1 1 | 9 5 | (+) 895 | -0.004756 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9648
Printed all single excitations greater than 0.199605
Printed all double excitations greater than 0.002513
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.9405 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5058 %
Double Excitation Contribution (+/-): 0.1385 % / 0.3557 %
||T1||/||T2|| : 14.1898
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 1 | 19 | | -0.423549 |
| 5 1 | 1 2 | 7 | | 0.676498 |
| 6 2 | 1 1 | 13 | | -0.400435 |
| 7 3 | 1 1 | 16 | | -0.400435 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 2 2 1 1 | 2 12 | (-) 255 | 0.017203 |
| 7 3 3 3 | 1 2 1 1 | 16 14 | (-) 315 | 0.017203 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9789
Printed all single excitations greater than 0.199505
Printed all double excitations greater than 0.014060
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.4487 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5329 %
Double Excitation Contribution (+/-): 0.1258 % / 0.3413 %
||T1||/||T2|| : 14.5978
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 13 | | 0.690651 |
| 7 3 | 1 1 | 16 | | -0.690651 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 5 1 2 1 | 11 11 | (+) 241 | 0.004808 |
| 5 2 1 2 | 6 1 2 1 | 12 11 | (-) 242 | 0.003606 |
| 5 2 1 2 | 1 2 1 1 | 1 12 | (-) 254 | 0.008069 |
| 5 2 1 2 | 2 2 1 1 | 2 12 | (-) 255 | -0.009311 |
| 5 2 1 2 | 3 2 1 1 | 3 12 | (-) 256 | 0.004395 |
| 5 2 1 2 | 4 2 1 1 | 4 12 | (-) 257 | 0.004397 |
| 6 2 2 2 | 1 1 1 1 | 13 11 | (+) 243 | 0.005075 |
| 6 2 2 2 | 2 1 1 1 | 14 11 | (+) 244 | -0.003847 |
| 6 2 2 2 | 1 2 1 1 | 13 12 | (+) 266 | -0.004092 |
| 6 2 2 2 | 1 2 1 1 | 13 12 | (-) 266 | 0.004682 |
| 6 2 2 2 | 2 2 1 1 | 14 12 | (+) 267 | -0.003853 |
| 6 2 2 2 | 2 2 1 1 | 14 12 | (-) 267 | 0.005481 |
| 7 2 3 2 | 1 1 1 1 | 16 11 | (+) 246 | -0.008240 |
| 7 2 3 2 | 1 1 1 1 | 16 11 | (-) 246 | 0.011194 |
| 7 2 3 2 | 2 1 1 1 | 17 11 | (+) 247 | -0.003528 |
| 7 2 3 2 | 2 1 1 1 | 17 11 | (-) 247 | 0.003619 |
| 7 2 3 2 | 3 2 1 1 | 18 12 | (-) 271 | -0.003796 |
| 1 2 5 2 | 1 1 1 1 | 19 11 | (+) 249 | 0.003425 |
| 1 2 5 2 | 1 1 1 1 | 19 11 | (-) 249 | -0.004166 |
| 1 2 5 2 | 3 1 1 1 | 21 11 | (-) 251 | -0.013185 |
| 1 2 5 2 | 5 1 1 1 | 23 11 | (-) 253 | -0.012055 |
| 1 2 5 2 | 1 2 1 1 | 19 12 | (-) 272 | 0.003718 |
| 1 2 5 2 | 2 2 1 1 | 20 12 | (-) 273 | -0.006846 |
| 1 2 5 2 | 3 2 1 1 | 21 12 | (-) 274 | -0.004958 |
| 1 2 5 2 | 4 2 1 1 | 22 12 | (-) 275 | -0.005852 |
| 1 2 5 2 | 5 2 1 1 | 23 12 | (-) 276 | 0.004393 |
| 5 3 1 3 | 2 2 1 1 | 2 14 | (+) 301 | -0.004808 |
| 5 3 1 3 | 3 2 1 1 | 3 14 | (-) 302 | -0.003606 |
| 5 3 1 3 | 4 2 1 1 | 4 14 | (+) 303 | 0.005075 |
| 5 3 1 3 | 5 2 1 1 | 5 14 | (+) 304 | 0.003847 |
| 5 3 1 3 | 1 2 2 1 | 7 14 | (+) 306 | 0.008240 |
| 5 3 1 3 | 1 2 2 1 | 7 14 | (-) 306 | -0.011194 |
| 5 3 1 3 | 2 2 2 1 | 8 14 | (+) 307 | 0.003528 |
| 5 3 1 3 | 2 2 2 1 | 8 14 | (-) 307 | -0.003619 |
| 5 3 1 3 | 4 2 2 1 | 10 14 | (+) 309 | -0.003425 |
| 5 3 1 3 | 4 2 2 1 | 10 14 | (-) 309 | 0.004166 |
| 5 3 1 3 | 6 2 2 1 | 12 14 | (+) 311 | -0.009672 |
| 5 3 1 3 | 6 2 2 1 | 12 14 | (-) 311 | 0.012055 |
| 6 3 2 3 | 1 2 1 1 | 13 14 | (+) 312 | -0.002855 |
| 6 3 2 3 | 1 2 1 1 | 13 14 | (-) 312 | -0.008069 |
| 6 3 2 3 | 2 2 1 1 | 14 14 | (-) 313 | 0.013185 |
| 7 3 3 3 | 2 1 1 1 | 17 13 | (-) 293 | -0.003193 |
| 7 3 3 3 | 1 2 1 1 | 16 14 | (-) 315 | 0.009311 |
| 7 3 3 3 | 2 2 1 1 | 17 14 | (-) 316 | -0.004395 |
| 7 3 3 3 | 3 2 1 1 | 18 14 | (-) 317 | -0.004397 |
| 5 5 1 5 | 4 1 1 1 | 4 15 | (+) 326 | 0.004092 |
| 5 5 1 5 | 4 1 1 1 | 4 15 | (-) 326 | -0.004682 |
| 5 5 1 5 | 5 1 1 1 | 5 15 | (+) 327 | 0.003853 |
| 5 5 1 5 | 5 1 1 1 | 5 15 | (-) 327 | -0.005481 |
| 5 5 1 5 | 3 1 2 1 | 9 15 | (+) 331 | -0.004052 |
| 5 5 1 5 | 3 1 2 1 | 9 15 | (-) 331 | 0.006846 |
| 5 5 1 5 | 4 1 2 1 | 10 15 | (+) 332 | 0.003832 |
| 5 5 1 5 | 4 1 2 1 | 10 15 | (-) 332 | 0.004958 |
| 5 5 1 5 | 5 1 2 1 | 11 15 | (-) 333 | 0.003796 |
| 5 5 1 5 | 6 1 2 1 | 12 15 | (-) 334 | -0.003718 |
| 5 5 1 5 | 6 2 1 1 | 6 16 | (-) 351 | 0.003193 |
| 5 5 1 5 | 3 3 1 1 | 3 17 | (-) 371 | 0.002812 |
| 5 5 1 5 | 5 3 1 1 | 5 17 | (-) 373 | -0.002812 |
| 5 5 1 5 | 1 4 1 1 | 1 18 | (-) 392 | 0.004178 |
| 5 5 1 5 | 3 4 1 1 | 3 18 | (-) 394 | -0.004178 |
| 6 5 2 5 | 1 1 1 1 | 13 15 | (-) 335 | 0.005852 |
| 6 5 2 5 | 2 1 1 1 | 14 15 | (-) 336 | -0.004393 |
| 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 461 | -0.004754 |
| 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 462 | 0.003921 |
| 6 2 1 1 | 3 1 1 1 | 3 1 | (-) 463 | 0.004180 |
| 6 2 1 1 | 1 1 2 1 | 4 1 | (-) 464 | -0.003762 |
| 6 2 1 1 | 1 2 1 2 | 1 4 | (-) 506 | 0.005182 |
| 6 2 1 1 | 3 2 2 2 | 6 4 | (-) 511 | 0.002743 |
| 5 2 2 1 | 1 1 1 1 | 7 1 | (-) 467 | 0.009659 |
| 5 2 2 1 | 4 1 1 1 | 10 1 | (-) 470 | -0.007007 |
| 5 2 2 1 | 5 1 1 1 | 11 1 | (-) 471 | -0.005686 |
| 5 2 2 1 | 6 1 1 1 | 12 1 | (-) 472 | 0.004686 |
| 5 2 2 1 | 4 1 1 2 | 10 3 | (+) 500 | 0.003299 |
| 5 2 2 1 | 5 1 1 2 | 11 3 | (+) 501 | -0.003394 |
| 8 2 3 1 | 1 1 1 2 | 13 3 | (-) 503 | -0.002906 |
| 6 1 1 2 | 2 3 2 1 | 5 7 | (+) 555 | -0.002879 |
| 6 1 1 2 | 3 4 1 1 | 3 8 | (+) 568 | 0.003331 |
| 5 1 2 2 | 3 4 1 1 | 9 8 | (-) 574 | -0.004314 |
| 5 1 2 2 | 4 4 1 1 | 10 8 | (+) 575 | 0.004114 |
| 5 1 2 2 | 4 4 1 1 | 10 8 | (-) 575 | -0.004846 |
| 5 1 2 2 | 1 5 1 1 | 7 9 | (-) 587 | -0.003192 |
| 5 1 2 2 | 2 5 1 1 | 8 9 | (-) 588 | -0.006757 |
| 8 1 3 2 | 1 2 1 1 | 13 6 | (-) 548 | 0.003004 |
| 8 1 3 2 | 1 3 1 1 | 13 7 | (+) 563 | 0.003760 |
| 2 1 5 2 | 1 2 1 1 | 14 6 | (+) 549 | -0.008362 |
| 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | 0.004997 |
| 2 1 5 2 | 2 2 1 1 | 15 6 | (+) 550 | -0.003653 |
| 2 1 5 2 | 2 2 1 1 | 15 6 | (-) 550 | -0.002974 |
| 5 6 2 5 | 2 3 1 1 | 8 13 | (+) 648 | -0.003399 |
| 8 6 3 5 | 1 1 1 1 | 13 11 | (-) 623 | 0.003368 |
| 8 6 3 5 | 1 3 1 1 | 13 13 | (-) 653 | 0.003628 |
| 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 656 | 0.004754 |
| 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 657 | -0.003921 |
| 7 3 1 1 | 3 1 1 1 | 3 1 | (-) 658 | -0.004180 |
| 7 3 1 1 | 1 1 2 1 | 4 1 | (-) 659 | 0.003762 |
| 7 3 1 1 | 2 1 2 1 | 5 1 | (-) 660 | 0.007007 |
| 7 3 1 1 | 2 2 1 2 | 2 4 | (-) 702 | 0.005182 |
| 7 3 1 1 | 3 2 2 2 | 6 4 | (-) 706 | -0.002743 |
| 5 3 3 1 | 1 1 1 1 | 8 1 | (-) 663 | 0.009659 |
| 5 3 3 1 | 4 1 1 1 | 11 1 | (-) 666 | 0.005686 |
| 5 3 3 1 | 5 1 1 1 | 12 1 | (-) 667 | -0.004686 |
| 5 3 3 1 | 3 1 1 2 | 10 3 | (+) 695 | -0.003299 |
| 5 3 3 1 | 4 1 1 2 | 11 3 | (+) 696 | 0.003394 |
| 5 3 3 1 | 6 1 1 2 | 13 3 | (-) 698 | 0.002906 |
| 7 1 1 3 | 3 2 2 1 | 6 7 | (-) 751 | -0.003004 |
| 7 1 1 3 | 3 3 1 1 | 3 8 | (+) 763 | 0.002879 |
| 7 1 1 3 | 1 4 1 1 | 1 9 | (+) 776 | -0.003331 |
| 7 1 1 3 | 2 4 1 1 | 2 9 | (-) 777 | 0.004314 |
| 7 1 1 3 | 3 5 2 1 | 6 10 | (-) 796 | -0.006757 |
| 5 1 3 3 | 4 1 1 1 | 11 6 | (-) 741 | 0.003368 |
| 5 1 3 3 | 5 2 1 1 | 12 7 | (+) 757 | 0.008362 |
| 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | -0.004997 |
| 5 1 3 3 | 6 2 1 1 | 13 7 | (+) 758 | 0.003653 |
| 5 1 3 3 | 6 2 1 1 | 13 7 | (-) 758 | 0.002974 |
| 5 1 3 3 | 4 3 1 1 | 11 8 | (+) 771 | -0.003760 |
| 5 1 3 3 | 1 4 1 1 | 8 9 | (+) 783 | -0.004114 |
| 5 1 3 3 | 1 4 1 1 | 8 9 | (-) 783 | 0.004846 |
| 3 1 5 3 | 2 4 1 1 | 15 9 | (-) 790 | -0.003192 |
| 5 7 3 5 | 2 3 1 1 | 9 13 | (+) 844 | 0.003399 |
| 5 7 3 5 | 6 3 1 1 | 13 13 | (-) 848 | -0.003628 |
| 6 4 3 1 | 1 1 1 2 | 6 2 | (+) 865 | 0.004544 |
| 6 4 3 1 | 1 1 1 2 | 6 2 | (-) 865 | 0.005273 |
| 6 4 3 1 | 2 1 1 2 | 7 2 | (-) 866 | 0.002988 |
| 7 3 2 2 | 1 1 1 1 | 3 3 | (+) 871 | 0.002902 |
| 7 3 2 2 | 1 1 1 1 | 3 3 | (-) 871 | 0.004214 |
| 4 3 5 2 | 1 2 1 1 | 9 4 | (+) 886 | -0.004544 |
| 4 3 5 2 | 1 2 1 1 | 9 4 | (-) 886 | -0.005273 |
| 8 2 1 3 | 1 1 1 1 | 1 5 | (-) 887 | -0.002988 |
| 8 2 1 3 | 1 1 2 1 | 2 5 | (+) 888 | -0.009672 |
| 8 2 1 3 | 1 2 1 1 | 1 6 | (+) 896 | 0.003832 |
| 7 2 2 3 | 1 1 1 1 | 3 5 | (+) 889 | -0.002855 |
| 6 2 3 3 | 1 1 1 1 | 6 5 | (+) 892 | -0.002902 |
| 6 2 3 3 | 1 1 1 1 | 6 5 | (-) 892 | -0.004214 |
| 4 2 5 3 | 1 1 1 1 | 9 5 | (+) 895 | -0.004052 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9787
Printed all single excitations greater than 0.199532
Printed all double excitations greater than 0.002734
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 836
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 4
Start vector guessed from diagonal
... selected element no. 14
Start vector guessed from diagonal
... selected element no. 7
SYMMETRY CLASS NR. 6
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6419958913 17.4695968593
2 0.8981284522 24.4393183825
3 1.1499937655 31.2929221926
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -107.055500947632510
@@ 6 2 -106.799368386739076
@@ 6 3 -106.547503073410127
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.4696 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2728 %
Double Excitation Contribution : 2.7272 %
||T1||/||T2|| : 5.9722
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 2 | 4 | | 0.974891 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.072282 |
| 1 1 5 2 | 1 4 1 1 | 19 8 | 180 | -0.040057 |
| 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.054637 |
| 5 4 1 3 | 6 1 2 1 | 12 10 | 219 | -0.038412 |
| 5 6 1 5 | 5 2 1 1 | 5 12 | 258 | -0.044844 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9817
Printed all single excitations greater than 0.197254
Printed all double excitations greater than 0.033029
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.4393 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5754 %
Double Excitation Contribution : 2.4246 %
||T1||/||T2|| : 6.3438
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 1 | 14 | | 0.984754 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 5 4 2 1 | 11 8 | 172 | -0.036898 |
| 6 1 2 2 | 2 5 1 1 | 14 9 | 198 | 0.053500 |
| 1 1 5 2 | 3 3 1 1 | 21 7 | 159 | 0.053296 |
| 5 4 1 3 | 4 1 1 1 | 4 10 | 211 | -0.037415 |
| 5 6 1 5 | 5 2 1 1 | 5 12 | 258 | 0.031496 |
| 1 6 5 5 | 2 1 1 1 | 20 11 | 250 | -0.057992 |
| 5 5 2 5 | 6 4 1 1 | 12 18 | 566 | -0.038416 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9920
Printed all single excitations greater than 0.197561
Printed all double excitations greater than 0.031142
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 31.2929 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9936 %
Double Excitation Contribution : 3.0064 %
||T1||/||T2|| : 5.6800
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 7 | | 0.981394 |
+-----------------------------------------------------------------------------+
| 6 1 1 1 | 3 4 2 2 | 6 9 | 425 | -0.062827 |
| 5 1 2 1 | 5 4 1 2 | 11 9 | 430 | 0.056342 |
| 8 1 3 1 | 1 4 1 2 | 13 9 | 432 | 0.050362 |
| 2 1 5 1 | 2 4 1 2 | 15 9 | 434 | 0.071269 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9889
Printed all single excitations greater than 0.196971
Printed all double excitations greater than 0.034678
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 1657
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 4
Start vector guessed from diagonal
... selected element no. 14
Start vector guessed from diagonal
... selected element no. 7
SYMMETRY CLASS NR. 6
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5776028986 15.7173743936
2 0.8842965748 24.0629338516
3 1.1348591196 30.8810875277
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -107.119893940366708
@@ 6 2 -106.813200264160699
@@ 6 3 -106.562637719325124
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.7174 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3345 %
Double Excitation Contribution (+/-): 0.1824 % / 0.4832 %
||T1||/||T2|| : 12.2170
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 2 | 4 | | 0.979871 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | 0.016988 |
| 1 1 5 2 | 1 4 1 1 | 19 8 | (-) 180 | -0.017836 |
| 1 1 5 2 | 4 5 1 1 | 22 9 | (-) 206 | 0.026149 |
| 5 4 1 3 | 6 1 2 1 | 12 10 | (-) 219 | -0.018673 |
| 5 6 1 5 | 5 2 1 1 | 5 12 | (-) 258 | -0.020630 |
| 7 1 2 3 | 2 4 1 1 | 4 9 | (+) 780 | -0.017060 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9811
Printed all single excitations greater than 0.199333
Printed all double excitations greater than 0.016316
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.0629 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3230 %
Double Excitation Contribution (+/-): 0.1780 % / 0.4990 %
||T1||/||T2|| : 12.1127
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 1 | 14 | | 0.989558 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 5 4 2 1 | 11 8 | (-) 172 | -0.018157 |
| 6 1 2 2 | 2 5 1 1 | 14 9 | (+) 198 | 0.017921 |
| 6 1 2 2 | 2 5 1 1 | 14 9 | (-) 198 | 0.026216 |
| 1 1 5 2 | 3 3 1 1 | 21 7 | (+) 159 | 0.018731 |
| 1 1 5 2 | 3 3 1 1 | 21 7 | (-) 159 | 0.026090 |
| 5 4 1 3 | 4 1 1 1 | 4 10 | (-) 211 | -0.018336 |
| 5 5 2 5 | 6 4 1 1 | 12 18 | (-) 566 | 0.019223 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9911
Printed all single excitations greater than 0.199322
Printed all double excitations greater than 0.016456
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 30.8811 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0811 %
Double Excitation Contribution (+/-): 0.2537 % / 0.6652 %
||T1||/||T2|| : 10.3841
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 7 | | 0.986717 |
+-----------------------------------------------------------------------------+
| 6 1 1 1 | 3 4 2 2 | 6 9 | (+) 425 | -0.022405 |
| 6 1 1 1 | 3 4 2 2 | 6 9 | (-) 425 | 0.031246 |
| 5 1 2 1 | 5 4 1 2 | 11 9 | (-) 430 | -0.029343 |
| 8 1 3 1 | 1 4 1 2 | 13 9 | (-) 432 | -0.025004 |
| 2 1 5 1 | 2 4 1 2 | 15 9 | (-) 434 | -0.026103 |
| 8 3 2 2 | 1 2 1 1 | 7 4 | (+) 651 | -0.023832 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9888
Printed all single excitations greater than 0.199079
Printed all double excitations greater than 0.019172
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 836
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 4
Start vector guessed from diagonal
... selected element no. 14
Start vector guessed from diagonal
... selected element no. 8
SYMMETRY CLASS NR. 7
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6419958913 17.4695968593
2 0.8981284522 24.4393183825
3 1.1499937655 31.2929221926
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -107.055500947632510
@@ 7 2 -106.799368386739062
@@ 7 3 -106.547503073410141
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.4696 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2728 %
Double Excitation Contribution : 2.7272 %
||T1||/||T2|| : 5.9722
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 2 | 4 | | 0.974891 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.054637 |
| 5 1 1 3 | 6 5 2 1 | 12 10 | 219 | -0.040057 |
| 1 1 5 3 | 1 3 1 1 | 19 8 | 180 | -0.038412 |
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.072282 |
| 5 7 1 5 | 5 2 1 1 | 5 12 | 258 | -0.044844 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9817
Printed all single excitations greater than 0.197254
Printed all double excitations greater than 0.033029
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.4393 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5754 %
Double Excitation Contribution : 2.4246 %
||T1||/||T2|| : 6.3438
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 1 | 14 | | 0.984754 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 5 3 2 1 | 11 8 | 172 | -0.037415 |
| 5 1 1 3 | 4 5 1 1 | 4 10 | 211 | -0.036898 |
| 6 1 2 3 | 2 4 1 1 | 14 9 | 198 | 0.053296 |
| 1 1 5 3 | 3 2 1 1 | 21 7 | 159 | 0.053500 |
| 5 7 1 5 | 5 2 1 1 | 5 12 | 258 | 0.031496 |
| 1 7 5 5 | 2 1 1 1 | 20 11 | 250 | -0.057992 |
| 5 5 3 5 | 5 4 1 1 | 12 18 | 671 | -0.038416 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9920
Printed all single excitations greater than 0.197561
Printed all double excitations greater than 0.031142
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 31.2929 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9936 %
Double Excitation Contribution : 3.0064 %
||T1||/||T2|| : 5.6800
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 8 | | 0.981394 |
+-----------------------------------------------------------------------------+
| 5 1 3 1 | 4 5 1 2 | 11 10 | 550 | -0.062827 |
| 7 2 1 2 | 1 1 1 1 | 1 11 | 555 | 0.050362 |
| 7 2 1 2 | 3 1 1 1 | 3 11 | 557 | 0.056342 |
| 7 2 1 2 | 2 1 2 1 | 5 11 | 559 | 0.071269 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9889
Printed all single excitations greater than 0.196971
Printed all double excitations greater than 0.034678
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 1657
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 4
Start vector guessed from diagonal
... selected element no. 14
Start vector guessed from diagonal
... selected element no. 8
SYMMETRY CLASS NR. 7
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5776028986 15.7173743936
2 0.8842965748 24.0629338516
3 1.1348591196 30.8810875277
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -107.119893940366708
@@ 7 2 -106.813200264160685
@@ 7 3 -106.562637719325139
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.7174 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3345 %
Double Excitation Contribution (+/-): 0.1824 % / 0.4832 %
||T1||/||T2|| : 12.2170
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 2 | 4 | | 0.979871 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 3 1 1 | 6 8 | (+) 167 | 0.017060 |
| 5 1 1 3 | 6 3 1 1 | 6 8 | (-) 167 | 0.026149 |
| 5 1 1 3 | 6 5 2 1 | 12 10 | (-) 219 | -0.017836 |
| 1 1 5 3 | 1 3 1 1 | 19 8 | (-) 180 | -0.018673 |
| 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | 0.016988 |
| 5 7 1 5 | 5 2 1 1 | 5 12 | (-) 258 | -0.020630 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9811
Printed all single excitations greater than 0.199333
Printed all double excitations greater than 0.016316
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.0629 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3230 %
Double Excitation Contribution (+/-): 0.1780 % / 0.4990 %
||T1||/||T2|| : 12.1127
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 1 | 14 | | 0.989558 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 5 3 2 1 | 11 8 | (-) 172 | -0.018336 |
| 5 1 1 3 | 4 5 1 1 | 4 10 | (-) 211 | -0.018157 |
| 6 1 2 3 | 2 4 1 1 | 14 9 | (+) 198 | 0.018731 |
| 6 1 2 3 | 2 4 1 1 | 14 9 | (-) 198 | 0.026090 |
| 1 1 5 3 | 3 2 1 1 | 21 7 | (+) 159 | 0.017921 |
| 1 1 5 3 | 3 2 1 1 | 21 7 | (-) 159 | 0.026216 |
| 5 5 3 5 | 5 4 1 1 | 12 18 | (-) 671 | 0.019223 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9911
Printed all single excitations greater than 0.199322
Printed all double excitations greater than 0.016456
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 30.8811 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0811 %
Double Excitation Contribution (+/-): 0.2537 % / 0.6652 %
||T1||/||T2|| : 10.3841
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 8 | | 0.986717 |
+-----------------------------------------------------------------------------+
| 5 1 3 1 | 4 5 1 2 | 11 10 | (+) 550 | -0.022405 |
| 5 1 3 1 | 4 5 1 2 | 11 10 | (-) 550 | 0.031246 |
| 7 2 1 2 | 1 1 1 1 | 1 11 | (+) 555 | 0.023832 |
| 7 2 1 2 | 1 1 1 1 | 1 11 | (-) 555 | -0.025004 |
| 7 2 1 2 | 3 1 1 1 | 3 11 | (-) 557 | -0.029343 |
| 7 2 1 2 | 2 1 2 1 | 5 11 | (-) 559 | -0.026103 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9888
Printed all single excitations greater than 0.199079
Printed all double excitations greater than 0.019172
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 740
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 6
Start vector guessed from diagonal
... selected element no. 3
Start vector guessed from diagonal
... selected element no.220
SYMMETRY CLASS NR. 8
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8595549688 23.3896805044
2 0.8661807036 23.5699759219
3 1.5999205818 43.5360536581
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -106.837941870175143
@@ 8 2 -106.831316135293221
@@ 8 3 -106.097576257082906
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.3897 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3906 %
Double Excitation Contribution : 1.6094 %
||T1||/||T2|| : 7.8188
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 6 | | 0.691265 |
| 7 2 | 1 1 | 3 | | -0.691263 |
+-----------------------------------------------------------------------------+
| 6 1 3 1 | 1 1 1 2 | 6 6 | 602 | -0.029106 |
| 7 3 2 3 | 3 1 1 1 | 5 13 | 664 | 0.029106 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9785
Printed all single excitations greater than 0.198384
Printed all double excitations greater than 0.025373
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.5700 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0593 %
Double Excitation Contribution : 1.9407 %
||T1||/||T2|| : 7.1082
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 6 | | 0.692298 |
| 7 2 | 1 1 | 3 | | 0.692298 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 2 2 2 2 | 5 4 | 211 | 0.035407 |
| 7 2 1 1 | 2 2 2 2 | 5 4 | 406 | 0.035423 |
| 6 1 3 1 | 1 1 1 2 | 6 6 | 602 | 0.029658 |
| 7 3 2 3 | 3 1 1 1 | 5 13 | 664 | 0.029656 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9812
Printed all single excitations greater than 0.198050
Printed all double excitations greater than 0.027862
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 43.5361 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7882 %
Double Excitation Contribution : 3.2118 %
||T1||/||T2|| : 5.4896
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 2 1 | 7 | | -0.686558 |
| 7 2 | 2 1 | 4 | | 0.686648 |
+-----------------------------------------------------------------------------+
| 8 1 1 1 | 1 2 1 2 | 1 7 | 606 | 0.040541 |
| 6 1 3 1 | 1 1 1 2 | 6 6 | 602 | 0.037584 |
| 6 1 3 1 | 3 1 1 2 | 8 6 | 604 | 0.036059 |
| 7 3 2 3 | 1 1 1 1 | 3 13 | 662 | -0.036054 |
| 7 3 2 3 | 3 1 1 1 | 5 13 | 664 | -0.037579 |
| 6 3 3 3 | 2 1 1 1 | 7 13 | 666 | -0.040537 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9755
Printed all single excitations greater than 0.196762
Printed all double excitations greater than 0.035843
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 1471
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 6
Start vector guessed from diagonal
... selected element no. 3
Start vector guessed from diagonal
... selected element no.220
SYMMETRY CLASS NR. 8
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8249734028 22.4486682271
2 0.8582430147 23.3539804186
3 1.5683779216 42.6777342111
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -106.872523436111791
@@ 8 2 -106.839253824227526
@@ 8 3 -106.129118917326963
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.4487 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5329 %
Double Excitation Contribution (+/-): 0.1258 % / 0.3413 %
||T1||/||T2|| : 14.5981
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 6 | | 0.690651 |
| 7 2 | 1 1 | 3 | | 0.690651 |
+-----------------------------------------------------------------------------+
| 7 3 3 2 | 1 2 1 1 | 16 4 | (+) 85 | -0.005076 |
| 1 3 5 2 | 1 2 1 1 | 19 4 | (-) 88 | -0.003982 |
| 1 3 5 2 | 3 2 1 1 | 21 4 | (-) 90 | -0.005014 |
| 5 2 1 3 | 3 1 1 1 | 3 5 | (-) 95 | 0.003933 |
| 5 2 1 3 | 5 1 1 1 | 5 5 | (-) 97 | 0.004742 |
| 5 2 1 3 | 1 2 1 1 | 1 6 | (+) 116 | 0.003832 |
| 5 2 1 3 | 1 2 1 1 | 1 6 | (-) 116 | 0.004742 |
| 5 2 1 3 | 3 2 1 1 | 3 6 | (-) 118 | 0.003933 |
| 6 2 2 3 | 2 1 1 1 | 14 5 | (+) 106 | -0.005076 |
| 6 2 2 3 | 2 2 1 1 | 14 6 | (-) 129 | 0.002812 |
| 7 2 3 3 | 1 1 1 1 | 16 5 | (+) 108 | -0.009671 |
| 7 2 3 3 | 2 1 1 1 | 17 5 | (+) 109 | -0.002855 |
| 7 2 3 3 | 2 1 1 1 | 17 5 | (-) 109 | -0.005014 |
| 7 2 3 3 | 1 2 1 1 | 16 6 | (-) 131 | 0.002812 |
| 1 2 5 3 | 1 1 1 1 | 19 5 | (-) 111 | -0.003982 |
| 1 2 5 3 | 5 1 1 1 | 23 5 | (+) 115 | -0.004053 |
| 1 2 5 3 | 4 2 1 1 | 22 6 | (-) 137 | 0.004178 |
| 5 8 1 5 | 1 1 1 1 | 1 7 | (-) 139 | 0.004178 |
| 6 3 1 1 | 1 1 1 1 | 1 1 | (-) 162 | -0.004755 |
| 6 3 1 1 | 2 1 1 1 | 2 1 | (-) 163 | 0.003921 |
| 6 3 1 1 | 3 1 1 1 | 3 1 | (-) 164 | 0.004180 |
| 6 3 1 1 | 1 1 2 1 | 4 1 | (-) 165 | -0.003762 |
| 6 3 1 1 | 2 1 2 1 | 5 1 | (-) 166 | -0.009660 |
| 6 3 1 1 | 3 2 2 2 | 6 4 | (-) 212 | 0.002743 |
| 5 3 2 1 | 2 1 1 1 | 8 1 | (-) 169 | -0.007008 |
| 5 3 2 1 | 5 1 1 1 | 11 1 | (-) 172 | -0.005685 |
| 5 3 2 1 | 6 1 1 1 | 12 1 | (-) 173 | 0.004687 |
| 5 3 2 1 | 4 1 1 2 | 10 3 | (+) 201 | 0.003299 |
| 5 3 2 1 | 5 1 1 2 | 11 3 | (+) 202 | -0.003394 |
| 8 3 3 1 | 1 1 1 2 | 13 3 | (-) 204 | -0.002907 |
| 2 3 5 1 | 1 1 1 2 | 14 3 | (-) 205 | -0.005182 |
| 6 1 1 3 | 2 2 2 1 | 5 7 | (+) 256 | -0.002879 |
| 6 1 1 3 | 3 3 1 1 | 3 8 | (+) 269 | 0.003331 |
| 6 1 1 3 | 2 4 1 1 | 2 9 | (-) 283 | 0.003368 |
| 5 1 2 3 | 5 1 1 1 | 11 6 | (-) 247 | 0.003005 |
| 5 1 2 3 | 1 3 1 1 | 7 8 | (-) 273 | -0.004314 |
| 5 1 2 3 | 4 3 1 1 | 10 8 | (+) 276 | 0.004114 |
| 5 1 2 3 | 4 3 1 1 | 10 8 | (-) 276 | -0.004846 |
| 5 1 2 3 | 2 4 1 1 | 8 9 | (+) 289 | -0.002902 |
| 8 1 3 3 | 1 2 1 1 | 13 7 | (+) 264 | 0.003761 |
| 2 1 5 3 | 1 1 1 1 | 14 6 | (+) 250 | -0.008361 |
| 2 1 5 3 | 1 1 1 1 | 14 6 | (-) 250 | 0.004997 |
| 2 1 5 3 | 2 1 1 1 | 15 6 | (+) 251 | -0.003654 |
| 2 1 5 3 | 2 1 1 1 | 15 6 | (-) 251 | -0.002974 |
| 6 7 1 5 | 2 2 1 1 | 2 12 | (-) 328 | 0.006757 |
| 5 7 2 5 | 3 3 1 1 | 9 13 | (+) 350 | -0.003399 |
| 8 7 3 5 | 1 3 1 1 | 13 13 | (-) 354 | 0.003629 |
| 2 7 5 5 | 1 1 1 1 | 14 11 | (-) 325 | 0.003192 |
| 7 2 1 1 | 1 1 1 1 | 1 1 | (-) 357 | -0.004755 |
| 7 2 1 1 | 2 1 1 1 | 2 1 | (-) 358 | 0.003921 |
| 7 2 1 1 | 3 1 1 1 | 3 1 | (-) 359 | 0.004180 |
| 7 2 1 1 | 1 1 2 1 | 4 1 | (-) 360 | -0.003762 |
| 7 2 1 1 | 1 2 2 2 | 4 4 | (-) 405 | -0.005182 |
| 7 2 1 1 | 3 2 2 2 | 6 4 | (-) 407 | 0.002743 |
| 8 2 2 1 | 1 1 1 1 | 7 1 | (-) 363 | 0.007008 |
| 5 2 3 1 | 3 1 1 1 | 10 1 | (-) 366 | -0.009660 |
| 5 2 3 1 | 4 1 1 1 | 11 1 | (-) 367 | -0.005685 |
| 5 2 3 1 | 5 1 1 1 | 12 1 | (-) 368 | 0.004687 |
| 5 2 3 1 | 3 1 1 2 | 10 3 | (+) 396 | 0.003299 |
| 5 2 3 1 | 4 1 1 2 | 11 3 | (+) 397 | -0.003394 |
| 5 2 3 1 | 6 1 1 2 | 13 3 | (-) 399 | -0.002907 |
| 7 1 1 2 | 3 4 1 1 | 3 8 | (+) 464 | -0.002879 |
| 7 1 1 2 | 1 5 1 1 | 1 9 | (+) 477 | 0.003331 |
| 7 1 1 2 | 1 5 2 1 | 4 9 | (-) 480 | 0.004314 |
| 5 1 3 2 | 3 2 1 1 | 10 6 | (-) 441 | -0.003192 |
| 5 1 3 2 | 1 3 1 1 | 8 7 | (-) 454 | -0.003005 |
| 5 1 3 2 | 5 3 1 1 | 12 7 | (+) 458 | -0.008361 |
| 5 1 3 2 | 5 3 1 1 | 12 7 | (-) 458 | 0.004997 |
| 5 1 3 2 | 6 3 1 1 | 13 7 | (+) 459 | -0.003654 |
| 5 1 3 2 | 6 3 1 1 | 13 7 | (-) 459 | -0.002974 |
| 5 1 3 2 | 4 4 1 1 | 11 8 | (+) 472 | 0.003761 |
| 5 1 3 2 | 1 5 1 1 | 8 9 | (+) 484 | 0.004114 |
| 5 1 3 2 | 1 5 1 1 | 8 9 | (-) 484 | -0.004846 |
| 3 1 5 2 | 1 2 1 1 | 14 6 | (-) 445 | 0.006757 |
| 7 4 1 3 | 2 1 2 1 | 5 10 | (-) 496 | -0.003368 |
| 7 4 1 3 | 3 1 2 1 | 6 10 | (+) 497 | 0.002902 |
| 5 6 3 5 | 1 3 1 1 | 8 13 | (+) 544 | -0.003399 |
| 5 6 3 5 | 6 3 1 1 | 13 13 | (-) 549 | 0.003629 |
| 8 1 1 1 | 1 1 1 2 | 1 6 | (+) 597 | -0.008239 |
| 8 1 1 1 | 1 1 1 2 | 1 6 | (-) 597 | 0.011193 |
| 8 1 1 1 | 1 1 2 2 | 2 6 | (+) 598 | -0.003528 |
| 8 1 1 1 | 1 1 2 2 | 2 6 | (-) 598 | 0.003618 |
| 8 1 1 1 | 1 2 1 2 | 1 7 | (-) 606 | -0.009310 |
| 8 1 1 1 | 1 2 2 2 | 2 7 | (-) 607 | 0.004395 |
| 8 1 1 1 | 1 4 1 2 | 1 9 | (-) 624 | -0.006184 |
| 7 1 2 1 | 3 5 1 1 | 5 5 | (+) 592 | 0.004808 |
| 7 1 2 1 | 1 1 1 2 | 3 6 | (-) 599 | 0.002988 |
| 7 1 2 1 | 2 1 1 2 | 4 6 | (+) 600 | 0.003425 |
| 7 1 2 1 | 2 1 1 2 | 4 6 | (-) 600 | -0.004166 |
| 7 1 2 1 | 1 2 1 2 | 3 7 | (-) 608 | 0.004398 |
| 7 1 2 1 | 2 2 1 2 | 4 7 | (-) 609 | 0.004215 |
| 7 1 2 1 | 1 3 1 2 | 3 8 | (+) 617 | -0.004092 |
| 7 1 2 1 | 1 3 1 2 | 3 8 | (-) 617 | 0.004682 |
| 7 1 2 1 | 2 3 1 2 | 4 8 | (+) 618 | -0.003853 |
| 7 1 2 1 | 2 3 1 2 | 4 8 | (-) 618 | 0.005482 |
| 7 1 2 1 | 1 4 1 2 | 3 9 | (-) 626 | -0.005852 |
| 7 1 2 1 | 2 4 1 2 | 4 9 | (-) 627 | 0.004393 |
| 6 1 3 1 | 1 5 1 1 | 6 5 | (-) 593 | 0.003607 |
| 6 1 3 1 | 2 5 1 1 | 7 5 | (+) 594 | 0.004544 |
| 6 1 3 1 | 2 5 1 1 | 7 5 | (-) 594 | 0.005273 |
| 6 1 3 1 | 3 5 1 1 | 8 5 | (+) 595 | -0.003846 |
| 6 1 3 1 | 1 1 1 2 | 6 6 | (-) 602 | -0.013648 |
| 6 1 3 1 | 2 1 1 2 | 7 6 | (-) 603 | 0.004196 |
| 6 1 3 1 | 3 1 1 2 | 8 6 | (-) 604 | -0.011589 |
| 6 1 3 1 | 3 3 1 2 | 8 8 | (-) 622 | -0.004459 |
| 4 1 5 1 | 1 1 1 2 | 9 6 | (-) 605 | 0.002946 |
| 8 2 1 2 | 1 2 2 1 | 2 12 | (+) 652 | 0.004808 |
| 7 2 2 2 | 1 2 1 1 | 3 12 | (-) 653 | 0.003607 |
| 7 2 2 2 | 2 2 1 1 | 4 12 | (+) 654 | -0.004544 |
| 7 2 2 2 | 2 2 1 1 | 4 12 | (-) 654 | -0.005273 |
| 7 2 2 2 | 3 2 1 1 | 5 12 | (+) 655 | -0.003846 |
| 6 2 3 2 | 2 2 1 1 | 7 12 | (+) 657 | -0.008239 |
| 6 2 3 2 | 2 2 1 1 | 7 12 | (-) 657 | 0.011193 |
| 6 2 3 2 | 3 2 1 1 | 8 12 | (+) 658 | -0.003528 |
| 6 2 3 2 | 3 2 1 1 | 8 12 | (-) 658 | 0.003618 |
| 4 2 5 2 | 1 2 1 1 | 9 12 | (-) 659 | -0.002988 |
| 8 3 1 3 | 1 1 1 1 | 1 13 | (+) 660 | 0.003425 |
| 8 3 1 3 | 1 1 1 1 | 1 13 | (-) 660 | -0.004166 |
| 8 3 1 3 | 1 2 1 1 | 1 14 | (-) 669 | -0.004215 |
| 7 3 2 3 | 1 1 1 1 | 3 13 | (+) 662 | 0.009671 |
| 7 3 2 3 | 1 1 1 1 | 3 13 | (-) 662 | -0.011589 |
| 7 3 2 3 | 2 1 1 1 | 4 13 | (+) 663 | 0.002855 |
| 7 3 2 3 | 2 1 1 1 | 4 13 | (-) 663 | 0.002946 |
| 7 3 2 3 | 3 1 1 1 | 5 13 | (-) 664 | -0.013648 |
| 6 3 3 3 | 1 1 1 1 | 6 13 | (-) 665 | 0.004196 |
| 6 3 3 3 | 2 1 1 1 | 7 13 | (-) 666 | -0.009310 |
| 6 3 3 3 | 3 1 1 1 | 8 13 | (-) 667 | 0.004395 |
| 4 3 5 3 | 1 1 1 1 | 9 13 | (-) 668 | 0.004398 |
| 4 3 5 3 | 1 2 1 1 | 9 14 | (+) 677 | -0.004092 |
| 4 3 5 3 | 1 2 1 1 | 9 14 | (-) 677 | 0.004682 |
| 8 5 1 5 | 1 1 1 1 | 1 15 | (+) 678 | -0.003853 |
| 8 5 1 5 | 1 1 1 1 | 1 15 | (-) 678 | 0.005482 |
| 8 5 1 5 | 1 2 1 1 | 1 16 | (-) 687 | 0.004393 |
| 7 5 2 5 | 3 1 1 1 | 5 15 | (+) 682 | 0.004053 |
| 7 5 2 5 | 3 1 1 1 | 5 15 | (-) 682 | -0.006184 |
| 6 5 3 5 | 1 1 1 1 | 6 15 | (+) 683 | -0.003832 |
| 6 5 3 5 | 2 1 1 1 | 7 15 | (-) 684 | -0.004459 |
| 4 5 5 5 | 1 1 1 1 | 9 15 | (-) 686 | -0.005852 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9787
Printed all single excitations greater than 0.199532
Printed all double excitations greater than 0.002734
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.3540 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3838 %
Double Excitation Contribution (+/-): 0.1547 % / 0.4616 %
||T1||/||T2|| : 12.6994
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 6 | | -0.694527 |
| 7 2 | 1 1 | 3 | | 0.694527 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 211 | 0.017527 |
| 7 2 1 1 | 2 2 2 2 | 5 4 | (-) 406 | -0.017527 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9825
Printed all single excitations greater than 0.199383
Printed all double excitations greater than 0.015700
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 42.6777 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0563 %
Double Excitation Contribution (+/-): 0.2009 % / 0.7428 %
||T1||/||T2|| : 10.2453
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 2 1 | 7 | | 0.686683 |
| 7 2 | 2 1 | 4 | | 0.686683 |
+-----------------------------------------------------------------------------+
| 8 1 1 1 | 1 2 1 2 | 1 7 | (-) 606 | -0.020090 |
| 6 3 3 3 | 2 1 1 1 | 7 13 | (-) 666 | -0.020090 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9715
Printed all single excitations greater than 0.199054
Printed all double excitations greater than 0.019429
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 20
Number of t2 amplitudes : 981
Total number of amplitudes in ccsd : 1001
Iter. 1: Coupled cluster RSTAR energy : -107.6974968389294958
Iter. 1: Coupled cluster CCSD energy : -107.7086871054156774
Iter. 2: Coupled cluster CCSD energy : -107.7121524398591106
Iter. 3: Coupled cluster CCSD energy : -107.7121529150367962
Iter. 4: Coupled cluster CCSD energy : -107.7121752341481624
Iter. 5: Coupled cluster CCSD energy : -107.7121759228290756
Iter. 6: Coupled cluster CCSD energy : -107.7121761428521722
Iter. 7: Coupled cluster CCSD energy : -107.7121762633580317
Iter. 8: Coupled cluster CCSD energy : -107.7121762488684169
Iter. 9: Coupled cluster CCSD energy : -107.7121762471335416
CCSD energy converged to within 0.10D-07 is -107.712176247134
Final 2-norm of the CC vector function: 8.46774817D-08
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -107.4802994118
Total RSTAR energy: -107.6974968389
Total CCSD energy: -107.7121762471
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
Gamma-intermediate calculated
BF-intermediate calculated
C-intermediate calculated
D-intermediate calculated
+--------------------------------------------+
! Calculating triplet intermediates for CCLR !
+--------------------------------------------+
Triplet D and CD intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+---------------------------+
! CCSD Excitation Energies !
+---------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1001
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8879232464 24.1616206055
2 0.9708958617 26.4194203207
3 1.0921270233 29.7182880379
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -106.824253000779549
@@ 1 2 -106.741280385429533
@@ 1 3 -106.620049223805623
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 24.1616 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0497 %
Double Excitation Contribution : 3.9503 %
||T1||/||T2|| : 4.9310
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 6 | | -0.242913 |
| 5 5 | 1 1 | 15 | | 0.925024 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 1 2 | 15 6 | 111 | -0.061187 |
| 5 1 5 1 | 1 2 1 2 | 15 7 | 112 | -0.046372 |
| 5 5 5 5 | 1 1 1 1 | 15 15 | 120 | 0.058871 |
| 6 5 2 1 | 1 1 1 2 | 13 7 | 505 | 0.053970 |
| 7 5 3 1 | 1 1 1 2 | 16 7 | 547 | 0.053970 |
| 1 5 5 1 | 2 1 1 2 | 20 7 | 617 | -0.046441 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9654
Printed all single excitations greater than 0.196010
Printed all double excitations greater than 0.039751
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.4194 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4282 %
Double Excitation Contribution : 4.5718 %
||T1||/||T2|| : 4.5687
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 6 | | 0.919508 |
| 5 5 | 1 1 | 15 | | 0.270248 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 6 6 | 21 | -0.048484 |
| 1 1 1 1 | 2 1 2 2 | 7 6 | 27 | -0.052178 |
| 6 5 2 1 | 1 1 1 2 | 13 7 | 505 | 0.042979 |
| 7 5 3 1 | 1 1 1 2 | 16 7 | 547 | 0.042979 |
| 1 5 5 1 | 1 1 1 2 | 19 7 | 598 | 0.048299 |
| 1 6 5 2 | 1 1 1 1 | 19 13 | 604 | 0.071078 |
| 1 6 5 2 | 1 2 1 1 | 19 14 | 605 | -0.045427 |
| 1 7 5 3 | 1 1 1 1 | 19 16 | 607 | 0.071078 |
| 1 7 5 3 | 1 2 1 1 | 19 17 | 608 | -0.045427 |
| 1 1 5 5 | 2 1 1 1 | 20 19 | 629 | -0.047391 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9727
Printed all single excitations greater than 0.195375
Printed all double excitations greater than 0.042763
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.7183 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3582 %
Double Excitation Contribution : 4.6418 %
||T1||/||T2|| : 4.5325
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 7 | | 0.946168 |
+-----------------------------------------------------------------------------+
| 6 2 5 1 | 1 1 1 2 | 11 3 | 268 | 0.058309 |
| 7 3 5 1 | 1 1 1 2 | 11 3 | 359 | 0.058309 |
| 1 6 5 2 | 2 1 1 1 | 20 13 | 623 | 0.064521 |
| 1 6 5 2 | 2 2 1 1 | 20 14 | 624 | -0.044131 |
| 1 7 5 3 | 2 1 1 1 | 20 16 | 626 | 0.064521 |
| 1 7 5 3 | 2 2 1 1 | 20 17 | 627 | -0.044131 |
| 1 1 5 5 | 2 2 1 1 | 20 20 | 630 | -0.049869 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9575
Printed all single excitations greater than 0.195303
Printed all double excitations greater than 0.043090
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 1982
Converging for 3 roots.
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7887608033 21.4632732689
2 0.9550332476 25.9877766328
3 1.0089936351 27.4561134713
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -106.923415443814548
@@ 1 2 -106.757142999568515
@@ 1 3 -106.703182611989391
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.4633 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3959 %
Double Excitation Contribution (+/-): 0.1279 % / 0.4762 %
||T1||/||T2|| : 12.8274
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 6 | | -0.477362 |
| 5 5 | 1 1 | 15 | | 0.847223 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 1 2 | 15 6 | (+) 111 | -0.016313 |
| 5 1 5 1 | 1 2 1 2 | 15 7 | (-) 112 | 0.016301 |
| 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 505 | 0.017608 |
| 7 5 3 1 | 1 1 1 2 | 16 7 | (-) 547 | 0.017608 |
| 1 5 5 1 | 2 1 1 2 | 20 7 | (-) 617 | -0.016606 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9732
Printed all single excitations greater than 0.199395
Printed all double excitations greater than 0.015544
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.9878 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5215 %
Double Excitation Contribution (+/-): 0.3230 % / 1.1555 %
||T1||/||T2|| : 8.1631
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 6 | | 0.871675 |
| 5 5 | 1 1 | 15 | | 0.438142 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 1 2 | 15 6 | (-) 111 | 0.039450 |
| 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 505 | 0.026167 |
| 7 5 3 1 | 1 1 1 2 | 16 7 | (-) 547 | 0.026167 |
| 1 6 5 2 | 1 1 1 1 | 19 13 | (-) 604 | -0.035050 |
| 1 7 5 3 | 1 1 1 1 | 19 16 | (-) 607 | -0.035050 |
| 1 1 5 5 | 2 1 1 1 | 20 19 | (-) 629 | -0.025431 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9787
Printed all single excitations greater than 0.198516
Printed all double excitations greater than 0.024319
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.4561 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6455 %
Double Excitation Contribution (+/-): 0.3834 % / 0.9712 %
||T1||/||T2|| : 8.5338
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 7 | | 0.900279 |
| 2 2 | 1 1 | 11 | | -0.227245 |
| 3 3 | 1 1 | 13 | | -0.227245 |
| 5 5 | 1 1 | 15 | | 0.247124 |
+-----------------------------------------------------------------------------+
| 1 6 5 2 | 2 1 1 1 | 20 13 | (-) 623 | -0.031455 |
| 1 7 5 3 | 2 1 1 1 | 20 16 | (-) 626 | -0.031455 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9883
Printed all single excitations greater than 0.198641
Printed all double excitations greater than 0.023277
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 844
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6704728682 18.2444948199
2 0.9042760770 24.6066037642
3 1.2041404744 32.7663290905
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -107.041703378899385
@@ 2 2 -106.807900170094342
@@ 2 3 -106.508035772776594
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.2445 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6470 %
Double Excitation Contribution : 4.3530 %
||T1||/||T2|| : 4.6875
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 1 | 11 | | 0.969811 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.104066 |
| 5 5 2 1 | 2 6 1 1 | 8 6 | 434 | -0.049875 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | 0.068735 |
| 5 5 2 1 | 5 6 1 1 | 11 6 | 437 | -0.043989 |
| 2 5 5 1 | 1 6 1 1 | 14 6 | 440 | -0.052736 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9815
Printed all single excitations greater than 0.195599
Printed all double excitations greater than 0.041728
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.6066 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0253 %
Double Excitation Contribution : 3.9747 %
||T1||/||T2|| : 4.9152
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 3 | | 0.975337 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 4 4 1 1 | 8 4 | 47 | -0.073396 |
| 6 5 5 5 | 2 2 1 1 | 12 16 | 207 | 0.042537 |
| 6 1 1 5 | 1 4 1 1 | 1 22 | 667 | -0.042144 |
| 6 1 1 5 | 1 4 2 1 | 4 22 | 670 | -0.044313 |
| 5 1 2 5 | 6 3 1 1 | 12 21 | 663 | 0.061532 |
| 8 1 3 5 | 1 3 1 1 | 13 21 | 664 | -0.041568 |
| 2 1 5 5 | 2 3 1 1 | 15 21 | 666 | 0.064010 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9858
Printed all single excitations greater than 0.195985
Printed all double excitations greater than 0.039873
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 32.7663 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7662 %
Double Excitation Contribution : 4.2338 %
||T1||/||T2|| : 4.7560
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 5 | | 0.974192 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 3 1 2 | 2 8 | 93 | 0.046400 |
| 2 1 1 1 | 2 3 2 2 | 4 8 | 95 | 0.068463 |
| 1 1 2 1 | 4 2 1 2 | 8 7 | 86 | -0.076827 |
| 6 1 5 1 | 3 2 1 2 | 13 7 | 91 | 0.059263 |
| 6 5 5 5 | 1 2 1 1 | 11 16 | 206 | 0.055239 |
| 5 5 2 1 | 1 5 1 2 | 7 11 | 508 | 0.049836 |
| 8 5 3 1 | 1 6 1 1 | 13 6 | 439 | 0.054022 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9868
Printed all single excitations greater than 0.195720
Printed all double excitations greater than 0.041152
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 1675
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5683022767 15.4642915994
2 0.8767254041 23.8569118180
3 1.1864908380 32.2860580543
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -107.143873970407853
@@ 2 2 -106.835450843019601
@@ 2 3 -106.525685409137594
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.4643 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1679 %
Double Excitation Contribution (+/-): 0.1455 % / 0.6866 %
||T1||/||T2|| : 10.9171
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 1 | 11 | | 0.980600 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.018533 |
| 5 5 2 1 | 2 6 1 1 | 8 6 | (-) 434 | 0.019992 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | 0.018659 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | -0.033659 |
| 5 5 2 1 | 5 6 1 1 | 11 6 | (-) 437 | 0.022155 |
| 2 5 5 1 | 1 6 1 1 | 14 6 | (-) 440 | 0.024991 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9823
Printed all single excitations greater than 0.199166
Printed all double excitations greater than 0.018244
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.8569 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9229 %
Double Excitation Contribution (+/-): 0.2119 % / 0.8652 %
||T1||/||T2|| : 9.5833
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 3 | | 0.986799 |
+-----------------------------------------------------------------------------+
| 6 1 1 5 | 1 4 1 1 | 1 22 | (-) 667 | 0.020793 |
| 6 1 1 5 | 1 4 2 1 | 4 22 | (-) 670 | 0.025479 |
| 5 1 2 5 | 6 3 1 1 | 12 21 | (-) 663 | -0.032359 |
| 2 1 5 5 | 2 3 1 1 | 15 21 | (-) 666 | -0.031985 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9884
Printed all single excitations greater than 0.198920
Printed all double excitations greater than 0.020757
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 32.2861 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9289 %
Double Excitation Contribution (+/-): 0.1603 % / 0.9108 %
||T1||/||T2|| : 9.6105
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 5 | | 0.986384 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 3 1 2 | 2 8 | (-) 93 | -0.023992 |
| 2 1 1 1 | 2 3 2 2 | 4 8 | (-) 95 | -0.036975 |
| 1 1 2 1 | 4 2 1 2 | 8 7 | (-) 86 | 0.028401 |
| 6 1 5 1 | 3 2 1 2 | 13 7 | (-) 91 | -0.025950 |
| 6 5 5 5 | 1 2 1 1 | 11 16 | (-) 206 | 0.030247 |
| 8 5 3 1 | 1 6 1 1 | 13 6 | (-) 439 | 0.024064 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9889
Printed all single excitations greater than 0.198926
Printed all double excitations greater than 0.020699
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 844
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6704728682 18.2444948199
2 0.9042760770 24.6066037642
3 1.2041404744 32.7663290905
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -107.041703378899371
@@ 3 2 -106.807900170094328
@@ 3 3 -106.508035772776594
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.2445 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6470 %
Double Excitation Contribution : 4.3530 %
||T1||/||T2|| : 4.6875
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 1 | 11 | | 0.969811 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.068735 |
| 5 5 3 1 | 1 6 1 1 | 8 6 | 434 | -0.043989 |
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | 0.104066 |
| 5 5 3 1 | 4 6 1 1 | 11 6 | 437 | -0.049875 |
| 3 5 5 1 | 1 6 1 1 | 14 6 | 440 | -0.052736 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9815
Printed all single excitations greater than 0.195599
Printed all double excitations greater than 0.041728
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.6066 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0253 %
Double Excitation Contribution : 3.9747 %
||T1||/||T2|| : 4.9152
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 3 | | 0.975337 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 3 4 1 1 | 8 4 | 47 | -0.073396 |
| 7 5 5 5 | 2 2 1 1 | 12 16 | 207 | 0.042537 |
| 7 1 1 5 | 1 4 1 1 | 1 22 | 667 | -0.041568 |
| 7 1 1 5 | 1 4 2 1 | 4 22 | 670 | -0.044313 |
| 5 1 3 5 | 5 3 1 1 | 12 21 | 663 | 0.064010 |
| 5 1 3 5 | 6 3 1 1 | 13 21 | 664 | -0.042144 |
| 3 1 5 5 | 2 3 1 1 | 15 21 | 666 | 0.061532 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9858
Printed all single excitations greater than 0.195985
Printed all double excitations greater than 0.039873
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 32.7663 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7662 %
Double Excitation Contribution : 4.2338 %
||T1||/||T2|| : 4.7560
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 6 | | 0.974192 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 4 1 2 | 2 9 | 106 | -0.076827 |
| 1 1 3 1 | 2 4 1 2 | 7 9 | 111 | 0.046400 |
| 1 1 3 1 | 4 4 1 2 | 9 9 | 113 | 0.059263 |
| 7 1 5 1 | 1 4 1 2 | 11 9 | 115 | 0.068463 |
| 7 5 5 5 | 1 2 1 1 | 11 16 | 206 | 0.055239 |
| 5 5 3 1 | 6 6 1 1 | 13 6 | 439 | 0.054022 |
| 3 5 5 1 | 2 6 1 2 | 15 12 | 531 | 0.049836 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9868
Printed all single excitations greater than 0.195720
Printed all double excitations greater than 0.041152
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 1675
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5683022767 15.4642915994
2 0.8767254041 23.8569118180
3 1.1864908380 32.2860580543
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -107.143873970407853
@@ 3 2 -106.835450843019586
@@ 3 3 -106.525685409137594
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.4643 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1679 %
Double Excitation Contribution (+/-): 0.1455 % / 0.6866 %
||T1||/||T2|| : 10.9171
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 1 | 11 | | 0.980600 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.033659 |
| 5 5 3 1 | 1 6 1 1 | 8 6 | (-) 434 | 0.022155 |
| 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | -0.018533 |
| 5 5 3 1 | 4 6 1 1 | 11 6 | (-) 437 | 0.019992 |
| 3 5 5 1 | 1 6 1 1 | 14 6 | (-) 440 | 0.024991 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | -0.018659 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9823
Printed all single excitations greater than 0.199166
Printed all double excitations greater than 0.018244
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.8569 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9229 %
Double Excitation Contribution (+/-): 0.2119 % / 0.8652 %
||T1||/||T2|| : 9.5833
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 3 | | 0.986799 |
+-----------------------------------------------------------------------------+
| 7 1 1 5 | 1 4 2 1 | 4 22 | (-) 670 | 0.025479 |
| 5 1 3 5 | 5 3 1 1 | 12 21 | (-) 663 | -0.031985 |
| 5 1 3 5 | 6 3 1 1 | 13 21 | (-) 664 | 0.020793 |
| 3 1 5 5 | 2 3 1 1 | 15 21 | (-) 666 | -0.032359 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9884
Printed all single excitations greater than 0.198920
Printed all double excitations greater than 0.020757
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 32.2861 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9289 %
Double Excitation Contribution (+/-): 0.1603 % / 0.9108 %
||T1||/||T2|| : 9.6105
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 6 | | 0.986384 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 4 1 2 | 2 9 | (-) 106 | 0.028401 |
| 1 1 3 1 | 2 4 1 2 | 7 9 | (-) 111 | -0.023992 |
| 1 1 3 1 | 4 4 1 2 | 9 9 | (-) 113 | -0.025950 |
| 7 1 5 1 | 1 4 1 2 | 11 9 | (-) 115 | -0.036975 |
| 7 5 5 5 | 1 2 1 1 | 11 16 | (-) 206 | 0.030247 |
| 5 5 3 1 | 6 6 1 1 | 13 6 | (-) 439 | 0.024064 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9889
Printed all single excitations greater than 0.198926
Printed all double excitations greater than 0.020699
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 748
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.1340562391 30.8592400380
2 1.1378035219 30.9612087909
3 1.2359232087 33.6311812857
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.578120008030012
@@ 4 2 -106.574372725197208
@@ 4 3 -106.476253038442479
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 30.8592 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6956 %
Double Excitation Contribution : 3.3044 %
||T1||/||T2|| : 5.4095
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 5 | | 0.695316 |
| 3 2 | 1 1 | 3 | | 0.695316 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 3 2 2 | 2 8 | 220 | 0.040296 |
| 3 1 2 1 | 2 3 1 2 | 4 8 | 222 | 0.038236 |
| 4 3 1 3 | 1 2 2 1 | 2 14 | 262 | 0.040296 |
| 8 3 5 3 | 1 1 1 1 | 7 13 | 260 | 0.038236 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9865
Printed all single excitations greater than 0.196668
Printed all double excitations greater than 0.036356
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 30.9612 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5933 %
Double Excitation Contribution : 3.4067 %
||T1||/||T2|| : 5.3249
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 5 | | -0.694958 |
| 3 2 | 1 1 | 3 | | 0.694958 |
+-----------------------------------------------------------------------------+
| 7 2 5 1 | 1 1 1 2 | 11 3 | 37 | 0.037036 |
| 3 6 1 5 | 1 1 2 1 | 3 11 | 133 | -0.037036 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9842
Printed all single excitations greater than 0.196564
Printed all double excitations greater than 0.036914
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 33.6312 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.5652 %
Double Excitation Contribution : 99.4348 %
||T1||/||T2|| : 0.0754
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 2 | | -0.061716 |
| 8 5 | 1 1 | 7 | | 0.042564 |
+-----------------------------------------------------------------------------+
| 7 6 5 5 | 1 1 1 1 | 11 11 | 141 | -0.685928 |
| 7 6 1 1 | 1 1 2 2 | 4 4 | 358 | 0.669049 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9611
Printed all single excitations greater than 0.015037
Printed all double excitations greater than 0.199434
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 1489
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.1126410115 30.2765020519
2 1.1393547890 31.0034209155
3 1.2083333030 32.8804217612
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.599535235623890
@@ 4 2 -106.572821458113410
@@ 4 3 -106.503842944150819
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 30.2765 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1007 %
Double Excitation Contribution (+/-): 0.1474 % / 0.7519 %
||T1||/||T2|| : 10.4975
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 5 | | 0.703848 |
| 3 2 | 1 1 | 3 | | 0.703848 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.004149 |
| 3 2 1 1 | 2 1 2 1 | 4 1 | (-) 4 | -0.004568 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 14 | -0.004149 |
| 3 2 1 1 | 2 1 2 2 | 4 3 | (-) 30 | -0.005137 |
| 3 2 1 1 | 1 2 1 2 | 1 4 | (-) 40 | 0.004568 |
| 3 2 1 1 | 1 2 2 2 | 3 4 | (-) 42 | 0.005137 |
| 4 2 2 1 | 1 1 1 2 | 5 3 | (-) 31 | 0.005163 |
| 1 2 3 1 | 2 1 1 1 | 7 1 | (-) 7 | 0.008476 |
| 1 2 3 1 | 5 1 1 1 | 10 1 | (+) 10 | 0.005730 |
| 1 2 3 1 | 5 1 1 1 | 10 1 | (-) 10 | -0.011003 |
| 1 2 3 1 | 1 1 1 2 | 6 3 | (-) 32 | -0.006788 |
| 1 2 3 1 | 5 1 1 2 | 10 3 | (-) 36 | -0.004842 |
| 7 2 5 1 | 1 1 1 1 | 11 1 | (+) 11 | 0.006538 |
| 7 2 5 1 | 1 1 1 1 | 11 1 | (-) 11 | -0.011444 |
| 7 2 5 1 | 2 1 1 1 | 12 1 | (+) 12 | -0.003882 |
| 7 2 5 1 | 2 1 1 1 | 12 1 | (-) 12 | 0.007834 |
| 7 2 5 1 | 1 1 1 2 | 11 3 | (-) 37 | -0.016539 |
| 7 2 5 1 | 2 1 1 2 | 12 3 | (-) 38 | 0.007306 |
| 3 1 1 2 | 1 1 1 1 | 1 5 | (+) 53 | 0.005730 |
| 3 1 1 2 | 1 1 1 1 | 1 5 | (-) 53 | 0.011003 |
| 3 1 1 2 | 1 1 2 1 | 3 5 | (-) 55 | 0.004842 |
| 3 1 1 2 | 1 2 2 1 | 3 6 | (-) 68 | -0.005163 |
| 3 1 1 2 | 1 3 2 1 | 3 7 | (-) 81 | 0.006788 |
| 3 1 1 2 | 1 4 1 1 | 1 8 | (-) 92 | 0.008476 |
| 1 1 3 2 | 1 1 1 1 | 6 5 | (-) 58 | 0.004114 |
| 1 1 3 2 | 2 3 1 1 | 7 7 | (-) 85 | 0.007005 |
| 1 1 3 2 | 5 3 1 1 | 10 7 | (-) 88 | -0.004114 |
| 1 1 3 2 | 1 4 1 1 | 6 8 | (+) 97 | 0.008410 |
| 1 1 3 2 | 1 4 1 1 | 6 8 | (-) 97 | 0.007005 |
| 7 1 5 2 | 1 2 1 1 | 11 6 | (+) 76 | -0.006145 |
| 7 1 5 2 | 1 3 1 1 | 11 7 | (+) 89 | 0.010477 |
| 7 1 5 2 | 1 3 1 1 | 11 7 | (-) 89 | -0.015048 |
| 3 6 1 5 | 1 1 1 1 | 1 11 | (+) 131 | 0.006538 |
| 3 6 1 5 | 1 1 1 1 | 1 11 | (-) 131 | 0.011444 |
| 3 6 1 5 | 1 1 2 1 | 3 11 | (-) 133 | 0.016539 |
| 3 6 1 5 | 1 2 1 1 | 1 12 | (+) 144 | -0.003882 |
| 3 6 1 5 | 1 2 1 1 | 1 12 | (-) 144 | -0.007834 |
| 3 6 1 5 | 1 2 2 1 | 3 12 | (-) 146 | -0.007306 |
| 4 6 2 5 | 1 1 1 1 | 5 11 | (+) 135 | -0.006145 |
| 1 6 3 5 | 1 1 1 1 | 6 11 | (+) 136 | 0.010477 |
| 1 6 3 5 | 1 1 1 1 | 6 11 | (-) 136 | 0.015048 |
| 4 1 1 1 | 1 2 1 2 | 1 7 | (+) 212 | 0.004011 |
| 4 1 1 1 | 1 2 1 2 | 1 7 | (-) 212 | 0.006968 |
| 4 1 1 1 | 1 2 2 2 | 2 7 | (+) 213 | -0.004284 |
| 4 1 1 1 | 1 3 2 2 | 2 8 | (-) 220 | -0.015889 |
| 4 1 1 1 | 1 4 1 2 | 1 9 | (-) 226 | 0.004645 |
| 4 1 1 1 | 1 4 2 2 | 2 9 | (-) 227 | 0.005284 |
| 3 1 2 1 | 2 2 1 2 | 4 7 | (+) 215 | -0.011154 |
| 3 1 2 1 | 2 2 1 2 | 4 7 | (-) 215 | 0.014095 |
| 3 1 2 1 | 1 3 1 2 | 3 8 | (-) 221 | 0.004555 |
| 3 1 2 1 | 2 3 1 2 | 4 8 | (-) 222 | -0.014430 |
| 2 1 3 1 | 2 1 1 2 | 6 6 | (+) 210 | 0.005027 |
| 2 1 3 1 | 1 2 1 2 | 5 7 | (-) 216 | 0.011663 |
| 2 1 3 1 | 2 2 1 2 | 6 7 | (-) 217 | 0.004334 |
| 2 1 3 1 | 2 3 1 2 | 6 8 | (+) 224 | 0.010019 |
| 2 1 3 1 | 2 3 1 2 | 6 8 | (-) 224 | -0.016694 |
| 8 1 5 1 | 1 1 1 2 | 7 6 | (-) 211 | 0.005957 |
| 8 1 5 1 | 1 3 1 2 | 7 8 | (+) 225 | -0.005149 |
| 8 1 5 1 | 1 3 1 2 | 7 8 | (-) 225 | 0.008253 |
| 3 2 2 2 | 2 2 1 1 | 4 12 | (+) 250 | 0.005027 |
| 2 2 3 2 | 1 2 1 1 | 5 12 | (-) 251 | 0.005957 |
| 2 2 3 2 | 2 2 1 1 | 6 12 | (+) 252 | -0.004011 |
| 2 2 3 2 | 2 2 1 1 | 6 12 | (-) 252 | -0.006968 |
| 8 2 5 2 | 1 2 1 1 | 7 12 | (+) 253 | -0.004284 |
| 4 3 1 3 | 1 1 2 1 | 2 13 | (+) 255 | -0.011154 |
| 4 3 1 3 | 1 1 2 1 | 2 13 | (-) 255 | 0.014095 |
| 4 3 1 3 | 1 2 2 1 | 2 14 | (-) 262 | -0.015889 |
| 3 3 2 3 | 1 1 1 1 | 3 13 | (-) 256 | 0.011663 |
| 3 3 2 3 | 2 1 1 1 | 4 13 | (-) 257 | -0.004334 |
| 3 3 2 3 | 1 2 1 1 | 3 14 | (-) 263 | 0.004555 |
| 3 3 2 3 | 2 2 1 1 | 4 14 | (+) 264 | 0.010019 |
| 3 3 2 3 | 2 2 1 1 | 4 14 | (-) 264 | -0.016694 |
| 2 3 3 3 | 1 2 1 1 | 5 14 | (+) 265 | -0.005149 |
| 2 3 3 3 | 1 2 1 1 | 5 14 | (-) 265 | 0.008253 |
| 2 3 3 3 | 2 2 1 1 | 6 14 | (-) 266 | 0.004645 |
| 8 3 5 3 | 1 1 1 1 | 7 13 | (-) 260 | -0.014430 |
| 8 3 5 3 | 1 2 1 1 | 7 14 | (-) 267 | -0.005284 |
| 8 6 2 1 | 1 1 1 2 | 7 4 | (-) 361 | -0.005544 |
| 5 6 3 1 | 1 1 1 2 | 8 4 | (-) 362 | 0.005849 |
| 3 6 5 1 | 1 1 1 1 | 14 1 | (-) 323 | 0.005228 |
| 3 6 5 1 | 1 2 1 1 | 14 2 | (-) 338 | -0.004264 |
| 3 6 5 1 | 1 1 1 2 | 14 4 | (-) 368 | 0.017276 |
| 3 6 5 1 | 1 2 1 2 | 14 5 | (-) 383 | -0.008312 |
| 7 5 1 2 | 1 2 2 1 | 4 8 | (-) 418 | 0.005544 |
| 7 5 1 2 | 1 3 2 1 | 4 9 | (-) 433 | -0.005849 |
| 3 5 5 2 | 1 1 1 1 | 14 7 | (-) 413 | 0.004408 |
| 3 5 5 2 | 1 2 1 1 | 14 8 | (-) 428 | 0.004137 |
| 3 5 5 2 | 1 4 1 1 | 14 10 | (-) 458 | -0.004143 |
| 7 2 1 5 | 1 1 1 1 | 1 14 | (-) 505 | -0.005228 |
| 7 2 1 5 | 2 1 1 1 | 2 14 | (-) 506 | 0.004264 |
| 7 2 1 5 | 1 1 2 1 | 4 14 | (-) 508 | -0.017276 |
| 7 2 1 5 | 2 1 2 1 | 5 14 | (-) 509 | 0.008312 |
| 8 2 2 5 | 1 1 1 1 | 7 14 | (-) 511 | -0.004137 |
| 5 2 3 5 | 2 1 1 1 | 9 14 | (-) 513 | 0.004143 |
| 5 2 3 5 | 6 1 1 1 | 13 14 | (-) 517 | -0.004408 |
| 3 2 5 5 | 2 1 1 1 | 15 14 | (-) 519 | -0.006547 |
| 3 2 5 5 | 1 2 1 1 | 14 15 | (-) 533 | 0.006547 |
| 8 5 1 1 | 1 2 2 2 | 2 8 | (-) 599 | -0.007608 |
| 8 5 1 1 | 1 4 1 2 | 1 10 | (-) 616 | -0.006691 |
| 8 5 1 1 | 1 4 2 2 | 2 10 | (-) 617 | 0.005180 |
| 7 5 2 1 | 1 2 1 2 | 3 8 | (-) 600 | -0.005223 |
| 7 5 2 1 | 2 4 1 2 | 4 10 | (-) 619 | -0.009835 |
| 7 5 2 1 | 3 4 1 2 | 5 10 | (-) 620 | 0.007653 |
| 6 5 3 1 | 3 6 1 1 | 8 6 | (-) 587 | 0.006213 |
| 6 5 3 1 | 3 4 1 2 | 8 10 | (-) 623 | 0.003935 |
| 4 5 5 1 | 1 6 1 1 | 9 6 | (-) 588 | -0.004491 |
| 4 5 5 1 | 1 1 1 2 | 9 7 | (+) 597 | -0.006542 |
| 7 6 2 2 | 3 2 1 1 | 5 14 | (-) 656 | 0.006213 |
| 6 6 3 2 | 1 2 1 1 | 6 14 | (-) 657 | -0.004491 |
| 6 6 3 2 | 3 3 1 1 | 8 15 | (-) 668 | -0.007608 |
| 4 6 5 2 | 1 3 1 1 | 9 15 | (-) 669 | -0.005223 |
| 8 7 1 3 | 1 3 1 1 | 1 18 | (-) 688 | -0.006691 |
| 8 7 1 3 | 1 3 2 1 | 2 18 | (-) 689 | 0.005180 |
| 7 7 2 3 | 3 3 1 1 | 5 18 | (-) 692 | 0.003935 |
| 6 7 3 3 | 2 2 1 1 | 7 17 | (+) 685 | 0.006542 |
| 6 7 3 3 | 2 2 1 1 | 7 17 | (-) 685 | -0.009835 |
| 6 7 3 3 | 3 2 1 1 | 8 17 | (-) 686 | 0.007653 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9995
Printed all single excitations greater than 0.199099
Printed all double excitations greater than 0.003793
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 31.0034 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9927 %
Double Excitation Contribution (+/-): 0.1558 % / 0.8515 %
||T1||/||T2|| : 9.9133
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 5 | | -0.703536 |
| 3 2 | 1 1 | 3 | | 0.703536 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.009571 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.004292 |
| 3 2 1 1 | 1 1 2 1 | 3 1 | (-) 3 | 0.006073 |
| 3 2 1 1 | 2 1 2 1 | 4 1 | (-) 4 | -0.004683 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 14 | 0.004292 |
| 3 2 1 1 | 1 1 1 2 | 1 3 | (+) 27 | 0.007395 |
| 3 2 1 1 | 1 1 1 2 | 1 3 | (-) 27 | 0.006073 |
| 3 2 1 1 | 1 1 2 2 | 3 3 | (-) 29 | 0.004652 |
| 3 2 1 1 | 2 1 2 2 | 4 3 | (-) 30 | -0.005326 |
| 3 2 1 1 | 1 2 1 2 | 1 4 | (-) 40 | -0.004683 |
| 3 2 1 1 | 1 2 2 2 | 3 4 | (-) 42 | -0.005326 |
| 4 2 2 1 | 1 1 1 2 | 5 3 | (-) 31 | 0.005458 |
| 1 2 3 1 | 2 1 1 1 | 7 1 | (-) 7 | 0.008792 |
| 1 2 3 1 | 5 1 1 1 | 10 1 | (+) 10 | 0.004130 |
| 1 2 3 1 | 5 1 1 1 | 10 1 | (-) 10 | -0.008792 |
| 1 2 3 1 | 1 1 1 2 | 6 3 | (-) 32 | -0.007238 |
| 7 2 5 1 | 1 1 1 1 | 11 1 | (+) 11 | 0.007617 |
| 7 2 5 1 | 1 1 1 1 | 11 1 | (-) 11 | -0.012810 |
| 7 2 5 1 | 2 1 1 1 | 12 1 | (-) 12 | 0.008108 |
| 7 2 5 1 | 1 1 1 2 | 11 3 | (-) 37 | -0.017897 |
| 7 2 5 1 | 2 1 1 2 | 12 3 | (-) 38 | 0.007432 |
| 3 1 1 2 | 1 1 1 1 | 1 5 | (+) 53 | -0.004130 |
| 3 1 1 2 | 1 1 1 1 | 1 5 | (-) 53 | -0.008792 |
| 3 1 1 2 | 1 2 2 1 | 3 6 | (-) 68 | 0.005458 |
| 3 1 1 2 | 1 3 2 1 | 3 7 | (-) 81 | -0.007238 |
| 3 1 1 2 | 1 4 1 1 | 1 8 | (-) 92 | -0.008792 |
| 4 1 2 2 | 1 3 1 1 | 5 7 | (+) 83 | 0.004604 |
| 4 1 2 2 | 1 3 1 1 | 5 7 | (-) 83 | -0.004684 |
| 1 1 3 2 | 1 1 1 1 | 6 5 | (-) 58 | 0.004802 |
| 1 1 3 2 | 1 2 1 1 | 6 6 | (-) 71 | -0.004684 |
| 1 1 3 2 | 1 3 1 1 | 6 7 | (-) 84 | 0.005877 |
| 1 1 3 2 | 2 3 1 1 | 7 7 | (-) 85 | -0.004802 |
| 1 1 3 2 | 5 3 1 1 | 10 7 | (-) 88 | 0.004802 |
| 1 1 3 2 | 1 4 1 1 | 6 8 | (-) 97 | 0.004802 |
| 1 1 3 2 | 1 5 1 1 | 6 9 | (+) 110 | 0.004165 |
| 7 1 5 2 | 1 2 1 1 | 11 6 | (+) 76 | 0.006323 |
| 7 1 5 2 | 1 3 1 1 | 11 7 | (+) 89 | -0.011912 |
| 7 1 5 2 | 1 3 1 1 | 11 7 | (-) 89 | 0.016284 |
| 7 1 5 2 | 2 3 1 1 | 12 7 | (-) 90 | -0.004113 |
| 3 6 1 5 | 1 1 1 1 | 1 11 | (+) 131 | -0.007617 |
| 3 6 1 5 | 1 1 1 1 | 1 11 | (-) 131 | -0.012810 |
| 3 6 1 5 | 1 1 2 1 | 3 11 | (-) 133 | -0.017897 |
| 3 6 1 5 | 1 2 1 1 | 1 12 | (-) 144 | 0.008108 |
| 3 6 1 5 | 1 2 2 1 | 3 12 | (-) 146 | 0.007432 |
| 4 6 2 5 | 1 1 1 1 | 5 11 | (+) 135 | -0.006323 |
| 1 6 3 5 | 1 1 1 1 | 6 11 | (+) 136 | 0.011912 |
| 1 6 3 5 | 1 1 1 1 | 6 11 | (-) 136 | 0.016284 |
| 1 6 3 5 | 1 2 1 1 | 6 12 | (-) 149 | -0.004113 |
| 4 1 1 1 | 1 2 1 2 | 1 7 | (+) 212 | 0.004130 |
| 4 1 1 1 | 1 2 1 2 | 1 7 | (-) 212 | 0.006988 |
| 4 1 1 1 | 1 2 2 2 | 2 7 | (+) 213 | -0.004331 |
| 4 1 1 1 | 1 3 2 2 | 2 8 | (-) 220 | -0.018467 |
| 4 1 1 1 | 1 4 1 2 | 1 9 | (-) 226 | 0.004734 |
| 4 1 1 1 | 1 4 2 2 | 2 9 | (-) 227 | 0.005383 |
| 3 1 2 1 | 2 2 1 1 | 4 2 | (-) 180 | -0.006988 |
| 3 1 2 1 | 1 5 1 1 | 3 5 | (-) 200 | -0.004387 |
| 3 1 2 1 | 2 2 1 2 | 4 7 | (+) 215 | -0.010820 |
| 3 1 2 1 | 2 2 1 2 | 4 7 | (-) 215 | 0.013951 |
| 3 1 2 1 | 1 3 1 2 | 3 8 | (-) 221 | 0.004591 |
| 3 1 2 1 | 2 3 1 2 | 4 8 | (-) 222 | -0.015922 |
| 2 1 3 1 | 2 2 1 1 | 6 2 | (-) 182 | 0.006988 |
| 2 1 3 1 | 1 5 1 1 | 5 5 | (-) 202 | 0.004387 |
| 2 1 3 1 | 2 1 1 2 | 6 6 | (+) 210 | 0.005161 |
| 2 1 3 1 | 1 2 1 2 | 5 7 | (-) 216 | 0.011553 |
| 2 1 3 1 | 2 2 1 2 | 6 7 | (-) 217 | 0.004387 |
| 2 1 3 1 | 2 3 1 2 | 6 8 | (+) 224 | 0.009638 |
| 2 1 3 1 | 2 3 1 2 | 6 8 | (-) 224 | -0.016667 |
| 8 1 5 1 | 1 1 1 2 | 7 6 | (-) 211 | 0.006412 |
| 8 1 5 1 | 1 3 1 2 | 7 8 | (+) 225 | -0.004965 |
| 8 1 5 1 | 1 3 1 2 | 7 8 | (-) 225 | 0.008147 |
| 3 2 2 2 | 2 2 1 1 | 4 12 | (+) 250 | -0.005161 |
| 2 2 3 2 | 1 2 1 1 | 5 12 | (-) 251 | -0.006412 |
| 2 2 3 2 | 2 2 1 1 | 6 12 | (+) 252 | 0.004130 |
| 2 2 3 2 | 2 2 1 1 | 6 12 | (-) 252 | 0.006988 |
| 8 2 5 2 | 1 2 1 1 | 7 12 | (+) 253 | 0.004331 |
| 4 3 1 3 | 1 1 2 1 | 2 13 | (+) 255 | 0.010820 |
| 4 3 1 3 | 1 1 2 1 | 2 13 | (-) 255 | -0.013951 |
| 4 3 1 3 | 1 2 2 1 | 2 14 | (-) 262 | 0.018467 |
| 3 3 2 3 | 1 1 1 1 | 3 13 | (-) 256 | -0.011553 |
| 3 3 2 3 | 2 1 1 1 | 4 13 | (-) 257 | 0.004387 |
| 3 3 2 3 | 1 2 1 1 | 3 14 | (-) 263 | -0.004591 |
| 3 3 2 3 | 2 2 1 1 | 4 14 | (+) 264 | -0.009638 |
| 3 3 2 3 | 2 2 1 1 | 4 14 | (-) 264 | 0.016667 |
| 2 3 3 3 | 1 2 1 1 | 5 14 | (+) 265 | 0.004965 |
| 2 3 3 3 | 1 2 1 1 | 5 14 | (-) 265 | -0.008147 |
| 2 3 3 3 | 2 2 1 1 | 6 14 | (-) 266 | -0.004734 |
| 8 3 5 3 | 1 1 1 1 | 7 13 | (-) 260 | 0.015922 |
| 8 3 5 3 | 1 2 1 1 | 7 14 | (-) 267 | 0.005383 |
| 2 5 3 5 | 1 5 1 1 | 5 19 | (-) 300 | -0.005383 |
| 8 5 5 5 | 1 5 1 1 | 7 19 | (-) 302 | 0.005383 |
| 7 6 1 1 | 1 1 2 2 | 4 4 | (-) 358 | 0.004483 |
| 8 6 2 1 | 1 1 1 2 | 7 4 | (-) 361 | -0.005723 |
| 5 6 3 1 | 1 1 1 2 | 8 4 | (-) 362 | 0.006112 |
| 3 6 5 1 | 1 1 1 1 | 14 1 | (-) 323 | -0.004987 |
| 3 6 5 1 | 1 1 1 2 | 14 4 | (-) 368 | -0.017487 |
| 3 6 5 1 | 1 2 1 2 | 14 5 | (-) 383 | 0.008255 |
| 7 5 1 2 | 1 2 2 1 | 4 8 | (-) 418 | -0.005723 |
| 7 5 1 2 | 1 3 2 1 | 4 9 | (-) 433 | 0.006112 |
| 3 5 5 2 | 1 2 1 1 | 14 8 | (-) 428 | -0.004241 |
| 3 5 5 2 | 1 4 1 1 | 14 10 | (-) 458 | 0.004230 |
| 7 2 1 5 | 1 1 1 1 | 1 14 | (-) 505 | -0.004987 |
| 7 2 1 5 | 1 1 2 1 | 4 14 | (-) 508 | -0.017487 |
| 7 2 1 5 | 2 1 2 1 | 5 14 | (-) 509 | 0.008255 |
| 8 2 2 5 | 1 1 1 1 | 7 14 | (-) 511 | -0.004241 |
| 5 2 3 5 | 2 1 1 1 | 9 14 | (-) 513 | 0.004230 |
| 3 2 5 5 | 2 1 1 1 | 15 14 | (-) 519 | -0.006819 |
| 3 2 5 5 | 1 2 1 1 | 14 15 | (-) 533 | -0.006819 |
| 8 5 1 1 | 1 2 2 2 | 2 8 | (-) 599 | -0.007753 |
| 8 5 1 1 | 1 4 1 2 | 1 10 | (-) 616 | -0.006334 |
| 8 5 1 1 | 1 4 2 2 | 2 10 | (-) 617 | 0.005355 |
| 7 5 2 1 | 2 4 1 2 | 4 10 | (-) 619 | -0.010946 |
| 7 5 2 1 | 3 4 1 2 | 5 10 | (-) 620 | 0.009871 |
| 6 5 3 1 | 3 6 1 1 | 8 6 | (-) 587 | 0.005900 |
| 4 5 5 1 | 1 6 1 1 | 9 6 | (-) 588 | -0.004133 |
| 4 5 5 1 | 1 1 1 2 | 9 7 | (+) 597 | -0.007648 |
| 4 5 5 1 | 1 1 1 2 | 9 7 | (-) 597 | -0.004316 |
| 8 6 1 2 | 1 1 1 1 | 1 13 | (-) 643 | 0.004252 |
| 7 6 2 2 | 3 2 1 1 | 5 14 | (-) 656 | -0.005900 |
| 7 6 2 2 | 1 3 1 1 | 3 15 | (-) 663 | 0.004316 |
| 6 6 3 2 | 1 2 1 1 | 6 14 | (-) 657 | 0.004133 |
| 6 6 3 2 | 3 3 1 1 | 8 15 | (-) 668 | 0.007753 |
| 8 7 1 3 | 1 3 1 1 | 1 18 | (-) 688 | 0.006334 |
| 8 7 1 3 | 1 3 2 1 | 2 18 | (-) 689 | -0.005355 |
| 6 7 3 3 | 2 2 1 1 | 7 17 | (+) 685 | -0.007648 |
| 6 7 3 3 | 2 2 1 1 | 7 17 | (-) 685 | 0.010946 |
| 6 7 3 3 | 3 2 1 1 | 8 17 | (-) 686 | -0.009871 |
| 7 1 2 5 | 2 2 1 1 | 4 20 | (-) 709 | -0.004252 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9995
Printed all single excitations greater than 0.198990
Printed all double excitations greater than 0.004015
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 32.8804 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0036 %
Double Excitation Contribution (+/-): 1.0149 % / 98.9815 %
||T1||/||T2|| : 0.0060
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 5 | | -0.003941 |
| 2 3 | 2 1 | 6 | | 0.001633 |
| 3 2 | 1 1 | 3 | | 0.003941 |
| 3 2 | 2 1 | 4 | | -0.001633 |
+-----------------------------------------------------------------------------+
| 7 6 5 5 | 1 1 1 1 | 11 11 | (-) 141 | 0.680133 |
| 7 6 1 1 | 1 1 2 2 | 4 4 | (-) 358 | -0.669056 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9541
Printed all single excitations greater than 0.001207
Printed all double excitations greater than 0.199996
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 936
Converging for 3 roots.
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 5
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8594539504 23.3869316551
2 0.8631343047 23.4870791899
3 0.9563602958 26.0238874511
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -106.852722296734512
@@ 5 2 -106.849041942437523
@@ 5 3 -106.755815951371048
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.3869 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6339 %
Double Excitation Contribution : 3.3661 %
||T1||/||T2|| : 5.3579
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 13 | | 0.687139 |
| 7 3 | 1 1 | 16 | | -0.687139 |
+-----------------------------------------------------------------------------+
| 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | 0.067615 |
| 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | -0.067615 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9765
Printed all single excitations greater than 0.196605
Printed all double excitations greater than 0.036694
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.4871 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8412 %
Double Excitation Contribution : 4.1588 %
||T1||/||T2|| : 4.8006
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 1 | 19 | | -0.348004 |
| 5 1 | 1 2 | 7 | | 0.887955 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 5 1 2 2 | 11 6 | 126 | -0.075981 |
| 5 1 1 1 | 6 1 2 2 | 12 6 | 127 | -0.044408 |
| 1 1 5 1 | 2 1 1 2 | 20 6 | 135 | 0.086764 |
| 5 5 1 5 | 4 4 1 1 | 4 18 | 395 | -0.048264 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9629
Printed all single excitations greater than 0.195797
Printed all double excitations greater than 0.040786
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.0239 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7431 %
Double Excitation Contribution : 4.2569 %
||T1||/||T2|| : 4.7425
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 1 | 19 | | 0.744126 |
| 1 5 | 2 1 | 20 | | -0.304653 |
| 6 2 | 1 1 | 13 | | -0.379275 |
| 7 3 | 1 1 | 16 | | -0.379275 |
+-----------------------------------------------------------------------------+
| 7 2 3 2 | 1 1 1 1 | 16 11 | 246 | 0.070629 |
| 5 3 1 3 | 1 2 2 1 | 7 14 | 306 | 0.070629 |
| 5 5 1 5 | 1 3 2 1 | 7 17 | 375 | 0.066714 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9740
Printed all single excitations greater than 0.195697
Printed all double excitations greater than 0.041264
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 1849
Converging for 3 roots.
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 5
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7733716988 21.0445144335
2 0.8024462547 21.8356733439
3 0.8220910623 22.3702357514
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -106.938804548321926
@@ 5 2 -106.909729992456008
@@ 5 3 -106.890085184848772
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.0445 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4947 %
Double Excitation Contribution (+/-): 0.1232 % / 0.3821 %
||T1||/||T2|| : 14.0328
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 1 | 19 | | -0.283676 |
| 5 1 | 1 2 | 7 | | 0.460213 |
| 6 2 | 1 1 | 13 | | 0.562872 |
| 7 3 | 1 1 | 16 | | 0.562872 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 1 2 2 | 7 6 | (+) 122 | -0.002848 |
| 5 1 1 1 | 5 1 2 2 | 11 6 | (-) 126 | 0.005606 |
| 5 1 1 1 | 6 1 2 2 | 12 6 | (-) 127 | 0.009739 |
| 5 1 1 1 | 2 2 2 2 | 8 7 | (-) 146 | 0.004020 |
| 7 1 3 1 | 1 1 1 2 | 16 6 | (-) 131 | -0.010699 |
| 7 1 3 1 | 2 1 1 2 | 17 6 | (-) 132 | -0.002872 |
| 7 1 3 1 | 3 1 1 2 | 18 6 | (-) 133 | -0.010699 |
| 7 1 3 1 | 2 2 1 2 | 17 7 | (-) 155 | -0.006509 |
| 1 1 5 1 | 1 1 1 2 | 19 6 | (-) 134 | -0.002872 |
| 1 1 5 1 | 2 1 1 2 | 20 6 | (-) 135 | -0.007867 |
| 1 1 5 1 | 3 1 1 2 | 21 6 | (-) 136 | 0.007663 |
| 1 1 5 1 | 4 1 1 2 | 22 6 | (+) 137 | -0.003808 |
| 5 2 1 2 | 5 1 2 1 | 11 11 | (-) 241 | -0.003776 |
| 5 2 1 2 | 3 2 1 1 | 3 12 | (-) 256 | 0.004660 |
| 5 2 1 2 | 4 2 1 1 | 4 12 | (-) 257 | 0.004306 |
| 6 2 2 2 | 1 1 1 1 | 13 11 | (+) 243 | 0.004160 |
| 6 2 2 2 | 2 1 1 1 | 14 11 | (+) 244 | -0.002871 |
| 6 2 2 2 | 1 2 1 1 | 13 12 | (-) 266 | 0.006349 |
| 6 2 2 2 | 2 2 1 1 | 14 12 | (+) 267 | -0.004063 |
| 6 2 2 2 | 2 2 1 1 | 14 12 | (-) 267 | 0.005347 |
| 7 2 3 2 | 1 1 1 1 | 16 11 | (+) 246 | -0.005560 |
| 7 2 3 2 | 1 1 1 1 | 16 11 | (-) 246 | 0.007657 |
| 1 2 5 2 | 1 1 1 1 | 19 11 | (+) 249 | 0.003371 |
| 1 2 5 2 | 1 1 1 1 | 19 11 | (-) 249 | -0.003565 |
| 1 2 5 2 | 3 1 1 1 | 21 11 | (-) 251 | -0.010962 |
| 1 2 5 2 | 5 1 1 1 | 23 11 | (-) 253 | -0.008717 |
| 1 2 5 2 | 1 2 1 1 | 19 12 | (-) 272 | 0.003000 |
| 1 2 5 2 | 4 2 1 1 | 22 12 | (-) 275 | -0.012606 |
| 1 2 5 2 | 5 2 1 1 | 23 12 | (-) 276 | 0.002935 |
| 5 3 1 3 | 2 2 1 1 | 2 14 | (-) 301 | -0.003776 |
| 5 3 1 3 | 4 2 1 1 | 4 14 | (+) 303 | -0.004160 |
| 5 3 1 3 | 5 2 1 1 | 5 14 | (+) 304 | -0.002871 |
| 5 3 1 3 | 1 2 2 1 | 7 14 | (+) 306 | -0.005560 |
| 5 3 1 3 | 1 2 2 1 | 7 14 | (-) 306 | 0.007657 |
| 5 3 1 3 | 4 2 2 1 | 10 14 | (+) 309 | 0.003371 |
| 5 3 1 3 | 4 2 2 1 | 10 14 | (-) 309 | -0.003565 |
| 5 3 1 3 | 6 2 2 1 | 12 14 | (+) 311 | 0.007860 |
| 5 3 1 3 | 6 2 2 1 | 12 14 | (-) 311 | -0.008717 |
| 6 3 2 3 | 1 2 1 1 | 13 14 | (+) 312 | -0.006108 |
| 6 3 2 3 | 2 2 1 1 | 14 14 | (-) 313 | -0.010962 |
| 7 3 3 3 | 2 2 1 1 | 17 14 | (-) 316 | 0.004660 |
| 7 3 3 3 | 3 2 1 1 | 18 14 | (-) 317 | 0.004306 |
| 5 5 1 5 | 4 1 1 1 | 4 15 | (-) 326 | 0.006349 |
| 5 5 1 5 | 5 1 1 1 | 5 15 | (+) 327 | -0.004063 |
| 5 5 1 5 | 5 1 1 1 | 5 15 | (-) 327 | 0.005347 |
| 5 5 1 5 | 3 1 2 1 | 9 15 | (+) 331 | 0.004163 |
| 5 5 1 5 | 4 1 2 1 | 10 15 | (+) 332 | 0.004023 |
| 5 5 1 5 | 6 1 2 1 | 12 15 | (-) 334 | 0.003000 |
| 5 5 1 5 | 3 3 1 1 | 3 17 | (-) 371 | 0.006951 |
| 5 5 1 5 | 5 3 1 1 | 5 17 | (-) 373 | 0.006951 |
| 5 5 1 5 | 1 3 2 1 | 7 17 | (-) 375 | 0.004409 |
| 5 5 1 5 | 2 3 2 1 | 8 17 | (-) 376 | -0.004189 |
| 5 5 1 5 | 1 4 1 1 | 1 18 | (-) 392 | 0.003971 |
| 5 5 1 5 | 2 4 1 1 | 2 18 | (-) 393 | 0.003604 |
| 5 5 1 5 | 3 4 1 1 | 3 18 | (-) 394 | 0.003971 |
| 5 5 1 5 | 4 4 1 1 | 4 18 | (-) 395 | -0.007640 |
| 6 5 2 5 | 1 1 1 1 | 13 15 | (-) 335 | -0.012606 |
| 6 5 2 5 | 2 1 1 1 | 14 15 | (-) 336 | 0.002935 |
| 7 5 3 5 | 3 3 1 1 | 18 17 | (-) 386 | 0.003805 |
| 1 5 5 5 | 4 2 1 1 | 22 16 | (-) 367 | -0.005896 |
| 1 5 5 5 | 5 3 1 1 | 23 17 | (-) 391 | 0.003604 |
| 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 461 | -0.003807 |
| 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 462 | 0.003462 |
| 6 2 1 1 | 3 1 1 1 | 3 1 | (-) 463 | 0.003112 |
| 6 2 1 1 | 1 1 2 1 | 4 1 | (-) 464 | -0.003853 |
| 6 2 1 1 | 2 2 2 1 | 5 2 | (-) 480 | -0.003358 |
| 6 2 1 1 | 1 2 1 2 | 1 4 | (-) 506 | 0.005157 |
| 6 2 1 1 | 1 2 2 2 | 4 4 | (-) 509 | -0.005157 |
| 5 2 2 1 | 1 1 1 1 | 7 1 | (-) 467 | 0.009401 |
| 5 2 2 1 | 4 1 1 1 | 10 1 | (-) 470 | -0.009401 |
| 5 2 2 1 | 5 1 1 1 | 11 1 | (-) 471 | -0.005465 |
| 5 2 2 1 | 6 1 1 1 | 12 1 | (-) 472 | 0.005754 |
| 5 2 2 1 | 2 2 1 1 | 8 2 | (-) 483 | 0.003358 |
| 8 2 3 1 | 1 1 1 2 | 13 3 | (-) 503 | -0.003648 |
| 6 1 1 2 | 3 1 1 1 | 3 5 | (-) 523 | -0.007832 |
| 6 1 1 2 | 3 2 2 1 | 6 6 | (+) 541 | -0.007254 |
| 6 1 1 2 | 3 4 1 1 | 3 8 | (+) 568 | 0.003437 |
| 5 1 2 2 | 4 4 1 1 | 10 8 | (+) 575 | 0.003699 |
| 5 1 2 2 | 4 4 1 1 | 10 8 | (-) 575 | -0.004455 |
| 5 1 2 2 | 2 5 1 1 | 8 9 | (-) 588 | -0.007319 |
| 8 1 3 2 | 1 3 1 1 | 13 7 | (+) 563 | 0.004476 |
| 2 1 5 2 | 1 2 1 1 | 14 6 | (+) 549 | -0.009104 |
| 6 6 1 5 | 2 2 1 1 | 2 12 | (-) 627 | 0.007319 |
| 5 6 2 5 | 2 3 1 1 | 8 13 | (+) 648 | -0.003239 |
| 8 6 3 5 | 1 1 1 1 | 13 11 | (+) 623 | 0.005943 |
| 8 6 3 5 | 1 3 1 1 | 13 13 | (-) 653 | 0.004615 |
| 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 656 | -0.003807 |
| 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 657 | 0.003462 |
| 7 3 1 1 | 3 1 1 1 | 3 1 | (-) 658 | 0.003112 |
| 7 3 1 1 | 1 1 2 1 | 4 1 | (-) 659 | -0.003853 |
| 7 3 1 1 | 2 1 2 1 | 5 1 | (-) 660 | -0.009401 |
| 7 3 1 1 | 3 2 1 1 | 3 2 | (-) 673 | 0.003358 |
| 7 3 1 1 | 3 2 2 1 | 6 2 | (-) 676 | 0.003358 |
| 7 3 1 1 | 2 2 1 2 | 2 4 | (-) 702 | -0.005157 |
| 5 3 3 1 | 1 1 1 1 | 8 1 | (-) 663 | -0.009401 |
| 5 3 3 1 | 4 1 1 1 | 11 1 | (-) 666 | -0.005465 |
| 5 3 3 1 | 5 1 1 1 | 12 1 | (-) 667 | 0.005754 |
| 5 3 3 1 | 6 1 1 2 | 13 3 | (-) 698 | -0.003648 |
| 3 3 5 1 | 1 1 1 2 | 14 3 | (-) 699 | -0.005157 |
| 7 4 1 2 | 3 1 1 1 | 3 5 | (-) 718 | -0.007832 |
| 7 1 1 3 | 1 2 2 1 | 4 7 | (+) 749 | -0.007254 |
| 7 1 1 3 | 1 4 1 1 | 1 9 | (+) 776 | 0.003437 |
| 7 1 1 3 | 3 5 2 1 | 6 10 | (-) 796 | 0.007319 |
| 5 1 3 3 | 5 2 1 1 | 12 7 | (+) 757 | -0.009104 |
| 5 1 3 3 | 4 3 1 1 | 11 8 | (+) 771 | 0.004476 |
| 5 1 3 3 | 1 4 1 1 | 8 9 | (+) 783 | 0.003699 |
| 5 1 3 3 | 1 4 1 1 | 8 9 | (-) 783 | -0.004455 |
| 3 1 5 3 | 1 1 1 1 | 14 6 | (-) 744 | 0.007319 |
| 3 1 5 3 | 2 4 1 1 | 15 9 | (+) 790 | -0.005943 |
| 5 7 3 5 | 2 3 1 1 | 9 13 | (+) 844 | -0.003239 |
| 5 7 3 5 | 6 3 1 1 | 13 13 | (-) 848 | 0.004615 |
| 6 4 3 1 | 1 1 1 2 | 6 2 | (+) 865 | -0.004160 |
| 4 3 5 2 | 1 2 1 1 | 9 4 | (+) 886 | -0.004160 |
| 8 2 1 3 | 1 1 2 1 | 2 5 | (+) 888 | -0.007860 |
| 8 2 1 3 | 1 2 1 1 | 1 6 | (+) 896 | -0.004023 |
| 7 2 2 3 | 1 1 1 1 | 3 5 | (+) 889 | 0.006108 |
| 4 2 5 3 | 1 1 1 1 | 9 5 | (+) 895 | -0.004163 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9644
Printed all single excitations greater than 0.199494
Printed all double excitations greater than 0.002843
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.8357 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2648 %
Double Excitation Contribution (+/-): 0.1412 % / 0.5941 %
||T1||/||T2|| : 11.6193
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 1 | 19 | | -0.431797 |
| 5 1 | 1 2 | 7 | | 0.695753 |
| 6 2 | 1 1 | 13 | | -0.377804 |
| 7 3 | 1 1 | 16 | | -0.377804 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 2 2 1 1 | 2 12 | (-) 255 | 0.020371 |
| 7 3 3 3 | 1 2 1 1 | 16 14 | (-) 315 | 0.020371 |
| 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | -0.017567 |
| 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | -0.017567 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9785
Printed all single excitations greater than 0.199263
Printed all double excitations greater than 0.017149
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.3702 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4001 %
Double Excitation Contribution (+/-): 0.1208 % / 0.4791 %
||T1||/||T2|| : 12.8721
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 13 | | 0.690097 |
| 7 3 | 1 1 | 16 | | -0.690097 |
+-----------------------------------------------------------------------------+
| 7 1 3 1 | 1 1 1 2 | 16 6 | (-) 131 | -0.003172 |
| 7 1 3 1 | 3 1 1 2 | 18 6 | (-) 133 | 0.003172 |
| 5 2 1 2 | 5 1 2 1 | 11 11 | (+) 241 | 0.004333 |
| 5 2 1 2 | 6 1 2 1 | 12 11 | (-) 242 | 0.004166 |
| 5 2 1 2 | 1 2 1 1 | 1 12 | (-) 254 | 0.009354 |
| 5 2 1 2 | 2 2 1 1 | 2 12 | (-) 255 | -0.011576 |
| 5 2 1 2 | 3 2 1 1 | 3 12 | (-) 256 | 0.004577 |
| 5 2 1 2 | 4 2 1 1 | 4 12 | (-) 257 | 0.005805 |
| 6 2 2 2 | 1 1 1 1 | 13 11 | (+) 243 | 0.005091 |
| 6 2 2 2 | 2 1 1 1 | 14 11 | (+) 244 | -0.003600 |
| 6 2 2 2 | 1 2 1 1 | 13 12 | (+) 266 | -0.003862 |
| 6 2 2 2 | 1 2 1 1 | 13 12 | (-) 266 | 0.004288 |
| 6 2 2 2 | 2 2 1 1 | 14 12 | (+) 267 | -0.004302 |
| 6 2 2 2 | 2 2 1 1 | 14 12 | (-) 267 | 0.006915 |
| 7 2 3 2 | 1 1 1 1 | 16 11 | (+) 246 | -0.008224 |
| 7 2 3 2 | 1 1 1 1 | 16 11 | (-) 246 | 0.013248 |
| 7 2 3 2 | 2 1 1 1 | 17 11 | (-) 247 | 0.003546 |
| 7 2 3 2 | 3 2 1 1 | 18 12 | (-) 271 | -0.003103 |
| 1 2 5 2 | 1 1 1 1 | 19 11 | (+) 249 | 0.003607 |
| 1 2 5 2 | 1 1 1 1 | 19 11 | (-) 249 | -0.004744 |
| 1 2 5 2 | 3 1 1 1 | 21 11 | (-) 251 | -0.013611 |
| 1 2 5 2 | 5 1 1 1 | 23 11 | (-) 253 | -0.012150 |
| 1 2 5 2 | 1 2 1 1 | 19 12 | (-) 272 | 0.003551 |
| 1 2 5 2 | 2 2 1 1 | 20 12 | (-) 273 | -0.006863 |
| 1 2 5 2 | 3 2 1 1 | 21 12 | (-) 274 | -0.005660 |
| 1 2 5 2 | 4 2 1 1 | 22 12 | (-) 275 | -0.006243 |
| 1 2 5 2 | 5 2 1 1 | 23 12 | (-) 276 | 0.005258 |
| 5 3 1 3 | 2 2 1 1 | 2 14 | (+) 301 | -0.004333 |
| 5 3 1 3 | 3 2 1 1 | 3 14 | (-) 302 | -0.004166 |
| 5 3 1 3 | 4 2 1 1 | 4 14 | (+) 303 | 0.005091 |
| 5 3 1 3 | 5 2 1 1 | 5 14 | (+) 304 | 0.003600 |
| 5 3 1 3 | 1 2 2 1 | 7 14 | (+) 306 | 0.008224 |
| 5 3 1 3 | 1 2 2 1 | 7 14 | (-) 306 | -0.013248 |
| 5 3 1 3 | 2 2 2 1 | 8 14 | (-) 307 | -0.003546 |
| 5 3 1 3 | 4 2 2 1 | 10 14 | (+) 309 | -0.003607 |
| 5 3 1 3 | 4 2 2 1 | 10 14 | (-) 309 | 0.004744 |
| 5 3 1 3 | 6 2 2 1 | 12 14 | (+) 311 | -0.008333 |
| 5 3 1 3 | 6 2 2 1 | 12 14 | (-) 311 | 0.012150 |
| 6 3 2 3 | 1 2 1 1 | 13 14 | (-) 312 | -0.009354 |
| 6 3 2 3 | 2 2 1 1 | 14 14 | (-) 313 | 0.013611 |
| 7 3 3 3 | 2 1 1 1 | 17 13 | (-) 293 | -0.003561 |
| 7 3 3 3 | 1 2 1 1 | 16 14 | (-) 315 | 0.011576 |
| 7 3 3 3 | 2 2 1 1 | 17 14 | (-) 316 | -0.004577 |
| 7 3 3 3 | 3 2 1 1 | 18 14 | (-) 317 | -0.005805 |
| 5 5 1 5 | 4 1 1 1 | 4 15 | (+) 326 | 0.003862 |
| 5 5 1 5 | 4 1 1 1 | 4 15 | (-) 326 | -0.004288 |
| 5 5 1 5 | 5 1 1 1 | 5 15 | (+) 327 | 0.004302 |
| 5 5 1 5 | 5 1 1 1 | 5 15 | (-) 327 | -0.006915 |
| 5 5 1 5 | 3 1 2 1 | 9 15 | (+) 331 | -0.004076 |
| 5 5 1 5 | 3 1 2 1 | 9 15 | (-) 331 | 0.006863 |
| 5 5 1 5 | 4 1 2 1 | 10 15 | (+) 332 | 0.003610 |
| 5 5 1 5 | 4 1 2 1 | 10 15 | (-) 332 | 0.005660 |
| 5 5 1 5 | 5 1 2 1 | 11 15 | (-) 333 | 0.003103 |
| 5 5 1 5 | 6 1 2 1 | 12 15 | (-) 334 | -0.003551 |
| 5 5 1 5 | 6 2 1 1 | 6 16 | (-) 351 | 0.003561 |
| 5 5 1 5 | 3 3 1 1 | 3 17 | (-) 371 | 0.004254 |
| 5 5 1 5 | 5 3 1 1 | 5 17 | (-) 373 | -0.004254 |
| 5 5 1 5 | 1 4 1 1 | 1 18 | (-) 392 | 0.004614 |
| 5 5 1 5 | 3 4 1 1 | 3 18 | (-) 394 | -0.004614 |
| 6 5 2 5 | 1 1 1 1 | 13 15 | (-) 335 | 0.006243 |
| 6 5 2 5 | 2 1 1 1 | 14 15 | (-) 336 | -0.005258 |
| 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 461 | -0.004818 |
| 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 462 | 0.004294 |
| 6 2 1 1 | 3 1 1 1 | 3 1 | (-) 463 | 0.004645 |
| 6 2 1 1 | 1 1 2 1 | 4 1 | (-) 464 | -0.004162 |
| 6 2 1 1 | 2 2 2 1 | 5 2 | (-) 480 | -0.003694 |
| 6 2 1 1 | 1 2 1 2 | 1 4 | (-) 506 | 0.007425 |
| 6 2 1 1 | 3 2 2 2 | 6 4 | (-) 511 | 0.004316 |
| 5 2 2 1 | 1 1 1 1 | 7 1 | (-) 467 | 0.011554 |
| 5 2 2 1 | 4 1 1 1 | 10 1 | (-) 470 | -0.007568 |
| 5 2 2 1 | 5 1 1 1 | 11 1 | (-) 471 | -0.006721 |
| 5 2 2 1 | 6 1 1 1 | 12 1 | (-) 472 | 0.006764 |
| 5 2 2 1 | 4 1 1 2 | 10 3 | (+) 500 | 0.003556 |
| 5 2 2 1 | 5 1 1 2 | 11 3 | (+) 501 | -0.003413 |
| 8 2 3 1 | 1 1 1 2 | 13 3 | (-) 503 | -0.004043 |
| 2 2 5 1 | 1 1 1 2 | 14 3 | (-) 504 | 0.003709 |
| 6 1 1 2 | 3 1 1 1 | 3 5 | (-) 523 | -0.004399 |
| 6 1 1 2 | 1 3 2 1 | 4 7 | (-) 554 | -0.003207 |
| 6 1 1 2 | 3 4 1 1 | 3 8 | (+) 568 | 0.003342 |
| 5 1 2 2 | 3 4 1 1 | 9 8 | (-) 574 | -0.005148 |
| 5 1 2 2 | 4 4 1 1 | 10 8 | (+) 575 | 0.004330 |
| 5 1 2 2 | 4 4 1 1 | 10 8 | (-) 575 | -0.006149 |
| 5 1 2 2 | 1 5 1 1 | 7 9 | (-) 587 | -0.003139 |
| 5 1 2 2 | 2 5 1 1 | 8 9 | (-) 588 | -0.008718 |
| 5 1 2 2 | 3 5 1 1 | 9 9 | (-) 589 | 0.003473 |
| 8 1 3 2 | 1 2 1 1 | 13 6 | (-) 548 | 0.003708 |
| 8 1 3 2 | 1 3 1 1 | 13 7 | (+) 563 | 0.004101 |
| 2 1 5 2 | 1 2 1 1 | 14 6 | (+) 549 | -0.008292 |
| 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | 0.008098 |
| 2 1 5 2 | 2 2 1 1 | 15 6 | (+) 550 | -0.003685 |
| 2 1 5 2 | 2 2 1 1 | 15 6 | (-) 550 | -0.005382 |
| 5 6 2 5 | 2 3 1 1 | 8 13 | (+) 648 | -0.003334 |
| 8 6 3 5 | 1 1 1 1 | 13 11 | (-) 623 | 0.003674 |
| 8 6 3 5 | 1 3 1 1 | 13 13 | (-) 653 | 0.005223 |
| 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 656 | 0.004818 |
| 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 657 | -0.004294 |
| 7 3 1 1 | 3 1 1 1 | 3 1 | (-) 658 | -0.004645 |
| 7 3 1 1 | 1 1 2 1 | 4 1 | (-) 659 | 0.004162 |
| 7 3 1 1 | 2 1 2 1 | 5 1 | (-) 660 | 0.007568 |
| 7 3 1 1 | 3 2 2 1 | 6 2 | (-) 676 | -0.003694 |
| 7 3 1 1 | 2 2 1 2 | 2 4 | (-) 702 | 0.007425 |
| 7 3 1 1 | 3 2 2 2 | 6 4 | (-) 706 | -0.004316 |
| 5 3 3 1 | 1 1 1 1 | 8 1 | (-) 663 | 0.011554 |
| 5 3 3 1 | 4 1 1 1 | 11 1 | (-) 666 | 0.006721 |
| 5 3 3 1 | 5 1 1 1 | 12 1 | (-) 667 | -0.006764 |
| 5 3 3 1 | 3 1 1 2 | 10 3 | (+) 695 | -0.003556 |
| 5 3 3 1 | 4 1 1 2 | 11 3 | (+) 696 | 0.003413 |
| 5 3 3 1 | 6 1 1 2 | 13 3 | (-) 698 | 0.004043 |
| 3 3 5 1 | 2 1 1 2 | 15 3 | (-) 700 | -0.003709 |
| 7 4 1 2 | 3 1 1 1 | 3 5 | (-) 718 | 0.004399 |
| 7 1 1 3 | 3 2 2 1 | 6 7 | (-) 751 | -0.003708 |
| 7 1 1 3 | 2 3 1 1 | 2 8 | (-) 762 | 0.003207 |
| 7 1 1 3 | 1 4 1 1 | 1 9 | (+) 776 | -0.003342 |
| 7 1 1 3 | 2 4 1 1 | 2 9 | (-) 777 | 0.005148 |
| 7 1 1 3 | 3 5 2 1 | 6 10 | (-) 796 | -0.008718 |
| 8 1 2 3 | 1 5 1 1 | 7 10 | (-) 797 | 0.003473 |
| 5 1 3 3 | 4 1 1 1 | 11 6 | (-) 741 | 0.003674 |
| 5 1 3 3 | 5 2 1 1 | 12 7 | (+) 757 | 0.008292 |
| 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | -0.008098 |
| 5 1 3 3 | 6 2 1 1 | 13 7 | (+) 758 | 0.003685 |
| 5 1 3 3 | 6 2 1 1 | 13 7 | (-) 758 | 0.005382 |
| 5 1 3 3 | 4 3 1 1 | 11 8 | (+) 771 | -0.004101 |
| 5 1 3 3 | 1 4 1 1 | 8 9 | (+) 783 | -0.004330 |
| 5 1 3 3 | 1 4 1 1 | 8 9 | (-) 783 | 0.006149 |
| 3 1 5 3 | 2 4 1 1 | 15 9 | (-) 790 | -0.003139 |
| 5 7 3 5 | 2 3 1 1 | 9 13 | (+) 844 | 0.003334 |
| 5 7 3 5 | 6 3 1 1 | 13 13 | (-) 848 | -0.005223 |
| 6 4 3 1 | 1 1 1 2 | 6 2 | (+) 865 | 0.004649 |
| 6 4 3 1 | 1 1 1 2 | 6 2 | (-) 865 | 0.006911 |
| 6 4 3 1 | 2 1 1 2 | 7 2 | (-) 866 | 0.005015 |
| 7 3 2 2 | 1 1 1 1 | 3 3 | (-) 871 | 0.006355 |
| 4 3 5 2 | 1 2 1 1 | 9 4 | (+) 886 | -0.004649 |
| 4 3 5 2 | 1 2 1 1 | 9 4 | (-) 886 | -0.006911 |
| 8 2 1 3 | 1 1 1 1 | 1 5 | (-) 887 | -0.005015 |
| 8 2 1 3 | 1 1 2 1 | 2 5 | (+) 888 | -0.008333 |
| 8 2 1 3 | 1 2 1 1 | 1 6 | (+) 896 | 0.003610 |
| 6 2 3 3 | 1 1 1 1 | 6 5 | (-) 892 | -0.006355 |
| 4 2 5 3 | 1 1 1 1 | 9 5 | (+) 895 | -0.004076 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9785
Printed all single excitations greater than 0.199399
Printed all double excitations greater than 0.003098
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 836
Converging for 3 roots.
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 6
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6376399602 17.3510659450
2 0.8923926466 24.2832391716
3 1.1409907562 31.0479378479
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -107.074536286920846
@@ 6 2 -106.819783600577807
@@ 6 3 -106.571185490900234
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.3511 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9577 %
Double Excitation Contribution : 4.0423 %
||T1||/||T2|| : 4.8722
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 2 | 4 | | 0.968216 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.097941 |
| 1 1 5 2 | 1 4 1 1 | 19 8 | 180 | -0.048069 |
| 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.064051 |
| 5 4 1 3 | 6 1 2 1 | 12 10 | 219 | -0.041865 |
| 5 6 1 5 | 5 2 1 1 | 5 12 | 258 | -0.052875 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9788
Printed all single excitations greater than 0.195916
Printed all double excitations greater than 0.040211
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.2832 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1275 %
Double Excitation Contribution : 3.8725 %
||T1||/||T2|| : 4.9823
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 1 | 14 | | 0.977089 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 5 4 2 1 | 11 8 | 172 | -0.041022 |
| 6 1 2 2 | 2 5 1 1 | 14 9 | 198 | 0.063419 |
| 1 1 5 2 | 3 3 1 1 | 21 7 | 159 | 0.061574 |
| 5 4 1 3 | 4 1 1 1 | 4 10 | 211 | -0.041712 |
| 5 6 1 5 | 5 2 1 1 | 5 12 | 258 | 0.052577 |
| 1 6 5 5 | 2 1 1 1 | 20 11 | 250 | -0.064341 |
| 5 5 2 5 | 6 4 1 1 | 12 18 | 566 | -0.051405 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9877
Printed all single excitations greater than 0.196089
Printed all double excitations greater than 0.039357
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 31.0479 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2650 %
Double Excitation Contribution : 4.7350 %
||T1||/||T2|| : 4.4854
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 7 | | 0.971699 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 2 2 1 2 | 20 4 | 89 | 0.057075 |
| 6 1 1 1 | 3 4 2 2 | 6 9 | 425 | -0.072925 |
| 5 1 2 1 | 5 4 1 2 | 11 9 | 430 | 0.054562 |
| 8 1 3 1 | 1 4 1 2 | 13 9 | 432 | 0.046759 |
| 2 1 5 1 | 2 5 1 1 | 15 5 | 374 | 0.054611 |
| 2 1 5 1 | 2 4 1 2 | 15 9 | 434 | 0.089084 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9843
Printed all single excitations greater than 0.195208
Printed all double excitations greater than 0.043520
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 1657
Converging for 3 roots.
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 6
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5752152592 15.6524034215
2 0.8789807229 23.9182821645
3 1.1270744710 30.6692564636
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -107.136960987933747
@@ 6 2 -106.833195524215512
@@ 6 3 -106.585101776133428
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.6524 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1233 %
Double Excitation Contribution (+/-): 0.1756 % / 0.7011 %
||T1||/||T2|| : 10.6332
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 2 | 4 | | 0.978554 |
+-----------------------------------------------------------------------------+
| 1 1 5 2 | 1 4 1 1 | 19 8 | (-) 180 | -0.019837 |
| 1 1 5 2 | 4 5 1 1 | 22 9 | (-) 206 | 0.034078 |
| 5 4 1 3 | 6 1 2 1 | 12 10 | (-) 219 | -0.022199 |
| 5 6 1 5 | 5 2 1 1 | 5 12 | (-) 258 | -0.024289 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9799
Printed all single excitations greater than 0.199121
Printed all double excitations greater than 0.018726
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.9183 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0023 %
Double Excitation Contribution (+/-): 0.1500 % / 0.8477 %
||T1||/||T2|| : 9.9613
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 1 | 14 | | 0.987889 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 5 4 2 1 | 11 8 | (-) 172 | -0.020675 |
| 6 1 2 2 | 2 5 1 1 | 14 9 | (-) 198 | 0.031853 |
| 1 1 5 2 | 3 3 1 1 | 21 7 | (-) 159 | 0.032274 |
| 5 4 1 3 | 4 1 1 1 | 4 10 | (-) 211 | -0.020814 |
| 5 5 2 5 | 6 4 1 1 | 12 18 | (-) 566 | 0.030069 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9898
Printed all single excitations greater than 0.199000
Printed all double excitations greater than 0.019977
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 30.6693 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6760 %
Double Excitation Contribution (+/-): 0.2405 % / 1.0835 %
||T1||/||T2|| : 8.6330
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 7 | | 0.984887 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 2 2 1 2 | 20 4 | (-) 89 | -0.024822 |
| 6 1 1 1 | 3 4 2 2 | 6 9 | (-) 425 | 0.038352 |
| 5 1 2 1 | 5 4 1 2 | 11 9 | (-) 430 | -0.028896 |
| 8 1 3 1 | 1 4 1 2 | 13 9 | (-) 432 | -0.023868 |
| 2 1 5 1 | 2 5 1 1 | 15 5 | (-) 374 | 0.031306 |
| 2 1 5 1 | 2 4 1 2 | 15 9 | (-) 434 | -0.031900 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9877
Printed all single excitations greater than 0.198672
Printed all double excitations greater than 0.023013
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 836
Converging for 3 roots.
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 7
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6376399602 17.3510659450
2 0.8923926466 24.2832391716
3 1.1409907562 31.0479378479
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -107.074536286920832
@@ 7 2 -106.819783600577807
@@ 7 3 -106.571185490900262
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.3511 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9577 %
Double Excitation Contribution : 4.0423 %
||T1||/||T2|| : 4.8722
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 2 | 4 | | 0.968216 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.064051 |
| 5 1 1 3 | 6 5 2 1 | 12 10 | 219 | -0.048069 |
| 1 1 5 3 | 1 3 1 1 | 19 8 | 180 | -0.041865 |
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.097941 |
| 5 7 1 5 | 5 2 1 1 | 5 12 | 258 | -0.052875 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9788
Printed all single excitations greater than 0.195916
Printed all double excitations greater than 0.040211
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.2832 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1275 %
Double Excitation Contribution : 3.8725 %
||T1||/||T2|| : 4.9823
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 1 | 14 | | 0.977089 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 5 3 2 1 | 11 8 | 172 | -0.041712 |
| 5 1 1 3 | 4 5 1 1 | 4 10 | 211 | -0.041022 |
| 6 1 2 3 | 2 4 1 1 | 14 9 | 198 | 0.061574 |
| 1 1 5 3 | 3 2 1 1 | 21 7 | 159 | 0.063419 |
| 5 7 1 5 | 5 2 1 1 | 5 12 | 258 | 0.052577 |
| 1 7 5 5 | 2 1 1 1 | 20 11 | 250 | -0.064341 |
| 5 5 3 5 | 5 4 1 1 | 12 18 | 671 | -0.051405 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9877
Printed all single excitations greater than 0.196089
Printed all double excitations greater than 0.039357
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 31.0479 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2650 %
Double Excitation Contribution : 4.7350 %
||T1||/||T2|| : 4.4854
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 8 | | 0.971699 |
+-----------------------------------------------------------------------------+
| 1 3 5 1 | 2 2 1 2 | 20 4 | 89 | 0.057075 |
| 5 1 3 1 | 4 5 1 2 | 11 10 | 550 | -0.072925 |
| 3 1 5 1 | 2 5 1 1 | 15 5 | 479 | 0.054611 |
| 7 2 1 2 | 1 1 1 1 | 1 11 | 555 | 0.046759 |
| 7 2 1 2 | 3 1 1 1 | 3 11 | 557 | 0.054562 |
| 7 2 1 2 | 2 1 2 1 | 5 11 | 559 | 0.089084 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9843
Printed all single excitations greater than 0.195208
Printed all double excitations greater than 0.043520
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 1657
Converging for 3 roots.
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 7
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5752152592 15.6524034215
2 0.8789807229 23.9182821645
3 1.1270744710 30.6692564636
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -107.136960987933733
@@ 7 2 -106.833195524215512
@@ 7 3 -106.585101776133413
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.6524 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1233 %
Double Excitation Contribution (+/-): 0.1756 % / 0.7011 %
||T1||/||T2|| : 10.6332
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 2 | 4 | | 0.978554 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 3 1 1 | 6 8 | (-) 167 | 0.034078 |
| 5 1 1 3 | 6 5 2 1 | 12 10 | (-) 219 | -0.019837 |
| 1 1 5 3 | 1 3 1 1 | 19 8 | (-) 180 | -0.022199 |
| 5 7 1 5 | 5 2 1 1 | 5 12 | (-) 258 | -0.024289 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9799
Printed all single excitations greater than 0.199121
Printed all double excitations greater than 0.018726
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.9183 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0023 %
Double Excitation Contribution (+/-): 0.1500 % / 0.8477 %
||T1||/||T2|| : 9.9613
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 1 | 14 | | 0.987889 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 5 3 2 1 | 11 8 | (-) 172 | -0.020814 |
| 5 1 1 3 | 4 5 1 1 | 4 10 | (-) 211 | -0.020675 |
| 6 1 2 3 | 2 4 1 1 | 14 9 | (-) 198 | 0.032274 |
| 1 1 5 3 | 3 2 1 1 | 21 7 | (-) 159 | 0.031853 |
| 5 5 3 5 | 5 4 1 1 | 12 18 | (-) 671 | 0.030069 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9898
Printed all single excitations greater than 0.199000
Printed all double excitations greater than 0.019977
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 30.6693 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6760 %
Double Excitation Contribution (+/-): 0.2405 % / 1.0835 %
||T1||/||T2|| : 8.6330
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 8 | | 0.984887 |
+-----------------------------------------------------------------------------+
| 1 3 5 1 | 2 2 1 2 | 20 4 | (-) 89 | -0.024822 |
| 5 1 3 1 | 4 5 1 2 | 11 10 | (-) 550 | 0.038352 |
| 3 1 5 1 | 2 5 1 1 | 15 5 | (-) 479 | 0.031306 |
| 7 2 1 2 | 1 1 1 1 | 1 11 | (-) 555 | -0.023868 |
| 7 2 1 2 | 3 1 1 1 | 3 11 | (-) 557 | -0.028896 |
| 7 2 1 2 | 2 1 2 1 | 5 11 | (-) 559 | -0.031900 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9877
Printed all single excitations greater than 0.198672
Printed all double excitations greater than 0.023013
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 740
Converging for 3 roots.
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 8
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8567646754 23.3137527610
2 0.8594539498 23.3869316380
3 1.3962785634 37.9946724519
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -106.855411571689686
@@ 8 2 -106.852722297363400
@@ 8 3 -106.315897683765797
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 : 97.8127 %
Double Excitation Contribution : 2.1873 %
||T1||/||T2|| : 6.6872
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 6 | | 0.689244 |
| 7 2 | 1 1 | 3 | | -0.689244 |
+-----------------------------------------------------------------------------+
| 6 1 3 1 | 1 1 1 2 | 6 6 | 602 | -0.030263 |
| 7 3 2 3 | 3 1 1 1 | 5 13 | 664 | 0.030263 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9757
Printed all single excitations greater than 0.197801
Printed all double excitations greater than 0.029579
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.3869 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6339 %
Double Excitation Contribution : 3.3661 %
||T1||/||T2|| : 5.3579
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 6 | | 0.687139 |
| 7 2 | 1 1 | 3 | | 0.687139 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 2 2 2 2 | 5 4 | 211 | 0.067615 |
| 7 2 1 1 | 2 2 2 2 | 5 4 | 406 | 0.067615 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9765
Printed all single excitations greater than 0.196605
Printed all double excitations greater than 0.036694
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 37.9947 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0468 %
Double Excitation Contribution : 99.9532 %
||T1||/||T2|| : 0.0216
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 2 1 | 7 | | 0.014763 |
| 7 2 | 2 1 | 4 | | -0.014760 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 2 2 2 2 | 5 4 | 211 | 0.599060 |
| 5 3 2 1 | 6 1 1 2 | 12 3 | 203 | 0.243275 |
| 2 7 5 5 | 2 2 1 1 | 15 12 | 341 | 0.219455 |
| 7 2 1 1 | 2 2 2 2 | 5 4 | 406 | -0.599060 |
| 5 2 3 1 | 5 1 1 2 | 12 3 | 398 | -0.243273 |
| 3 6 5 5 | 2 2 1 1 | 15 12 | 536 | -0.219458 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9659
Printed all single excitations greater than 0.004326
Printed all double excitations greater than 0.199953
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 1471
Converging for 3 roots.
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 8
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8220907211 22.3702264673
2 0.8504333342 23.1414682020
3 1.2307582870 33.4906366164
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -106.890085526033118
@@ 8 2 -106.861742912930040
@@ 8 3 -106.481417960160044
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.3702 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4001 %
Double Excitation Contribution (+/-): 0.1208 % / 0.4791 %
||T1||/||T2|| : 12.8720
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 6 | | 0.690095 |
| 7 2 | 1 1 | 3 | | 0.690095 |
+-----------------------------------------------------------------------------+
| 1 4 5 1 | 4 1 1 2 | 22 2 | (-) 45 | -0.003173 |
| 5 3 1 2 | 1 1 1 1 | 1 3 | (-) 47 | -0.003173 |
| 7 3 3 2 | 1 2 1 1 | 16 4 | (+) 85 | -0.005091 |
| 1 3 5 2 | 1 2 1 1 | 19 4 | (-) 88 | -0.003853 |
| 1 3 5 2 | 3 2 1 1 | 21 4 | (-) 90 | -0.005169 |
| 5 2 1 3 | 3 1 1 1 | 3 5 | (-) 95 | 0.004083 |
| 5 2 1 3 | 5 1 1 1 | 5 5 | (-) 97 | 0.005129 |
| 5 2 1 3 | 1 2 1 1 | 1 6 | (+) 116 | 0.003611 |
| 5 2 1 3 | 1 2 1 1 | 1 6 | (-) 116 | 0.005129 |
| 5 2 1 3 | 3 2 1 1 | 3 6 | (-) 118 | 0.004083 |
| 6 2 2 3 | 2 1 1 1 | 14 5 | (+) 106 | -0.005091 |
| 6 2 2 3 | 2 2 1 1 | 14 6 | (-) 129 | 0.004256 |
| 7 2 3 3 | 1 1 1 1 | 16 5 | (+) 108 | -0.008333 |
| 7 2 3 3 | 2 1 1 1 | 17 5 | (-) 109 | -0.005169 |
| 7 2 3 3 | 1 2 1 1 | 16 6 | (-) 131 | 0.004256 |
| 1 2 5 3 | 1 1 1 1 | 19 5 | (-) 111 | -0.003853 |
| 1 2 5 3 | 5 1 1 1 | 23 5 | (+) 115 | -0.004076 |
| 1 2 5 3 | 4 2 1 1 | 22 6 | (-) 137 | 0.004614 |
| 5 8 1 5 | 1 1 1 1 | 1 7 | (-) 139 | 0.004614 |
| 6 3 1 1 | 1 1 1 1 | 1 1 | (-) 162 | -0.004817 |
| 6 3 1 1 | 2 1 1 1 | 2 1 | (-) 163 | 0.004294 |
| 6 3 1 1 | 3 1 1 1 | 3 1 | (-) 164 | 0.004645 |
| 6 3 1 1 | 1 1 2 1 | 4 1 | (-) 165 | -0.004162 |
| 6 3 1 1 | 2 1 2 1 | 5 1 | (-) 166 | -0.011553 |
| 6 3 1 1 | 3 2 1 1 | 3 2 | (-) 179 | 0.003694 |
| 6 3 1 1 | 3 2 2 2 | 6 4 | (-) 212 | 0.004320 |
| 5 3 2 1 | 2 1 1 1 | 8 1 | (-) 169 | -0.007568 |
| 5 3 2 1 | 5 1 1 1 | 11 1 | (-) 172 | -0.006722 |
| 5 3 2 1 | 6 1 1 1 | 12 1 | (-) 173 | 0.006764 |
| 5 3 2 1 | 4 1 1 2 | 10 3 | (+) 201 | 0.003556 |
| 5 3 2 1 | 5 1 1 2 | 11 3 | (+) 202 | -0.003413 |
| 8 3 3 1 | 1 1 1 2 | 13 3 | (-) 204 | -0.004042 |
| 2 3 5 1 | 1 1 1 2 | 14 3 | (-) 205 | -0.007426 |
| 2 3 5 1 | 2 1 1 2 | 15 3 | (-) 206 | 0.003707 |
| 6 4 1 2 | 3 1 1 1 | 3 5 | (-) 224 | -0.004395 |
| 6 1 1 3 | 1 2 2 1 | 4 7 | (-) 255 | -0.003207 |
| 6 1 1 3 | 3 3 1 1 | 3 8 | (+) 269 | 0.003342 |
| 6 1 1 3 | 2 4 1 1 | 2 9 | (-) 283 | 0.003674 |
| 5 1 2 3 | 5 1 1 1 | 11 6 | (-) 247 | 0.003708 |
| 5 1 2 3 | 1 3 1 1 | 7 8 | (-) 273 | -0.005148 |
| 5 1 2 3 | 4 3 1 1 | 10 8 | (+) 276 | 0.004331 |
| 5 1 2 3 | 4 3 1 1 | 10 8 | (-) 276 | -0.006148 |
| 8 1 3 3 | 1 2 1 1 | 13 7 | (+) 264 | 0.004101 |
| 2 1 5 3 | 1 1 1 1 | 14 6 | (+) 250 | -0.008295 |
| 2 1 5 3 | 1 1 1 1 | 14 6 | (-) 250 | 0.008096 |
| 2 1 5 3 | 2 1 1 1 | 15 6 | (+) 251 | -0.003683 |
| 2 1 5 3 | 2 1 1 1 | 15 6 | (-) 251 | -0.005382 |
| 6 7 1 5 | 2 2 1 1 | 2 12 | (-) 328 | 0.008718 |
| 6 7 1 5 | 3 2 1 1 | 3 12 | (-) 329 | -0.003473 |
| 5 7 2 5 | 3 3 1 1 | 9 13 | (+) 350 | -0.003334 |
| 8 7 3 5 | 1 3 1 1 | 13 13 | (-) 354 | 0.005223 |
| 2 7 5 5 | 1 1 1 1 | 14 11 | (-) 325 | 0.003140 |
| 7 2 1 1 | 1 1 1 1 | 1 1 | (-) 357 | -0.004817 |
| 7 2 1 1 | 2 1 1 1 | 2 1 | (-) 358 | 0.004294 |
| 7 2 1 1 | 3 1 1 1 | 3 1 | (-) 359 | 0.004645 |
| 7 2 1 1 | 1 1 2 1 | 4 1 | (-) 360 | -0.004162 |
| 7 2 1 1 | 1 2 2 2 | 4 4 | (-) 405 | -0.007426 |
| 7 2 1 1 | 3 2 2 2 | 6 4 | (-) 407 | 0.004320 |
| 8 2 2 1 | 1 1 1 1 | 7 1 | (-) 363 | 0.007568 |
| 5 2 3 1 | 3 1 1 1 | 10 1 | (-) 366 | -0.011553 |
| 5 2 3 1 | 4 1 1 1 | 11 1 | (-) 367 | -0.006722 |
| 5 2 3 1 | 5 1 1 1 | 12 1 | (-) 368 | 0.006764 |
| 5 2 3 1 | 1 2 1 1 | 8 2 | (-) 379 | 0.003694 |
| 5 2 3 1 | 3 1 1 2 | 10 3 | (+) 396 | 0.003556 |
| 5 2 3 1 | 4 1 1 2 | 11 3 | (+) 397 | -0.003413 |
| 5 2 3 1 | 6 1 1 2 | 13 3 | (-) 399 | -0.004042 |
| 3 2 5 1 | 1 1 1 2 | 14 3 | (-) 400 | 0.003707 |
| 7 1 1 2 | 3 1 1 1 | 3 5 | (-) 419 | -0.004395 |
| 7 1 1 2 | 2 4 1 1 | 2 8 | (-) 463 | -0.003207 |
| 7 1 1 2 | 1 5 1 1 | 1 9 | (+) 477 | 0.003342 |
| 7 1 1 2 | 1 5 2 1 | 4 9 | (-) 480 | 0.005148 |
| 5 1 3 2 | 3 2 1 1 | 10 6 | (-) 441 | -0.003140 |
| 5 1 3 2 | 1 3 1 1 | 8 7 | (-) 454 | -0.003708 |
| 5 1 3 2 | 5 3 1 1 | 12 7 | (+) 458 | -0.008295 |
| 5 1 3 2 | 5 3 1 1 | 12 7 | (-) 458 | 0.008096 |
| 5 1 3 2 | 6 3 1 1 | 13 7 | (+) 459 | -0.003683 |
| 5 1 3 2 | 6 3 1 1 | 13 7 | (-) 459 | -0.005382 |
| 5 1 3 2 | 4 4 1 1 | 11 8 | (+) 472 | 0.004101 |
| 5 1 3 2 | 1 5 1 1 | 8 9 | (+) 484 | 0.004331 |
| 5 1 3 2 | 1 5 1 1 | 8 9 | (-) 484 | -0.006148 |
| 3 1 5 2 | 1 2 1 1 | 14 6 | (-) 445 | 0.008718 |
| 3 1 5 2 | 2 2 1 1 | 15 6 | (-) 446 | -0.003473 |
| 7 4 1 3 | 2 1 2 1 | 5 10 | (-) 496 | -0.003674 |
| 5 6 3 5 | 1 3 1 1 | 8 13 | (+) 544 | -0.003334 |
| 5 6 3 5 | 6 3 1 1 | 13 13 | (-) 549 | 0.005223 |
| 8 1 1 1 | 1 1 1 2 | 1 6 | (+) 597 | -0.008227 |
| 8 1 1 1 | 1 1 1 2 | 1 6 | (-) 597 | 0.013246 |
| 8 1 1 1 | 1 1 2 2 | 2 6 | (-) 598 | 0.003544 |
| 8 1 1 1 | 1 2 1 2 | 1 7 | (-) 606 | -0.011573 |
| 8 1 1 1 | 1 2 2 2 | 2 7 | (-) 607 | 0.004575 |
| 8 1 1 1 | 1 4 1 2 | 1 9 | (-) 624 | -0.006623 |
| 7 1 2 1 | 3 5 1 1 | 5 5 | (+) 592 | 0.004333 |
| 7 1 2 1 | 1 1 1 2 | 3 6 | (-) 599 | 0.005016 |
| 7 1 2 1 | 2 1 1 2 | 4 6 | (+) 600 | 0.003607 |
| 7 1 2 1 | 2 1 1 2 | 4 6 | (-) 600 | -0.004744 |
| 7 1 2 1 | 1 2 1 2 | 3 7 | (-) 608 | 0.005805 |
| 7 1 2 1 | 2 2 1 2 | 4 7 | (-) 609 | 0.006354 |
| 7 1 2 1 | 1 3 1 2 | 3 8 | (+) 617 | -0.003861 |
| 7 1 2 1 | 1 3 1 2 | 3 8 | (-) 617 | 0.004289 |
| 7 1 2 1 | 2 3 1 2 | 4 8 | (+) 618 | -0.004301 |
| 7 1 2 1 | 2 3 1 2 | 4 8 | (-) 618 | 0.006916 |
| 7 1 2 1 | 1 4 1 2 | 3 9 | (-) 626 | -0.006244 |
| 7 1 2 1 | 2 4 1 2 | 4 9 | (-) 627 | 0.005258 |
| 6 1 3 1 | 1 5 1 1 | 6 5 | (-) 593 | 0.004166 |
| 6 1 3 1 | 2 5 1 1 | 7 5 | (+) 594 | 0.004649 |
| 6 1 3 1 | 2 5 1 1 | 7 5 | (-) 594 | 0.006911 |
| 6 1 3 1 | 3 5 1 1 | 8 5 | (+) 595 | -0.003600 |
| 6 1 3 1 | 1 1 1 2 | 6 6 | (-) 602 | -0.014581 |
| 6 1 3 1 | 2 1 1 2 | 7 6 | (-) 603 | 0.005652 |
| 6 1 3 1 | 3 1 1 2 | 8 6 | (-) 604 | -0.011181 |
| 6 1 3 1 | 3 3 1 2 | 8 8 | (-) 622 | -0.003343 |
| 4 1 5 1 | 1 1 1 2 | 9 6 | (-) 605 | 0.004033 |
| 8 2 1 2 | 1 2 2 1 | 2 12 | (+) 652 | 0.004333 |
| 7 2 2 2 | 1 2 1 1 | 3 12 | (-) 653 | 0.004166 |
| 7 2 2 2 | 2 2 1 1 | 4 12 | (+) 654 | -0.004649 |
| 7 2 2 2 | 2 2 1 1 | 4 12 | (-) 654 | -0.006911 |
| 7 2 2 2 | 3 2 1 1 | 5 12 | (+) 655 | -0.003600 |
| 6 2 3 2 | 2 2 1 1 | 7 12 | (+) 657 | -0.008227 |
| 6 2 3 2 | 2 2 1 1 | 7 12 | (-) 657 | 0.013246 |
| 6 2 3 2 | 3 2 1 1 | 8 12 | (-) 658 | 0.003544 |
| 4 2 5 2 | 1 2 1 1 | 9 12 | (-) 659 | -0.005016 |
| 8 3 1 3 | 1 1 1 1 | 1 13 | (+) 660 | 0.003607 |
| 8 3 1 3 | 1 1 1 1 | 1 13 | (-) 660 | -0.004744 |
| 8 3 1 3 | 1 2 1 1 | 1 14 | (-) 669 | -0.006354 |
| 7 3 2 3 | 1 1 1 1 | 3 13 | (+) 662 | 0.008333 |
| 7 3 2 3 | 1 1 1 1 | 3 13 | (-) 662 | -0.011181 |
| 7 3 2 3 | 2 1 1 1 | 4 13 | (-) 663 | 0.004033 |
| 7 3 2 3 | 3 1 1 1 | 5 13 | (-) 664 | -0.014581 |
| 6 3 3 3 | 1 1 1 1 | 6 13 | (-) 665 | 0.005652 |
| 6 3 3 3 | 2 1 1 1 | 7 13 | (-) 666 | -0.011573 |
| 6 3 3 3 | 3 1 1 1 | 8 13 | (-) 667 | 0.004575 |
| 4 3 5 3 | 1 1 1 1 | 9 13 | (-) 668 | 0.005805 |
| 4 3 5 3 | 1 2 1 1 | 9 14 | (+) 677 | -0.003861 |
| 4 3 5 3 | 1 2 1 1 | 9 14 | (-) 677 | 0.004289 |
| 8 5 1 5 | 1 1 1 1 | 1 15 | (+) 678 | -0.004301 |
| 8 5 1 5 | 1 1 1 1 | 1 15 | (-) 678 | 0.006916 |
| 8 5 1 5 | 1 2 1 1 | 1 16 | (-) 687 | 0.005258 |
| 7 5 2 5 | 3 1 1 1 | 5 15 | (+) 682 | 0.004076 |
| 7 5 2 5 | 3 1 1 1 | 5 15 | (-) 682 | -0.006623 |
| 6 5 3 5 | 1 1 1 1 | 6 15 | (+) 683 | -0.003611 |
| 6 5 3 5 | 2 1 1 1 | 7 15 | (-) 684 | -0.003343 |
| 4 5 5 5 | 1 1 1 1 | 9 15 | (-) 686 | -0.006244 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9785
Printed all single excitations greater than 0.199399
Printed all double excitations greater than 0.003098
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.1415 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9845 %
Double Excitation Contribution (+/-): 0.1526 % / 0.8629 %
||T1||/||T2|| : 9.8731
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 6 | | -0.692840 |
| 7 2 | 1 1 | 3 | | 0.692840 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 211 | 0.035222 |
| 7 2 1 1 | 2 2 2 2 | 5 4 | (-) 406 | -0.035222 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9811
Printed all single excitations greater than 0.198982
Printed all double excitations greater than 0.020154
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 33.4906 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.2481 %
Double Excitation Contribution (+/-): 0.5558 % / 97.1961 %
||T1||/||T2|| : 0.1517
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 5 | 1 1 | 9 | | 0.122591 |
| 8 1 | 1 2 | 2 | | -0.085290 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 211 | -0.669617 |
| 7 2 1 1 | 2 2 2 2 | 5 4 | (-) 406 | -0.669617 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9587
Printed all single excitations greater than 0.029987
Printed all double excitations greater than 0.197739
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 20
Number of t2 amplitudes : 981
Total number of amplitudes in ccsd : 1001
Iter. 1: Coupled cluster RSTAR energy : -107.7121762471335416
Iter. 1: Coupled cluster CC3 energy : -107.7163817981000449
Iter. 2: Coupled cluster CC3 energy : -107.7165578614876864
Iter. 3: Coupled cluster CC3 energy : -107.7166239786659361
Iter. 4: Coupled cluster CC3 energy : -107.7166256909279127
Iter. 5: Coupled cluster CC3 energy : -107.7166253306717181
Iter. 6: Coupled cluster CC3 energy : -107.7166253833493670
Iter. 7: Coupled cluster CC3 energy : -107.7166253803202380
CC3 energy converged to within 0.10D-07 is -107.716625380320
Final 2-norm of the CC vector function: 6.72227725D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -107.4802994118
Total RSTAR energy: -107.7121762471
Total CC3 energy: -107.7166253803
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
Gamma-intermediate calculated
BF-intermediate calculated
C-intermediate calculated
D-intermediate calculated
+--------------------------------------------+
! Calculating triplet intermediates for CCLR !
+--------------------------------------------+
Triplet D and CD intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC3 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1001
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC3 excitation energies with Omega= 1.092127
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8885023538 24.1773789206
2 0.9714275817 26.4338891573
3 1.0914118436 29.6988270083
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -106.828123026525446
@@ 1 2 -106.745197798637150
@@ 1 3 -106.625213536691632
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 24.1774 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4595 %
Double Excitation Contribution : 4.5405 %
||T1||/||T2|| : 4.5852
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 6 | | -0.246736 |
| 5 5 | 1 1 | 15 | | 0.921015 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 1 2 | 15 6 | 111 | -0.064418 |
| 5 1 5 1 | 1 2 1 2 | 15 7 | 112 | -0.049157 |
| 5 5 5 5 | 1 1 1 1 | 15 15 | 120 | 0.064612 |
| 6 5 2 1 | 1 1 1 2 | 13 7 | 505 | 0.061382 |
| 7 5 3 1 | 1 1 1 2 | 16 7 | 547 | 0.061382 |
| 1 5 5 1 | 2 1 1 2 | 20 7 | 617 | -0.049135 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9643
Printed all single excitations greater than 0.195407
Printed all double excitations greater than 0.042617
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.4339 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5052 %
Double Excitation Contribution : 5.4948 %
||T1||/||T2|| : 4.1472
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 6 | | 0.913990 |
| 5 5 | 1 1 | 15 | | 0.271918 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 6 6 | 21 | -0.051942 |
| 1 1 1 1 | 2 1 2 2 | 7 6 | 27 | -0.056811 |
| 6 5 2 1 | 1 1 1 2 | 13 7 | 505 | 0.051579 |
| 7 5 3 1 | 1 1 1 2 | 16 7 | 547 | 0.051579 |
| 1 5 5 1 | 1 1 1 2 | 19 7 | 598 | 0.051882 |
| 1 6 5 2 | 1 1 1 1 | 19 13 | 604 | 0.080054 |
| 1 6 5 2 | 1 2 1 1 | 19 14 | 605 | -0.047812 |
| 1 7 5 3 | 1 1 1 1 | 19 16 | 607 | 0.080054 |
| 1 7 5 3 | 1 2 1 1 | 19 17 | 608 | -0.047812 |
| 1 1 5 5 | 2 1 1 1 | 20 19 | 629 | -0.050578 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9712
Printed all single excitations greater than 0.194428
Printed all double excitations greater than 0.046882
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.6988 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4240 %
Double Excitation Contribution : 5.5760 %
||T1||/||T2|| : 4.1151
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 7 | | 0.942120 |
+-----------------------------------------------------------------------------+
| 6 2 5 1 | 1 1 1 2 | 11 3 | 268 | 0.067476 |
| 7 3 5 1 | 1 1 1 2 | 11 3 | 359 | 0.067476 |
| 1 6 5 2 | 2 1 1 1 | 20 13 | 623 | 0.072714 |
| 1 7 5 3 | 2 1 1 1 | 20 16 | 626 | 0.072714 |
| 1 1 5 5 | 2 2 1 1 | 20 20 | 630 | -0.054072 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9540
Printed all single excitations greater than 0.194344
Printed all double excitations greater than 0.047227
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= 1.091412
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.888502 24.177362
2 0.971427 26.433873
3 1.091411 29.698817
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 -106.625213886933849
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 24.1774 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4595 %
Double Excitation Contribution : 4.5405 %
||T1||/||T2|| : 4.5852
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 6 | | -0.246734 |
| 5 5 | 1 1 | 15 | | 0.921016 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 1 2 | 15 6 | 111 | -0.064418 |
| 5 1 5 1 | 1 2 1 2 | 15 7 | 112 | -0.049157 |
| 5 5 5 5 | 1 1 1 1 | 15 15 | 120 | 0.064612 |
| 6 5 2 1 | 1 1 1 2 | 13 7 | 505 | 0.061383 |
| 7 5 3 1 | 1 1 1 2 | 16 7 | 547 | 0.061383 |
| 1 5 5 1 | 2 1 1 2 | 20 7 | 617 | -0.049135 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9643
Printed all single excitations greater than 0.195407
Printed all double excitations greater than 0.042617
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.4339 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5052 %
Double Excitation Contribution : 5.4948 %
||T1||/||T2|| : 4.1472
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 6 | | 0.913991 |
| 5 5 | 1 1 | 15 | | 0.271915 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 6 6 | 21 | -0.051943 |
| 1 1 1 1 | 2 1 2 2 | 7 6 | 27 | -0.056811 |
| 6 5 2 1 | 1 1 1 2 | 13 7 | 505 | 0.051579 |
| 7 5 3 1 | 1 1 1 2 | 16 7 | 547 | 0.051579 |
| 1 5 5 1 | 1 1 1 2 | 19 7 | 598 | 0.051882 |
| 1 6 5 2 | 1 1 1 1 | 19 13 | 604 | 0.080054 |
| 1 6 5 2 | 1 2 1 1 | 19 14 | 605 | -0.047812 |
| 1 7 5 3 | 1 1 1 1 | 19 16 | 607 | 0.080054 |
| 1 7 5 3 | 1 2 1 1 | 19 17 | 608 | -0.047812 |
| 1 1 5 5 | 2 1 1 1 | 20 19 | 629 | -0.050578 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9712
Printed all single excitations greater than 0.194428
Printed all double excitations greater than 0.046882
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.6988 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4240 %
Double Excitation Contribution : 5.5760 %
||T1||/||T2|| : 4.1151
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 7 | | 0.942120 |
+-----------------------------------------------------------------------------+
| 6 2 5 1 | 1 1 1 2 | 11 3 | 268 | 0.067476 |
| 7 3 5 1 | 1 1 1 2 | 11 3 | 359 | 0.067476 |
| 1 6 5 2 | 2 1 1 1 | 20 13 | 623 | 0.072714 |
| 1 7 5 3 | 2 1 1 1 | 20 16 | 626 | 0.072714 |
| 1 1 5 5 | 2 2 1 1 | 20 20 | 630 | -0.054072 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9540
Printed all single excitations greater than 0.194344
Printed all double excitations greater than 0.047227
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= 0.971427
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.888471 24.176514
2 0.971422 26.433749
Converged root to diff. 0.000005 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -106.745202955782432
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 24.1765 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4808 %
Double Excitation Contribution : 4.5192 %
||T1||/||T2|| : 4.5965
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 6 | | -0.246833 |
| 5 5 | 1 1 | 15 | | 0.921109 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 1 2 | 15 6 | 111 | -0.064295 |
| 5 1 5 1 | 1 2 1 2 | 15 7 | 112 | -0.049046 |
| 5 5 5 5 | 1 1 1 1 | 15 15 | 120 | 0.064372 |
| 6 5 2 1 | 1 1 1 2 | 13 7 | 505 | 0.061098 |
| 7 5 3 1 | 1 1 1 2 | 16 7 | 547 | 0.061098 |
| 1 5 5 1 | 2 1 1 2 | 20 7 | 617 | -0.049029 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9643
Printed all single excitations greater than 0.195429
Printed all double excitations greater than 0.042517
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.4337 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5393 %
Double Excitation Contribution : 5.4607 %
||T1||/||T2|| : 4.1609
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 6 | | 0.914175 |
| 5 5 | 1 1 | 15 | | 0.271964 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 6 6 | 21 | -0.051804 |
| 1 1 1 1 | 2 1 2 2 | 7 6 | 27 | -0.056627 |
| 6 5 2 1 | 1 1 1 2 | 13 7 | 505 | 0.051260 |
| 7 5 3 1 | 1 1 1 2 | 16 7 | 547 | 0.051260 |
| 1 5 5 1 | 1 1 1 2 | 19 7 | 598 | 0.051736 |
| 1 6 5 2 | 1 1 1 1 | 19 13 | 604 | 0.079741 |
| 1 6 5 2 | 1 2 1 1 | 19 14 | 605 | -0.047755 |
| 1 7 5 3 | 1 1 1 1 | 19 16 | 607 | 0.079741 |
| 1 7 5 3 | 1 2 1 1 | 19 17 | 608 | -0.047755 |
| 1 1 5 5 | 2 1 1 1 | 20 19 | 629 | -0.050456 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9712
Printed all single excitations greater than 0.194463
Printed all double excitations greater than 0.046736
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.888471
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.888451 24.175984
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 -106.828174287609215
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 24.1760 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4949 %
Double Excitation Contribution : 4.5051 %
||T1||/||T2|| : 4.6040
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 6 | | -0.246784 |
| 5 5 | 1 1 | 15 | | 0.921211 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 1 2 | 15 6 | 111 | -0.064215 |
| 5 1 5 1 | 1 2 1 2 | 15 7 | 112 | -0.048982 |
| 5 5 5 5 | 1 1 1 1 | 15 15 | 120 | 0.064218 |
| 6 5 2 1 | 1 1 1 2 | 13 7 | 505 | 0.060913 |
| 7 5 3 1 | 1 1 1 2 | 16 7 | 547 | 0.060913 |
| 1 5 5 1 | 2 1 1 2 | 20 7 | 617 | -0.048970 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9644
Printed all single excitations greater than 0.195443
Printed all double excitations greater than 0.042450
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 1982
Converging for 3 roots.
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC3 excitation energies with Omega= 1.008994
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7896451119 21.4873365302
2 0.9560199735 26.0146268123
3 1.0090282749 27.4570560673
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -106.926980268393720
@@ 1 2 -106.760605406782744
@@ 1 3 -106.707597105408979
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 : 99.3224 %
Double Excitation Contribution (+/-): 0.1453 % / 0.5323 %
||T1||/||T2|| : 12.1066
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 6 | | -0.478525 |
| 5 5 | 1 1 | 15 | | 0.845775 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 1 2 | 15 6 | (+) 111 | -0.017752 |
| 5 1 5 1 | 1 2 1 2 | 15 7 | (-) 112 | 0.017672 |
| 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 505 | 0.019443 |
| 7 5 3 1 | 1 1 1 2 | 16 7 | (-) 547 | 0.019443 |
| 1 5 5 1 | 2 1 1 2 | 20 7 | (-) 617 | -0.017775 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9726
Printed all single excitations greater than 0.199321
Printed all double excitations greater than 0.016464
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.0146 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2014 %
Double Excitation Contribution (+/-): 0.3972 % / 1.4013 %
||T1||/||T2|| : 7.3892
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 6 | | 0.869517 |
| 5 5 | 1 1 | 15 | | 0.441644 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 1 2 | 15 6 | (-) 111 | 0.043885 |
| 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 505 | 0.030904 |
| 7 5 3 1 | 1 1 1 2 | 16 7 | (-) 547 | 0.030904 |
| 1 6 5 2 | 1 1 1 1 | 19 13 | (-) 604 | -0.039569 |
| 1 7 5 3 | 1 1 1 1 | 19 16 | (-) 607 | -0.039569 |
| 1 1 5 5 | 2 1 1 1 | 20 19 | (-) 629 | -0.027407 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9792
Printed all single excitations greater than 0.198193
Printed all double excitations greater than 0.026822
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.4571 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3575 %
Double Excitation Contribution (+/-): 0.4653 % / 1.1772 %
||T1||/||T2|| : 7.7383
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 7 | | 0.899886 |
| 2 2 | 1 1 | 11 | | -0.225973 |
| 3 3 | 1 1 | 13 | | -0.225973 |
| 5 5 | 1 1 | 15 | | 0.246724 |
+-----------------------------------------------------------------------------+
| 1 6 5 2 | 2 1 1 1 | 20 13 | (-) 623 | -0.035357 |
| 1 7 5 3 | 2 1 1 1 | 20 16 | (-) 626 | -0.035357 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9876
Printed all single excitations greater than 0.198351
Printed all double excitations greater than 0.025632
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= 1.009028
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.789645 21.487337
2 0.956020 26.014629
3 1.009028 27.457058
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 -106.707597051275627
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 : 99.3224 %
Double Excitation Contribution (+/-): 0.1453 % / 0.5323 %
||T1||/||T2|| : 12.1067
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 6 | | -0.478526 |
| 5 5 | 1 1 | 15 | | 0.845775 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 1 2 | 15 6 | (+) 111 | -0.017752 |
| 5 1 5 1 | 1 2 1 2 | 15 7 | (-) 112 | 0.017672 |
| 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 505 | 0.019443 |
| 7 5 3 1 | 1 1 1 2 | 16 7 | (-) 547 | 0.019443 |
| 1 5 5 1 | 2 1 1 2 | 20 7 | (-) 617 | -0.017775 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9726
Printed all single excitations greater than 0.199321
Printed all double excitations greater than 0.016464
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.0146 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2014 %
Double Excitation Contribution (+/-): 0.3972 % / 1.4013 %
||T1||/||T2|| : 7.3892
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 6 | | 0.869517 |
| 5 5 | 1 1 | 15 | | 0.441644 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 1 2 | 15 6 | (-) 111 | 0.043885 |
| 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 505 | 0.030904 |
| 7 5 3 1 | 1 1 1 2 | 16 7 | (-) 547 | 0.030904 |
| 1 6 5 2 | 1 1 1 1 | 19 13 | (-) 604 | -0.039569 |
| 1 7 5 3 | 1 1 1 1 | 19 16 | (-) 607 | -0.039569 |
| 1 1 5 5 | 2 1 1 1 | 20 19 | (-) 629 | -0.027407 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9792
Printed all single excitations greater than 0.198193
Printed all double excitations greater than 0.026822
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.4571 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3575 %
Double Excitation Contribution (+/-): 0.4653 % / 1.1772 %
||T1||/||T2|| : 7.7383
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 7 | | 0.899885 |
| 2 2 | 1 1 | 11 | | -0.225973 |
| 3 3 | 1 1 | 13 | | -0.225973 |
| 5 5 | 1 1 | 15 | | 0.246725 |
+-----------------------------------------------------------------------------+
| 1 6 5 2 | 2 1 1 1 | 20 13 | (-) 623 | -0.035357 |
| 1 7 5 3 | 2 1 1 1 | 20 16 | (-) 626 | -0.035357 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9876
Printed all single excitations greater than 0.198351
Printed all double excitations greater than 0.025632
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= 0.956020
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.789632 21.486991
2 0.956008 26.014300
Converged root to diff. 0.000012 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -106.760617419398287
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 : 99.3233 %
Double Excitation Contribution (+/-): 0.1450 % / 0.5316 %
||T1||/||T2|| : 12.1155
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 6 | | -0.478525 |
| 5 5 | 1 1 | 15 | | 0.845789 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 1 2 | 15 6 | (+) 111 | -0.017729 |
| 5 1 5 1 | 1 2 1 2 | 15 7 | (-) 112 | 0.017650 |
| 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 505 | 0.019417 |
| 7 5 3 1 | 1 1 1 2 | 16 7 | (-) 547 | 0.019417 |
| 1 5 5 1 | 2 1 1 2 | 20 7 | (-) 617 | -0.017756 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9726
Printed all single excitations greater than 0.199322
Printed all double excitations greater than 0.016452
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.0143 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2062 %
Double Excitation Contribution (+/-): 0.3961 % / 1.3977 %
||T1||/||T2|| : 7.3991
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 6 | | 0.869556 |
| 5 5 | 1 1 | 15 | | 0.441642 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 1 2 | 15 6 | (-) 111 | 0.043820 |
| 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 505 | 0.030839 |
| 7 5 3 1 | 1 1 1 2 | 16 7 | (-) 547 | 0.030839 |
| 1 6 5 2 | 1 1 1 1 | 19 13 | (-) 604 | -0.039508 |
| 1 7 5 3 | 1 1 1 1 | 19 16 | (-) 607 | -0.039508 |
| 1 1 5 5 | 2 1 1 1 | 20 19 | (-) 629 | -0.027376 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9792
Printed all single excitations greater than 0.198198
Printed all double excitations greater than 0.026787
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 0.789601 21.486125
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 -106.927024808843058
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 : 99.3267 %
Double Excitation Contribution (+/-): 0.1441 % / 0.5292 %
||T1||/||T2|| : 12.1460
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 6 | | -0.478480 |
| 5 5 | 1 1 | 15 | | 0.845850 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 1 2 | 15 6 | (+) 111 | -0.017646 |
| 5 1 5 1 | 1 2 1 2 | 15 7 | (-) 112 | 0.017582 |
| 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 505 | 0.019330 |
| 7 5 3 1 | 1 1 1 2 | 16 7 | (-) 547 | 0.019330 |
| 1 5 5 1 | 2 1 1 2 | 20 7 | (-) 617 | -0.017701 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9727
Printed all single excitations greater than 0.199326
Printed all double excitations greater than 0.016411
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 844
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC3 excitation energies with Omega= 1.204140
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6708528435 18.2548344729
2 0.9050157701 24.6267318376
3 1.2019972018 32.7080076764
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -107.045772536816216
@@ 2 2 -106.811609610170407
@@ 2 3 -106.514628178558070
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.2548 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9580 %
Double Excitation Contribution : 5.0420 %
||T1||/||T2|| : 4.3398
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 1 | 11 | | 0.966108 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.116401 |
| 5 5 2 1 | 2 6 1 1 | 8 6 | 434 | -0.052466 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | 0.077933 |
| 5 5 2 1 | 5 6 1 1 | 11 6 | 437 | -0.046495 |
| 2 5 5 1 | 1 6 1 1 | 14 6 | 440 | -0.056916 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9804
Printed all single excitations greater than 0.194893
Printed all double excitations greater than 0.044909
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.6267 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3956 %
Double Excitation Contribution : 4.6044 %
||T1||/||T2|| : 4.5517
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 3 | | 0.971956 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 4 4 1 1 | 8 4 | 47 | -0.079721 |
| 6 5 5 5 | 2 2 1 1 | 12 16 | 207 | 0.047327 |
| 6 1 1 5 | 1 4 1 1 | 1 22 | 667 | -0.044503 |
| 6 1 1 5 | 1 4 2 1 | 4 22 | 670 | -0.048034 |
| 5 1 2 5 | 6 3 1 1 | 12 21 | 663 | 0.068243 |
| 8 1 3 5 | 1 3 1 1 | 13 21 | 664 | -0.043684 |
| 2 1 5 5 | 2 3 1 1 | 15 21 | 666 | 0.071670 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9845
Printed all single excitations greater than 0.195341
Printed all double excitations greater than 0.042916
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 32.7080 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9423 %
Double Excitation Contribution : 5.0577 %
||T1||/||T2|| : 4.3326
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 5 | | 0.969918 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 3 1 2 | 2 8 | 93 | 0.051053 |
| 2 1 1 1 | 2 3 2 2 | 4 8 | 95 | 0.074582 |
| 1 1 2 1 | 4 2 1 2 | 8 7 | 86 | -0.083430 |
| 6 1 5 1 | 3 2 1 2 | 13 7 | 91 | 0.064128 |
| 6 5 5 5 | 1 2 1 1 | 11 16 | 206 | 0.064369 |
| 5 5 2 1 | 1 5 1 2 | 7 11 | 508 | 0.053058 |
| 8 5 3 1 | 1 6 1 1 | 13 6 | 439 | 0.064071 |
+=============================================================================+
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= 1.201997
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.670852 18.254823
2 0.905015 24.626700
3 1.201998 32.708032
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 -106.514627287241083
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.2548 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9580 %
Double Excitation Contribution : 5.0420 %
||T1||/||T2|| : 4.3398
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 1 | 11 | | 0.966108 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.116401 |
| 5 5 2 1 | 2 6 1 1 | 8 6 | 434 | -0.052466 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | 0.077933 |
| 5 5 2 1 | 5 6 1 1 | 11 6 | 437 | -0.046495 |
| 2 5 5 1 | 1 6 1 1 | 14 6 | 440 | -0.056916 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9804
Printed all single excitations greater than 0.194893
Printed all double excitations greater than 0.044909
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.6267 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3956 %
Double Excitation Contribution : 4.6044 %
||T1||/||T2|| : 4.5517
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 3 | | 0.971956 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 4 4 1 1 | 8 4 | 47 | -0.079721 |
| 6 5 5 5 | 2 2 1 1 | 12 16 | 207 | 0.047327 |
| 6 1 1 5 | 1 4 1 1 | 1 22 | 667 | -0.044503 |
| 6 1 1 5 | 1 4 2 1 | 4 22 | 670 | -0.048034 |
| 5 1 2 5 | 6 3 1 1 | 12 21 | 663 | 0.068243 |
| 8 1 3 5 | 1 3 1 1 | 13 21 | 664 | -0.043683 |
| 2 1 5 5 | 2 3 1 1 | 15 21 | 666 | 0.071670 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9845
Printed all single excitations greater than 0.195341
Printed all double excitations greater than 0.042916
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 32.7080 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9423 %
Double Excitation Contribution : 5.0577 %
||T1||/||T2|| : 4.3326
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 5 | | 0.969918 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 3 1 2 | 2 8 | 93 | 0.051053 |
| 2 1 1 1 | 2 3 2 2 | 4 8 | 95 | 0.074582 |
| 1 1 2 1 | 4 2 1 2 | 8 7 | 86 | -0.083430 |
| 6 1 5 1 | 3 2 1 2 | 13 7 | 91 | 0.064128 |
| 6 5 5 5 | 1 2 1 1 | 11 16 | 206 | 0.064369 |
| 5 5 2 1 | 1 5 1 2 | 7 11 | 508 | 0.053058 |
| 8 5 3 1 | 1 6 1 1 | 13 6 | 439 | 0.064071 |
+=============================================================================+
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= 0.905015
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.670861 18.255057
2 0.904955 24.625077
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 -106.811670423830023
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.2551 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0161 %
Double Excitation Contribution : 4.9839 %
||T1||/||T2|| : 4.3663
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 1 | 11 | | 0.966429 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.115371 |
| 5 5 2 1 | 2 6 1 1 | 8 6 | 434 | -0.052333 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | 0.077131 |
| 5 5 2 1 | 5 6 1 1 | 11 6 | 437 | -0.046354 |
| 2 5 5 1 | 1 6 1 1 | 14 6 | 440 | -0.056551 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9805
Printed all single excitations greater than 0.194952
Printed all double excitations greater than 0.044649
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.6251 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4499 %
Double Excitation Contribution : 4.5501 %
||T1||/||T2|| : 4.5801
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 3 | | 0.972247 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 4 4 1 1 | 8 4 | 47 | -0.079155 |
| 6 5 5 5 | 2 2 1 1 | 12 16 | 207 | 0.046917 |
| 6 1 1 5 | 1 4 1 1 | 1 22 | 667 | -0.044362 |
| 6 1 1 5 | 1 4 2 1 | 4 22 | 670 | -0.047723 |
| 5 1 2 5 | 6 3 1 1 | 12 21 | 663 | 0.067687 |
| 8 1 3 5 | 1 3 1 1 | 13 21 | 664 | -0.043560 |
| 2 1 5 5 | 2 3 1 1 | 15 21 | 666 | 0.071025 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9846
Printed all single excitations greater than 0.195397
Printed all double excitations greater than 0.042662
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.670861
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.670873 18.255380
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 -107.045752478880587
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.2554 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0551 %
Double Excitation Contribution : 4.9449 %
||T1||/||T2|| : 4.3844
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 1 | 11 | | 0.966644 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.114675 |
| 5 5 2 1 | 2 6 1 1 | 8 6 | 434 | -0.052230 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | 0.076607 |
| 5 5 2 1 | 5 6 1 1 | 11 6 | 437 | -0.046253 |
| 2 5 5 1 | 1 6 1 1 | 14 6 | 440 | -0.056314 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9805
Printed all single excitations greater than 0.194992
Printed all double excitations greater than 0.044474
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 1675
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC3 excitation energies with Omega= 1.186491
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5692436553 15.4899078139
2 0.8775664132 23.8797968397
3 1.1848379922 32.2410818321
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -107.147381725002504
@@ 2 2 -106.839058967106894
@@ 2 3 -106.531787388127313
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.4899 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0587 %
Double Excitation Contribution (+/-): 0.1638 % / 0.7775 %
||T1||/||T2|| : 10.2583
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 1 | 11 | | 0.979762 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.020463 |
| 5 5 2 1 | 2 6 1 1 | 8 6 | (-) 434 | 0.020791 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | 0.021031 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | -0.037780 |
| 5 5 2 1 | 5 6 1 1 | 11 6 | (-) 437 | 0.023359 |
| 2 5 5 1 | 1 6 1 1 | 14 6 | (-) 440 | 0.027054 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9818
Printed all single excitations greater than 0.199056
Printed all double excitations greater than 0.019404
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.8798 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7563 %
Double Excitation Contribution (+/-): 0.2482 % / 0.9955 %
||T1||/||T2|| : 8.9108
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 3 | | 0.985731 |
+-----------------------------------------------------------------------------+
| 6 1 1 5 | 1 4 2 1 | 4 22 | (-) 670 | 0.027107 |
| 5 1 2 5 | 6 3 1 1 | 12 21 | (-) 663 | -0.035710 |
| 2 1 5 5 | 2 3 1 1 | 15 21 | (-) 666 | -0.035545 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9874
Printed all single excitations greater than 0.198752
Printed all double excitations greater than 0.022305
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 32.2411 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7222 %
Double Excitation Contribution (+/-): 0.1891 % / 1.0887 %
||T1||/||T2|| : 8.7898
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 5 | | 0.985409 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 3 1 2 | 2 8 | (-) 93 | -0.026281 |
| 2 1 1 1 | 2 3 2 2 | 4 8 | (-) 95 | -0.040396 |
| 1 1 2 1 | 4 2 1 2 | 8 7 | (-) 86 | 0.031035 |
| 6 1 5 1 | 3 2 1 2 | 13 7 | (-) 91 | -0.028265 |
| 6 5 5 5 | 1 2 1 1 | 11 16 | (-) 206 | 0.035463 |
| 8 5 3 1 | 1 6 1 1 | 13 6 | (-) 439 | 0.028455 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9885
Printed all single excitations greater than 0.198718
Printed all double excitations greater than 0.022608
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= 1.184838
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.569242 15.489873
2 0.877564 23.879743
3 1.184837 32.241058
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 -106.531788275258407
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.4899 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0587 %
Double Excitation Contribution (+/-): 0.1638 % / 0.7775 %
||T1||/||T2|| : 10.2583
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 1 | 11 | | 0.979762 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.020463 |
| 5 5 2 1 | 2 6 1 1 | 8 6 | (-) 434 | 0.020791 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | 0.021031 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | -0.037780 |
| 5 5 2 1 | 5 6 1 1 | 11 6 | (-) 437 | 0.023359 |
| 2 5 5 1 | 1 6 1 1 | 14 6 | (-) 440 | 0.027054 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9818
Printed all single excitations greater than 0.199056
Printed all double excitations greater than 0.019404
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.8797 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7563 %
Double Excitation Contribution (+/-): 0.2482 % / 0.9955 %
||T1||/||T2|| : 8.9108
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 3 | | 0.985731 |
+-----------------------------------------------------------------------------+
| 6 1 1 5 | 1 4 2 1 | 4 22 | (-) 670 | 0.027107 |
| 5 1 2 5 | 6 3 1 1 | 12 21 | (-) 663 | -0.035710 |
| 2 1 5 5 | 2 3 1 1 | 15 21 | (-) 666 | -0.035545 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9874
Printed all single excitations greater than 0.198752
Printed all double excitations greater than 0.022305
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 32.2411 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7222 %
Double Excitation Contribution (+/-): 0.1891 % / 1.0887 %
||T1||/||T2|| : 8.7898
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 5 | | 0.985409 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 3 1 2 | 2 8 | (-) 93 | -0.026281 |
| 2 1 1 1 | 2 3 2 2 | 4 8 | (-) 95 | -0.040396 |
| 1 1 2 1 | 4 2 1 2 | 8 7 | (-) 86 | 0.031035 |
| 6 1 5 1 | 3 2 1 2 | 13 7 | (-) 91 | -0.028265 |
| 6 5 5 5 | 1 2 1 1 | 11 16 | (-) 206 | 0.035463 |
| 8 5 3 1 | 1 6 1 1 | 13 6 | (-) 439 | 0.028455 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9885
Printed all single excitations greater than 0.198718
Printed all double excitations greater than 0.022608
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= 0.877564
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.569225 15.489399
2 0.877513 23.878337
Converged root to diff. 0.000052 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -106.839112599523915
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.4894 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0679 %
Double Excitation Contribution (+/-): 0.1623 % / 0.7699 %
||T1||/||T2|| : 10.3092
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 1 | 11 | | 0.979835 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.020285 |
| 5 5 2 1 | 2 6 1 1 | 8 6 | (-) 434 | 0.020739 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | 0.020827 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | -0.037446 |
| 5 5 2 1 | 5 6 1 1 | 11 6 | (-) 437 | 0.023294 |
| 2 5 5 1 | 1 6 1 1 | 14 6 | (-) 440 | 0.026875 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9818
Printed all single excitations greater than 0.199066
Printed all double excitations greater than 0.019309
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.8783 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7708 %
Double Excitation Contribution (+/-): 0.2450 % / 0.9843 %
||T1||/||T2|| : 8.9640
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 3 | | 0.985817 |
+-----------------------------------------------------------------------------+
| 6 1 1 5 | 1 4 2 1 | 4 22 | (-) 670 | 0.026969 |
| 5 1 2 5 | 6 3 1 1 | 12 21 | (-) 663 | -0.035437 |
| 2 1 5 5 | 2 3 1 1 | 15 21 | (-) 666 | -0.035246 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9875
Printed all single excitations greater than 0.198767
Printed all double excitations greater than 0.022174
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.569225
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.569220 15.489269
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 -107.147405186230131
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.4893 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0756 %
Double Excitation Contribution (+/-): 0.1610 % / 0.7634 %
||T1||/||T2|| : 10.3530
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 1 | 11 | | 0.979901 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.020139 |
| 5 5 2 1 | 2 6 1 1 | 8 6 | (-) 434 | 0.020697 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | 0.020659 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | -0.037155 |
| 5 5 2 1 | 5 6 1 1 | 11 6 | (-) 437 | 0.023231 |
| 2 5 5 1 | 1 6 1 1 | 14 6 | (-) 440 | 0.026725 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9819
Printed all single excitations greater than 0.199074
Printed all double excitations greater than 0.019229
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 844
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC3 excitation energies with Omega= 1.204140
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6708528435 18.2548344729
2 0.9050157701 24.6267318376
3 1.2019972018 32.7080076764
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -107.045772536816216
@@ 3 2 -106.811609610170393
@@ 3 3 -106.514628178558070
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.2548 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9580 %
Double Excitation Contribution : 5.0420 %
||T1||/||T2|| : 4.3398
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 1 | 11 | | 0.966108 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.077933 |
| 5 5 3 1 | 1 6 1 1 | 8 6 | 434 | -0.046495 |
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | 0.116401 |
| 5 5 3 1 | 4 6 1 1 | 11 6 | 437 | -0.052466 |
| 3 5 5 1 | 1 6 1 1 | 14 6 | 440 | -0.056916 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9804
Printed all single excitations greater than 0.194893
Printed all double excitations greater than 0.044909
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.6267 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3956 %
Double Excitation Contribution : 4.6044 %
||T1||/||T2|| : 4.5517
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 3 | | 0.971956 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 3 4 1 1 | 8 4 | 47 | -0.079721 |
| 7 5 5 5 | 2 2 1 1 | 12 16 | 207 | 0.047327 |
| 7 1 1 5 | 1 4 1 1 | 1 22 | 667 | -0.043684 |
| 7 1 1 5 | 1 4 2 1 | 4 22 | 670 | -0.048034 |
| 5 1 3 5 | 5 3 1 1 | 12 21 | 663 | 0.071670 |
| 5 1 3 5 | 6 3 1 1 | 13 21 | 664 | -0.044503 |
| 3 1 5 5 | 2 3 1 1 | 15 21 | 666 | 0.068243 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9845
Printed all single excitations greater than 0.195341
Printed all double excitations greater than 0.042916
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 32.7080 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9423 %
Double Excitation Contribution : 5.0577 %
||T1||/||T2|| : 4.3326
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 6 | | 0.969918 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 4 1 2 | 2 9 | 106 | -0.083430 |
| 1 1 3 1 | 2 4 1 2 | 7 9 | 111 | 0.051053 |
| 1 1 3 1 | 4 4 1 2 | 9 9 | 113 | 0.064128 |
| 7 1 5 1 | 1 4 1 2 | 11 9 | 115 | 0.074582 |
| 7 5 5 5 | 1 2 1 1 | 11 16 | 206 | 0.064369 |
| 5 5 3 1 | 6 6 1 1 | 13 6 | 439 | 0.064071 |
| 3 5 5 1 | 2 6 1 2 | 15 12 | 531 | 0.053058 |
+=============================================================================+
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= 1.201997
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.670852 18.254823
2 0.905015 24.626700
3 1.201998 32.708032
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 -106.514627287241083
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.2548 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9580 %
Double Excitation Contribution : 5.0420 %
||T1||/||T2|| : 4.3398
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 1 | 11 | | 0.966108 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.077933 |
| 5 5 3 1 | 1 6 1 1 | 8 6 | 434 | -0.046495 |
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | 0.116401 |
| 5 5 3 1 | 4 6 1 1 | 11 6 | 437 | -0.052466 |
| 3 5 5 1 | 1 6 1 1 | 14 6 | 440 | -0.056916 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9804
Printed all single excitations greater than 0.194893
Printed all double excitations greater than 0.044909
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.6267 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3956 %
Double Excitation Contribution : 4.6044 %
||T1||/||T2|| : 4.5517
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 3 | | 0.971956 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 3 4 1 1 | 8 4 | 47 | -0.079721 |
| 7 5 5 5 | 2 2 1 1 | 12 16 | 207 | 0.047327 |
| 7 1 1 5 | 1 4 1 1 | 1 22 | 667 | -0.043683 |
| 7 1 1 5 | 1 4 2 1 | 4 22 | 670 | -0.048034 |
| 5 1 3 5 | 5 3 1 1 | 12 21 | 663 | 0.071670 |
| 5 1 3 5 | 6 3 1 1 | 13 21 | 664 | -0.044503 |
| 3 1 5 5 | 2 3 1 1 | 15 21 | 666 | 0.068243 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9845
Printed all single excitations greater than 0.195341
Printed all double excitations greater than 0.042916
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 32.7080 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9423 %
Double Excitation Contribution : 5.0577 %
||T1||/||T2|| : 4.3326
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 6 | | 0.969918 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 4 1 2 | 2 9 | 106 | -0.083430 |
| 1 1 3 1 | 2 4 1 2 | 7 9 | 111 | 0.051053 |
| 1 1 3 1 | 4 4 1 2 | 9 9 | 113 | 0.064128 |
| 7 1 5 1 | 1 4 1 2 | 11 9 | 115 | 0.074582 |
| 7 5 5 5 | 1 2 1 1 | 11 16 | 206 | 0.064369 |
| 5 5 3 1 | 6 6 1 1 | 13 6 | 439 | 0.064071 |
| 3 5 5 1 | 2 6 1 2 | 15 12 | 531 | 0.053058 |
+=============================================================================+
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= 0.905015
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.670861 18.255057
2 0.904955 24.625077
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 -106.811670423830009
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.2551 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0161 %
Double Excitation Contribution : 4.9839 %
||T1||/||T2|| : 4.3663
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 1 | 11 | | 0.966429 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.077131 |
| 5 5 3 1 | 1 6 1 1 | 8 6 | 434 | -0.046354 |
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | 0.115371 |
| 5 5 3 1 | 4 6 1 1 | 11 6 | 437 | -0.052333 |
| 3 5 5 1 | 1 6 1 1 | 14 6 | 440 | -0.056551 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9805
Printed all single excitations greater than 0.194952
Printed all double excitations greater than 0.044649
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.6251 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4499 %
Double Excitation Contribution : 4.5501 %
||T1||/||T2|| : 4.5801
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 3 | | 0.972247 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 3 4 1 1 | 8 4 | 47 | -0.079155 |
| 7 5 5 5 | 2 2 1 1 | 12 16 | 207 | 0.046917 |
| 7 1 1 5 | 1 4 1 1 | 1 22 | 667 | -0.043560 |
| 7 1 1 5 | 1 4 2 1 | 4 22 | 670 | -0.047723 |
| 5 1 3 5 | 5 3 1 1 | 12 21 | 663 | 0.071025 |
| 5 1 3 5 | 6 3 1 1 | 13 21 | 664 | -0.044362 |
| 3 1 5 5 | 2 3 1 1 | 15 21 | 666 | 0.067687 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9846
Printed all single excitations greater than 0.195397
Printed all double excitations greater than 0.042662
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.670861
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.670873 18.255380
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 -107.045752478880587
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.2554 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0551 %
Double Excitation Contribution : 4.9449 %
||T1||/||T2|| : 4.3844
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 1 | 11 | | 0.966644 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.076607 |
| 5 5 3 1 | 1 6 1 1 | 8 6 | 434 | -0.046253 |
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | 0.114675 |
| 5 5 3 1 | 4 6 1 1 | 11 6 | 437 | -0.052230 |
| 3 5 5 1 | 1 6 1 1 | 14 6 | 440 | -0.056314 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9805
Printed all single excitations greater than 0.194992
Printed all double excitations greater than 0.044474
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 1675
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC3 excitation energies with Omega= 1.186491
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5692436553 15.4899078139
2 0.8775664132 23.8797968397
3 1.1848379922 32.2410818321
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -107.147381725002504
@@ 3 2 -106.839058967106880
@@ 3 3 -106.531787388127327
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.4899 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0587 %
Double Excitation Contribution (+/-): 0.1638 % / 0.7775 %
||T1||/||T2|| : 10.2583
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 1 | 11 | | 0.979762 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.037780 |
| 5 5 3 1 | 1 6 1 1 | 8 6 | (-) 434 | 0.023359 |
| 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | -0.020463 |
| 5 5 3 1 | 4 6 1 1 | 11 6 | (-) 437 | 0.020791 |
| 3 5 5 1 | 1 6 1 1 | 14 6 | (-) 440 | 0.027054 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | -0.021031 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9818
Printed all single excitations greater than 0.199056
Printed all double excitations greater than 0.019404
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.8798 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7563 %
Double Excitation Contribution (+/-): 0.2482 % / 0.9955 %
||T1||/||T2|| : 8.9108
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 3 | | 0.985731 |
+-----------------------------------------------------------------------------+
| 7 1 1 5 | 1 4 2 1 | 4 22 | (-) 670 | 0.027107 |
| 5 1 3 5 | 5 3 1 1 | 12 21 | (-) 663 | -0.035545 |
| 3 1 5 5 | 2 3 1 1 | 15 21 | (-) 666 | -0.035710 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9874
Printed all single excitations greater than 0.198752
Printed all double excitations greater than 0.022305
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 32.2411 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7222 %
Double Excitation Contribution (+/-): 0.1891 % / 1.0887 %
||T1||/||T2|| : 8.7898
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 6 | | 0.985409 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 4 1 2 | 2 9 | (-) 106 | 0.031035 |
| 1 1 3 1 | 2 4 1 2 | 7 9 | (-) 111 | -0.026281 |
| 1 1 3 1 | 4 4 1 2 | 9 9 | (-) 113 | -0.028265 |
| 7 1 5 1 | 1 4 1 2 | 11 9 | (-) 115 | -0.040396 |
| 7 5 5 5 | 1 2 1 1 | 11 16 | (-) 206 | 0.035463 |
| 5 5 3 1 | 6 6 1 1 | 13 6 | (-) 439 | 0.028455 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9885
Printed all single excitations greater than 0.198718
Printed all double excitations greater than 0.022608
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= 1.184838
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.569242 15.489873
2 0.877564 23.879743
3 1.184837 32.241058
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 -106.531788275258407
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.4899 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0587 %
Double Excitation Contribution (+/-): 0.1638 % / 0.7775 %
||T1||/||T2|| : 10.2583
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 1 | 11 | | 0.979762 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.037780 |
| 5 5 3 1 | 1 6 1 1 | 8 6 | (-) 434 | 0.023359 |
| 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | -0.020463 |
| 5 5 3 1 | 4 6 1 1 | 11 6 | (-) 437 | 0.020791 |
| 3 5 5 1 | 1 6 1 1 | 14 6 | (-) 440 | 0.027054 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | -0.021031 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9818
Printed all single excitations greater than 0.199056
Printed all double excitations greater than 0.019404
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.8797 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7563 %
Double Excitation Contribution (+/-): 0.2482 % / 0.9955 %
||T1||/||T2|| : 8.9108
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 3 | | 0.985731 |
+-----------------------------------------------------------------------------+
| 7 1 1 5 | 1 4 2 1 | 4 22 | (-) 670 | 0.027107 |
| 5 1 3 5 | 5 3 1 1 | 12 21 | (-) 663 | -0.035545 |
| 3 1 5 5 | 2 3 1 1 | 15 21 | (-) 666 | -0.035710 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9874
Printed all single excitations greater than 0.198752
Printed all double excitations greater than 0.022305
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 32.2411 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7222 %
Double Excitation Contribution (+/-): 0.1891 % / 1.0887 %
||T1||/||T2|| : 8.7898
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 6 | | 0.985409 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 4 1 2 | 2 9 | (-) 106 | 0.031035 |
| 1 1 3 1 | 2 4 1 2 | 7 9 | (-) 111 | -0.026281 |
| 1 1 3 1 | 4 4 1 2 | 9 9 | (-) 113 | -0.028265 |
| 7 1 5 1 | 1 4 1 2 | 11 9 | (-) 115 | -0.040396 |
| 7 5 5 5 | 1 2 1 1 | 11 16 | (-) 206 | 0.035463 |
| 5 5 3 1 | 6 6 1 1 | 13 6 | (-) 439 | 0.028455 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9885
Printed all single excitations greater than 0.198718
Printed all double excitations greater than 0.022608
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= 0.877564
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.569225 15.489399
2 0.877513 23.878337
Converged root to diff. 0.000052 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -106.839112599523901
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.4894 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0679 %
Double Excitation Contribution (+/-): 0.1623 % / 0.7699 %
||T1||/||T2|| : 10.3092
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 1 | 11 | | 0.979835 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.037446 |
| 5 5 3 1 | 1 6 1 1 | 8 6 | (-) 434 | 0.023294 |
| 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | -0.020285 |
| 5 5 3 1 | 4 6 1 1 | 11 6 | (-) 437 | 0.020739 |
| 3 5 5 1 | 1 6 1 1 | 14 6 | (-) 440 | 0.026875 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | -0.020827 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9818
Printed all single excitations greater than 0.199066
Printed all double excitations greater than 0.019309
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.8783 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7708 %
Double Excitation Contribution (+/-): 0.2450 % / 0.9843 %
||T1||/||T2|| : 8.9640
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 3 | | 0.985817 |
+-----------------------------------------------------------------------------+
| 7 1 1 5 | 1 4 2 1 | 4 22 | (-) 670 | 0.026969 |
| 5 1 3 5 | 5 3 1 1 | 12 21 | (-) 663 | -0.035246 |
| 3 1 5 5 | 2 3 1 1 | 15 21 | (-) 666 | -0.035437 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9875
Printed all single excitations greater than 0.198767
Printed all double excitations greater than 0.022174
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.569225
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.569220 15.489269
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 -107.147405186230131
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.4893 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0756 %
Double Excitation Contribution (+/-): 0.1610 % / 0.7634 %
||T1||/||T2|| : 10.3530
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 1 | 11 | | 0.979901 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.037155 |
| 5 5 3 1 | 1 6 1 1 | 8 6 | (-) 434 | 0.023231 |
| 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | -0.020139 |
| 5 5 3 1 | 4 6 1 1 | 11 6 | (-) 437 | 0.020697 |
| 3 5 5 1 | 1 6 1 1 | 14 6 | (-) 440 | 0.026725 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | -0.020659 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9819
Printed all single excitations greater than 0.199074
Printed all double excitations greater than 0.019229
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 748
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC3 excitation energies with Omega= 1.235923
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.1324066206 30.8143516343
2 1.1362496964 30.9189270462
3 1.1644528914 31.6863750228
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.584218759747500
@@ 4 2 -106.580375683955154
@@ 4 3 -106.552172488902798
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 30.8144 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2197 %
Double Excitation Contribution : 3.7803 %
||T1||/||T2|| : 5.0451
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 5 | | 0.693603 |
| 3 2 | 1 1 | 3 | | 0.693603 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 3 2 2 | 2 8 | 220 | 0.042515 |
| 3 1 2 1 | 2 3 1 2 | 4 8 | 222 | 0.040660 |
| 4 3 1 3 | 1 2 2 1 | 2 14 | 262 | 0.042515 |
| 8 3 5 3 | 1 1 1 1 | 7 13 | 260 | 0.040660 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9844
Printed all single excitations greater than 0.196183
Printed all double excitations greater than 0.038886
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 30.9189 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0620 %
Double Excitation Contribution : 3.9380 %
||T1||/||T2|| : 4.9390
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 5 | | -0.693044 |
| 3 2 | 1 1 | 3 | | 0.693044 |
+-----------------------------------------------------------------------------+
| 7 2 5 1 | 1 1 1 2 | 11 3 | 37 | 0.043262 |
| 3 6 1 5 | 1 1 2 1 | 3 11 | 133 | -0.043262 |
| 3 6 5 1 | 1 1 1 2 | 14 4 | 368 | -0.043272 |
| 7 2 1 5 | 1 1 2 1 | 4 14 | 508 | 0.043272 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9839
Printed all single excitations greater than 0.196022
Printed all double excitations greater than 0.039689
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 31.6864 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.4455 %
Double Excitation Contribution : 99.5545 %
||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 2 | 2 | | -0.052926 |
| 8 5 | 1 1 | 7 | | 0.038180 |
+-----------------------------------------------------------------------------+
| 7 6 5 5 | 1 1 1 1 | 11 11 | 141 | -0.675398 |
| 7 6 1 1 | 1 1 2 2 | 4 4 | 358 | 0.683801 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9633
Printed all single excitations greater than 0.013349
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= 1.164453
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.132448 30.815476
2 1.136292 30.920075
3 1.165841 31.724158
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= 1.165841
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.132447 30.815462
2 1.136291 30.920061
3 1.165815 31.723438
Converged root to diff. 0.000026 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -106.550810452862081
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 30.8155 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2312 %
Double Excitation Contribution : 3.7688 %
||T1||/||T2|| : 5.0531
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 5 | | 0.693645 |
| 3 2 | 1 1 | 3 | | 0.693645 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 3 2 2 | 2 8 | 220 | 0.042462 |
| 3 1 2 1 | 2 3 1 2 | 4 8 | 222 | 0.040605 |
| 4 3 1 3 | 1 2 2 1 | 2 14 | 262 | 0.042462 |
| 8 3 5 3 | 1 1 1 1 | 7 13 | 260 | 0.040605 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9845
Printed all single excitations greater than 0.196195
Printed all double excitations greater than 0.038827
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 30.9201 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0745 %
Double Excitation Contribution : 3.9255 %
||T1||/||T2|| : 4.9472
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 5 | | -0.693089 |
| 3 2 | 1 1 | 3 | | 0.693089 |
+-----------------------------------------------------------------------------+
| 7 2 5 1 | 1 1 1 2 | 11 3 | 37 | 0.043075 |
| 3 6 1 5 | 1 1 2 1 | 3 11 | 133 | -0.043075 |
| 3 6 5 1 | 1 1 1 2 | 14 4 | 368 | -0.043132 |
| 7 2 1 5 | 1 1 2 1 | 4 14 | 508 | 0.043132 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9840
Printed all single excitations greater than 0.196035
Printed all double excitations greater than 0.039625
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 31.7234 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.4465 %
Double Excitation Contribution : 99.5535 %
||T1||/||T2|| : 0.0670
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 2 | | -0.053084 |
| 8 5 | 1 1 | 7 | | 0.038254 |
+-----------------------------------------------------------------------------+
| 7 6 5 5 | 1 1 1 1 | 11 11 | 141 | -0.675634 |
| 7 6 1 1 | 1 1 2 2 | 4 4 | 358 | 0.683387 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9632
Printed all single excitations greater than 0.013364
Printed all double excitations greater than 0.199553
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= 1.136291
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.132465 30.815936
2 1.136309 30.920537
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 -106.580316534439490
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 30.8159 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2348 %
Double Excitation Contribution : 3.7652 %
||T1||/||T2|| : 5.0556
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 5 | | 0.693658 |
| 3 2 | 1 1 | 3 | | 0.693658 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 3 2 2 | 2 8 | 220 | 0.042443 |
| 3 1 2 1 | 2 3 1 2 | 4 8 | 222 | 0.040588 |
| 4 3 1 3 | 1 2 2 1 | 2 14 | 262 | 0.042443 |
| 8 3 5 3 | 1 1 1 1 | 7 13 | 260 | 0.040588 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9845
Printed all single excitations greater than 0.196199
Printed all double excitations greater than 0.038808
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 30.9205 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0786 %
Double Excitation Contribution : 3.9214 %
||T1||/||T2|| : 4.9498
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 5 | | -0.693104 |
| 3 2 | 1 1 | 3 | | 0.693104 |
+-----------------------------------------------------------------------------+
| 7 2 5 1 | 1 1 1 2 | 11 3 | 37 | 0.043024 |
| 3 6 1 5 | 1 1 2 1 | 3 11 | 133 | -0.043024 |
| 3 6 5 1 | 1 1 1 2 | 14 4 | 368 | -0.043084 |
| 7 2 1 5 | 1 1 2 1 | 4 14 | 508 | 0.043084 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9840
Printed all single excitations greater than 0.196039
Printed all double excitations greater than 0.039605
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.132465
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.132466 30.815974
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 -106.584159129223508
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 30.8160 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2348 %
Double Excitation Contribution : 3.7652 %
||T1||/||T2|| : 5.0556
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 5 | | 0.693658 |
| 3 2 | 1 1 | 3 | | 0.693658 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 3 2 2 | 2 8 | 220 | 0.042443 |
| 3 1 2 1 | 2 3 1 2 | 4 8 | 222 | 0.040588 |
| 4 3 1 3 | 1 2 2 1 | 2 14 | 262 | 0.042443 |
| 8 3 5 3 | 1 1 1 1 | 7 13 | 260 | 0.040588 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9845
Printed all single excitations greater than 0.196199
Printed all double excitations greater than 0.038808
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 1489
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC3 excitation energies with Omega= 1.208333
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.1112977297 30.2399494953
2 1.1361076359 30.9150613849
3 1.1377441917 30.9595943337
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.605327650592486
@@ 4 2 -106.580517744399216
@@ 4 3 -106.578881188592788
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 30.2399 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9603 %
Double Excitation Contribution (+/-): 0.1714 % / 0.8683 %
||T1||/||T2|| : 9.7562
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 5 | | 0.703351 |
| 3 2 | 1 1 | 3 | | 0.703351 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.004310 |
| 3 2 1 1 | 2 1 2 1 | 4 1 | (-) 4 | -0.004547 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 14 | -0.004310 |
| 3 2 1 1 | 2 1 2 2 | 4 3 | (-) 30 | -0.005065 |
| 3 2 1 1 | 1 2 1 2 | 1 4 | (-) 40 | 0.004547 |
| 3 2 1 1 | 1 2 2 2 | 3 4 | (-) 42 | 0.005065 |
| 4 2 2 1 | 1 1 1 2 | 5 3 | (-) 31 | 0.005686 |
| 1 2 3 1 | 2 1 1 1 | 7 1 | (-) 7 | 0.008697 |
| 1 2 3 1 | 5 1 1 1 | 10 1 | (+) 10 | 0.005850 |
| 1 2 3 1 | 5 1 1 1 | 10 1 | (-) 10 | -0.011336 |
| 1 2 3 1 | 1 1 1 2 | 6 3 | (-) 32 | -0.007545 |
| 1 2 3 1 | 5 1 1 2 | 10 3 | (-) 36 | -0.004846 |
| 7 2 5 1 | 1 1 1 1 | 11 1 | (+) 11 | 0.007007 |
| 7 2 5 1 | 1 1 1 1 | 11 1 | (-) 11 | -0.012025 |
| 7 2 5 1 | 2 1 1 1 | 12 1 | (-) 12 | 0.008034 |
| 7 2 5 1 | 1 1 1 2 | 11 3 | (-) 37 | -0.019074 |
| 7 2 5 1 | 2 1 1 2 | 12 3 | (-) 38 | 0.008049 |
| 3 1 1 2 | 1 1 1 1 | 1 5 | (+) 53 | 0.005850 |
| 3 1 1 2 | 1 1 1 1 | 1 5 | (-) 53 | 0.011336 |
| 3 1 1 2 | 1 1 2 1 | 3 5 | (-) 55 | 0.004846 |
| 3 1 1 2 | 1 2 2 1 | 3 6 | (-) 68 | -0.005686 |
| 3 1 1 2 | 1 3 2 1 | 3 7 | (-) 81 | 0.007545 |
| 3 1 1 2 | 1 4 1 1 | 1 8 | (-) 92 | 0.008697 |
| 1 1 3 2 | 1 1 1 1 | 6 5 | (-) 58 | 0.004253 |
| 1 1 3 2 | 2 3 1 1 | 7 7 | (-) 85 | 0.007279 |
| 1 1 3 2 | 5 3 1 1 | 10 7 | (-) 88 | -0.004253 |
| 1 1 3 2 | 1 4 1 1 | 6 8 | (+) 97 | 0.008719 |
| 1 1 3 2 | 1 4 1 1 | 6 8 | (-) 97 | 0.007279 |
| 7 1 5 2 | 1 2 1 1 | 11 6 | (+) 76 | -0.007072 |
| 7 1 5 2 | 1 3 1 1 | 11 7 | (+) 89 | 0.011844 |
| 7 1 5 2 | 1 3 1 1 | 11 7 | (-) 89 | -0.016659 |
| 3 6 1 5 | 1 1 1 1 | 1 11 | (+) 131 | 0.007007 |
| 3 6 1 5 | 1 1 1 1 | 1 11 | (-) 131 | 0.012025 |
| 3 6 1 5 | 1 1 2 1 | 3 11 | (-) 133 | 0.019074 |
| 3 6 1 5 | 1 2 1 1 | 1 12 | (-) 144 | -0.008034 |
| 3 6 1 5 | 1 2 2 1 | 3 12 | (-) 146 | -0.008049 |
| 4 6 2 5 | 1 1 1 1 | 5 11 | (+) 135 | -0.007072 |
| 1 6 3 5 | 1 1 1 1 | 6 11 | (+) 136 | 0.011844 |
| 1 6 3 5 | 1 1 1 1 | 6 11 | (-) 136 | 0.016659 |
| 4 1 1 1 | 1 2 1 2 | 1 7 | (+) 212 | 0.004116 |
| 4 1 1 1 | 1 2 1 2 | 1 7 | (-) 212 | 0.007208 |
| 4 1 1 1 | 1 2 2 2 | 2 7 | (+) 213 | -0.004291 |
| 4 1 1 1 | 1 3 2 2 | 2 8 | (-) 220 | -0.017091 |
| 4 1 1 1 | 1 4 1 2 | 1 9 | (-) 226 | 0.004765 |
| 4 1 1 1 | 1 4 2 2 | 2 9 | (-) 227 | 0.005414 |
| 3 1 2 1 | 2 2 1 2 | 4 7 | (+) 215 | -0.012372 |
| 3 1 2 1 | 2 2 1 2 | 4 7 | (-) 215 | 0.015249 |
| 3 1 2 1 | 1 3 1 2 | 3 8 | (-) 221 | 0.004499 |
| 3 1 2 1 | 2 3 1 2 | 4 8 | (-) 222 | -0.015371 |
| 2 1 3 1 | 2 1 1 2 | 6 6 | (+) 210 | 0.005419 |
| 2 1 3 1 | 1 2 1 2 | 5 7 | (-) 216 | 0.012338 |
| 2 1 3 1 | 2 2 1 2 | 6 7 | (-) 217 | 0.004471 |
| 2 1 3 1 | 2 3 1 2 | 6 8 | (+) 224 | 0.011054 |
| 2 1 3 1 | 2 3 1 2 | 6 8 | (-) 224 | -0.017999 |
| 8 1 5 1 | 1 1 1 2 | 7 6 | (-) 211 | 0.006084 |
| 8 1 5 1 | 1 3 1 2 | 7 8 | (+) 225 | -0.005357 |
| 8 1 5 1 | 1 3 1 2 | 7 8 | (-) 225 | 0.008442 |
| 3 2 2 2 | 2 2 1 1 | 4 12 | (+) 250 | 0.005419 |
| 2 2 3 2 | 1 2 1 1 | 5 12 | (-) 251 | 0.006084 |
| 2 2 3 2 | 2 2 1 1 | 6 12 | (+) 252 | -0.004116 |
| 2 2 3 2 | 2 2 1 1 | 6 12 | (-) 252 | -0.007208 |
| 8 2 5 2 | 1 2 1 1 | 7 12 | (+) 253 | -0.004291 |
| 4 3 1 3 | 1 1 2 1 | 2 13 | (+) 255 | -0.012372 |
| 4 3 1 3 | 1 1 2 1 | 2 13 | (-) 255 | 0.015249 |
| 4 3 1 3 | 1 2 2 1 | 2 14 | (-) 262 | -0.017091 |
| 3 3 2 3 | 1 1 1 1 | 3 13 | (-) 256 | 0.012338 |
| 3 3 2 3 | 2 1 1 1 | 4 13 | (-) 257 | -0.004471 |
| 3 3 2 3 | 1 2 1 1 | 3 14 | (-) 263 | 0.004499 |
| 3 3 2 3 | 2 2 1 1 | 4 14 | (+) 264 | 0.011054 |
| 3 3 2 3 | 2 2 1 1 | 4 14 | (-) 264 | -0.017999 |
| 2 3 3 3 | 1 2 1 1 | 5 14 | (+) 265 | -0.005357 |
| 2 3 3 3 | 1 2 1 1 | 5 14 | (-) 265 | 0.008442 |
| 2 3 3 3 | 2 2 1 1 | 6 14 | (-) 266 | 0.004765 |
| 8 3 5 3 | 1 1 1 1 | 7 13 | (-) 260 | -0.015371 |
| 8 3 5 3 | 1 2 1 1 | 7 14 | (-) 267 | -0.005414 |
| 8 6 2 1 | 1 1 1 2 | 7 4 | (-) 361 | -0.006141 |
| 5 6 3 1 | 1 1 1 2 | 8 4 | (-) 362 | 0.005991 |
| 3 6 5 1 | 1 1 1 1 | 14 1 | (-) 323 | 0.005385 |
| 3 6 5 1 | 1 2 1 1 | 14 2 | (-) 338 | -0.004344 |
| 3 6 5 1 | 1 1 1 2 | 14 4 | (-) 368 | 0.020088 |
| 3 6 5 1 | 1 2 1 2 | 14 5 | (-) 383 | -0.009145 |
| 7 5 1 2 | 1 2 2 1 | 4 8 | (-) 418 | 0.006141 |
| 7 5 1 2 | 1 3 2 1 | 4 9 | (-) 433 | -0.005991 |
| 3 5 5 2 | 1 1 1 1 | 14 7 | (-) 413 | 0.004478 |
| 3 5 5 2 | 1 2 1 1 | 14 8 | (-) 428 | 0.004609 |
| 3 5 5 2 | 1 4 1 1 | 14 10 | (-) 458 | -0.004225 |
| 7 2 1 5 | 1 1 1 1 | 1 14 | (-) 505 | -0.005385 |
| 7 2 1 5 | 2 1 1 1 | 2 14 | (-) 506 | 0.004344 |
| 7 2 1 5 | 1 1 2 1 | 4 14 | (-) 508 | -0.020088 |
| 7 2 1 5 | 2 1 2 1 | 5 14 | (-) 509 | 0.009145 |
| 8 2 2 5 | 1 1 1 1 | 7 14 | (-) 511 | -0.004609 |
| 5 2 3 5 | 2 1 1 1 | 9 14 | (-) 513 | 0.004225 |
| 5 2 3 5 | 6 1 1 1 | 13 14 | (-) 517 | -0.004478 |
| 3 2 5 5 | 2 1 1 1 | 15 14 | (-) 519 | -0.006460 |
| 3 2 5 5 | 1 2 1 1 | 14 15 | (-) 533 | 0.006460 |
| 8 5 1 1 | 1 2 2 2 | 2 8 | (-) 599 | -0.008410 |
| 8 5 1 1 | 1 4 1 2 | 1 10 | (-) 616 | -0.006921 |
| 8 5 1 1 | 1 4 2 2 | 2 10 | (-) 617 | 0.005227 |
| 7 5 2 1 | 1 2 1 2 | 3 8 | (-) 600 | -0.005793 |
| 7 5 2 1 | 2 4 1 2 | 4 10 | (-) 619 | -0.010377 |
| 7 5 2 1 | 3 4 1 2 | 5 10 | (-) 620 | 0.007776 |
| 6 5 3 1 | 3 6 1 1 | 8 6 | (-) 587 | 0.007130 |
| 6 5 3 1 | 3 4 1 2 | 8 10 | (-) 623 | 0.004189 |
| 4 5 5 1 | 1 6 1 1 | 9 6 | (-) 588 | -0.004700 |
| 4 5 5 1 | 1 1 1 2 | 9 7 | (+) 597 | -0.006986 |
| 7 6 2 2 | 3 2 1 1 | 5 14 | (-) 656 | 0.007130 |
| 6 6 3 2 | 1 2 1 1 | 6 14 | (-) 657 | -0.004700 |
| 6 6 3 2 | 3 3 1 1 | 8 15 | (-) 668 | -0.008410 |
| 4 6 5 2 | 1 3 1 1 | 9 15 | (-) 669 | -0.005793 |
| 8 7 1 3 | 1 3 1 1 | 1 18 | (-) 688 | -0.006921 |
| 8 7 1 3 | 1 3 2 1 | 2 18 | (-) 689 | 0.005227 |
| 7 7 2 3 | 3 3 1 1 | 5 18 | (-) 692 | 0.004189 |
| 6 7 3 3 | 2 2 1 1 | 7 17 | (+) 685 | 0.006986 |
| 6 7 3 3 | 2 2 1 1 | 7 17 | (-) 685 | -0.010377 |
| 6 7 3 3 | 3 2 1 1 | 8 17 | (-) 686 | 0.007776 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9994
Printed all single excitations greater than 0.198958
Printed all double excitations greater than 0.004079
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 30.9151 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 9.4559 %
Double Excitation Contribution (+/-): 0.8401 % / 89.7040 %
||T1||/||T2|| : 0.3232
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 5 | | 0.217437 |
| 3 2 | 1 1 | 3 | | -0.217437 |
+-----------------------------------------------------------------------------+
| 7 6 5 5 | 1 1 1 1 | 11 11 | (-) 141 | 0.635345 |
| 7 6 1 1 | 1 1 2 2 | 4 4 | (-) 358 | -0.652048 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9609
Printed all single excitations greater than 0.061501
Printed all double excitations greater than 0.190309
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 30.9596 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0498 %
Double Excitation Contribution (+/-): 0.1903 % / 1.7599 %
||T1||/||T2|| : 7.0906
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 5 | | -0.700177 |
| 3 2 | 1 1 | 3 | | 0.700177 |
+-----------------------------------------------------------------------------+
| 7 6 5 5 | 1 1 1 1 | 11 11 | (-) 141 | 0.064678 |
| 7 6 1 1 | 1 1 2 2 | 4 4 | (-) 358 | -0.055556 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9939
Printed all single excitations greater than 0.198040
Printed all double excitations greater than 0.027930
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= 1.137744
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.111330 30.240841
2 1.137347 30.948782
3 1.137923 30.964471
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= 1.137923
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.111331 30.240842
2 1.137345 30.948718
3 1.137922 30.964443
Converged root to diff. 0.000001 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -106.578702988331642
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 30.2408 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9631 %
Double Excitation Contribution (+/-): 0.1708 % / 0.8661 %
||T1||/||T2|| : 9.7693
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 5 | | 0.703361 |
| 3 2 | 1 1 | 3 | | 0.703361 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.004307 |
| 3 2 1 1 | 2 1 2 1 | 4 1 | (-) 4 | -0.004548 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 14 | -0.004307 |
| 3 2 1 1 | 2 1 2 2 | 4 3 | (-) 30 | -0.005073 |
| 3 2 1 1 | 1 2 1 2 | 1 4 | (-) 40 | 0.004548 |
| 3 2 1 1 | 1 2 2 2 | 3 4 | (-) 42 | 0.005073 |
| 4 2 2 1 | 1 1 1 2 | 5 3 | (-) 31 | 0.005678 |
| 1 2 3 1 | 2 1 1 1 | 7 1 | (-) 7 | 0.008692 |
| 1 2 3 1 | 5 1 1 1 | 10 1 | (+) 10 | 0.005847 |
| 1 2 3 1 | 5 1 1 1 | 10 1 | (-) 10 | -0.011329 |
| 1 2 3 1 | 1 1 1 2 | 6 3 | (-) 32 | -0.007532 |
| 1 2 3 1 | 5 1 1 2 | 10 3 | (-) 36 | -0.004845 |
| 7 2 5 1 | 1 1 1 1 | 11 1 | (+) 11 | 0.006997 |
| 7 2 5 1 | 1 1 1 1 | 11 1 | (-) 11 | -0.012012 |
| 7 2 5 1 | 2 1 1 1 | 12 1 | (-) 12 | 0.008032 |
| 7 2 5 1 | 1 1 1 2 | 11 3 | (-) 37 | -0.019016 |
| 7 2 5 1 | 2 1 1 2 | 12 3 | (-) 38 | 0.008037 |
| 3 1 1 2 | 1 1 1 1 | 1 5 | (+) 53 | 0.005847 |
| 3 1 1 2 | 1 1 1 1 | 1 5 | (-) 53 | 0.011329 |
| 3 1 1 2 | 1 1 2 1 | 3 5 | (-) 55 | 0.004845 |
| 3 1 1 2 | 1 2 2 1 | 3 6 | (-) 68 | -0.005678 |
| 3 1 1 2 | 1 3 2 1 | 3 7 | (-) 81 | 0.007532 |
| 3 1 1 2 | 1 4 1 1 | 1 8 | (-) 92 | 0.008692 |
| 1 1 3 2 | 1 1 1 1 | 6 5 | (-) 58 | 0.004250 |
| 1 1 3 2 | 2 3 1 1 | 7 7 | (-) 85 | 0.007272 |
| 1 1 3 2 | 5 3 1 1 | 10 7 | (-) 88 | -0.004250 |
| 1 1 3 2 | 1 4 1 1 | 6 8 | (+) 97 | 0.008710 |
| 1 1 3 2 | 1 4 1 1 | 6 8 | (-) 97 | 0.007272 |
| 7 1 5 2 | 1 2 1 1 | 11 6 | (+) 76 | -0.007055 |
| 7 1 5 2 | 1 3 1 1 | 11 7 | (+) 89 | 0.011816 |
| 7 1 5 2 | 1 3 1 1 | 11 7 | (-) 89 | -0.016632 |
| 3 6 1 5 | 1 1 1 1 | 1 11 | (+) 131 | 0.006997 |
| 3 6 1 5 | 1 1 1 1 | 1 11 | (-) 131 | 0.012012 |
| 3 6 1 5 | 1 1 2 1 | 3 11 | (-) 133 | 0.019016 |
| 3 6 1 5 | 1 2 1 1 | 1 12 | (-) 144 | -0.008032 |
| 3 6 1 5 | 1 2 2 1 | 3 12 | (-) 146 | -0.008037 |
| 4 6 2 5 | 1 1 1 1 | 5 11 | (+) 135 | -0.007055 |
| 1 6 3 5 | 1 1 1 1 | 6 11 | (+) 136 | 0.011816 |
| 1 6 3 5 | 1 1 1 1 | 6 11 | (-) 136 | 0.016632 |
| 4 1 1 1 | 1 2 1 2 | 1 7 | (+) 212 | 0.004113 |
| 4 1 1 1 | 1 2 1 2 | 1 7 | (-) 212 | 0.007203 |
| 4 1 1 1 | 1 2 2 2 | 2 7 | (+) 213 | -0.004291 |
| 4 1 1 1 | 1 3 2 2 | 2 8 | (-) 220 | -0.017066 |
| 4 1 1 1 | 1 4 1 2 | 1 9 | (-) 226 | 0.004764 |
| 4 1 1 1 | 1 4 2 2 | 2 9 | (-) 227 | 0.005411 |
| 3 1 2 1 | 2 2 1 2 | 4 7 | (+) 215 | -0.012347 |
| 3 1 2 1 | 2 2 1 2 | 4 7 | (-) 215 | 0.015225 |
| 3 1 2 1 | 1 3 1 2 | 3 8 | (-) 221 | 0.004500 |
| 3 1 2 1 | 2 3 1 2 | 4 8 | (-) 222 | -0.015349 |
| 2 1 3 1 | 2 1 1 2 | 6 6 | (+) 210 | 0.005404 |
| 2 1 3 1 | 1 2 1 2 | 5 7 | (-) 216 | 0.012322 |
| 2 1 3 1 | 2 2 1 2 | 6 7 | (-) 217 | 0.004469 |
| 2 1 3 1 | 2 3 1 2 | 6 8 | (+) 224 | 0.011031 |
| 2 1 3 1 | 2 3 1 2 | 6 8 | (-) 224 | -0.017971 |
| 8 1 5 1 | 1 1 1 2 | 7 6 | (-) 211 | 0.006081 |
| 8 1 5 1 | 1 3 1 2 | 7 8 | (+) 225 | -0.005349 |
| 8 1 5 1 | 1 3 1 2 | 7 8 | (-) 225 | 0.008436 |
| 3 2 2 2 | 2 2 1 1 | 4 12 | (+) 250 | 0.005404 |
| 2 2 3 2 | 1 2 1 1 | 5 12 | (-) 251 | 0.006081 |
| 2 2 3 2 | 2 2 1 1 | 6 12 | (+) 252 | -0.004113 |
| 2 2 3 2 | 2 2 1 1 | 6 12 | (-) 252 | -0.007203 |
| 8 2 5 2 | 1 2 1 1 | 7 12 | (+) 253 | -0.004291 |
| 4 3 1 3 | 1 1 2 1 | 2 13 | (+) 255 | -0.012347 |
| 4 3 1 3 | 1 1 2 1 | 2 13 | (-) 255 | 0.015225 |
| 4 3 1 3 | 1 2 2 1 | 2 14 | (-) 262 | -0.017066 |
| 3 3 2 3 | 1 1 1 1 | 3 13 | (-) 256 | 0.012322 |
| 3 3 2 3 | 2 1 1 1 | 4 13 | (-) 257 | -0.004469 |
| 3 3 2 3 | 1 2 1 1 | 3 14 | (-) 263 | 0.004500 |
| 3 3 2 3 | 2 2 1 1 | 4 14 | (+) 264 | 0.011031 |
| 3 3 2 3 | 2 2 1 1 | 4 14 | (-) 264 | -0.017971 |
| 2 3 3 3 | 1 2 1 1 | 5 14 | (+) 265 | -0.005349 |
| 2 3 3 3 | 1 2 1 1 | 5 14 | (-) 265 | 0.008436 |
| 2 3 3 3 | 2 2 1 1 | 6 14 | (-) 266 | 0.004764 |
| 8 3 5 3 | 1 1 1 1 | 7 13 | (-) 260 | -0.015349 |
| 8 3 5 3 | 1 2 1 1 | 7 14 | (-) 267 | -0.005411 |
| 8 6 2 1 | 1 1 1 2 | 7 4 | (-) 361 | -0.006136 |
| 5 6 3 1 | 1 1 1 2 | 8 4 | (-) 362 | 0.005990 |
| 3 6 5 1 | 1 1 1 1 | 14 1 | (-) 323 | 0.005379 |
| 3 6 5 1 | 1 2 1 1 | 14 2 | (-) 338 | -0.004342 |
| 3 6 5 1 | 1 1 1 2 | 14 4 | (-) 368 | 0.020049 |
| 3 6 5 1 | 1 2 1 2 | 14 5 | (-) 383 | -0.009137 |
| 7 5 1 2 | 1 2 2 1 | 4 8 | (-) 418 | 0.006136 |
| 7 5 1 2 | 1 3 2 1 | 4 9 | (-) 433 | -0.005990 |
| 3 5 5 2 | 1 1 1 1 | 14 7 | (-) 413 | 0.004476 |
| 3 5 5 2 | 1 2 1 1 | 14 8 | (-) 428 | 0.004601 |
| 3 5 5 2 | 1 4 1 1 | 14 10 | (-) 458 | -0.004225 |
| 7 2 1 5 | 1 1 1 1 | 1 14 | (-) 505 | -0.005379 |
| 7 2 1 5 | 2 1 1 1 | 2 14 | (-) 506 | 0.004342 |
| 7 2 1 5 | 1 1 2 1 | 4 14 | (-) 508 | -0.020049 |
| 7 2 1 5 | 2 1 2 1 | 5 14 | (-) 509 | 0.009137 |
| 8 2 2 5 | 1 1 1 1 | 7 14 | (-) 511 | -0.004601 |
| 5 2 3 5 | 2 1 1 1 | 9 14 | (-) 513 | 0.004225 |
| 5 2 3 5 | 6 1 1 1 | 13 14 | (-) 517 | -0.004476 |
| 3 2 5 5 | 2 1 1 1 | 15 14 | (-) 519 | -0.006469 |
| 3 2 5 5 | 1 2 1 1 | 14 15 | (-) 533 | 0.006469 |
| 8 5 1 1 | 1 2 2 2 | 2 8 | (-) 599 | -0.008401 |
| 8 5 1 1 | 1 4 1 2 | 1 10 | (-) 616 | -0.006912 |
| 8 5 1 1 | 1 4 2 2 | 2 10 | (-) 617 | 0.005228 |
| 7 5 2 1 | 1 2 1 2 | 3 8 | (-) 600 | -0.005787 |
| 7 5 2 1 | 2 4 1 2 | 4 10 | (-) 619 | -0.010366 |
| 7 5 2 1 | 3 4 1 2 | 5 10 | (-) 620 | 0.007776 |
| 6 5 3 1 | 3 6 1 1 | 8 6 | (-) 587 | 0.007119 |
| 6 5 3 1 | 3 4 1 2 | 8 10 | (-) 623 | 0.004184 |
| 4 5 5 1 | 1 6 1 1 | 9 6 | (-) 588 | -0.004698 |
| 4 5 5 1 | 1 1 1 2 | 9 7 | (+) 597 | -0.006978 |
| 7 6 2 2 | 3 2 1 1 | 5 14 | (-) 656 | 0.007119 |
| 6 6 3 2 | 1 2 1 1 | 6 14 | (-) 657 | -0.004698 |
| 6 6 3 2 | 3 3 1 1 | 8 15 | (-) 668 | -0.008401 |
| 4 6 5 2 | 1 3 1 1 | 9 15 | (-) 669 | -0.005787 |
| 8 7 1 3 | 1 3 1 1 | 1 18 | (-) 688 | -0.006912 |
| 8 7 1 3 | 1 3 2 1 | 2 18 | (-) 689 | 0.005228 |
| 7 7 2 3 | 3 3 1 1 | 5 18 | (-) 692 | 0.004184 |
| 6 7 3 3 | 2 2 1 1 | 7 17 | (+) 685 | 0.006978 |
| 6 7 3 3 | 2 2 1 1 | 7 17 | (-) 685 | -0.010366 |
| 6 7 3 3 | 3 2 1 1 | 8 17 | (-) 686 | 0.007776 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9994
Printed all single excitations greater than 0.198960
Printed all double excitations greater than 0.004073
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 30.9487 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 61.3581 %
Double Excitation Contribution (+/-): 0.4506 % / 38.1913 %
||T1||/||T2|| : 1.2601
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 5 | | 0.553887 |
| 3 2 | 1 1 | 3 | | -0.553887 |
+-----------------------------------------------------------------------------+
| 7 6 5 5 | 1 1 1 1 | 11 11 | (-) 141 | 0.408349 |
| 7 6 1 1 | 1 1 2 2 | 4 4 | (-) 358 | -0.424783 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9802
Printed all single excitations greater than 0.156663
Printed all double excitations greater than 0.124325
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 30.9644 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.9195 %
Double Excitation Contribution (+/-): 0.2704 % / 11.8101 %
||T1||/||T2|| : 2.6977
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 5 | | -0.663020 |
| 3 2 | 1 1 | 3 | | 0.663020 |
+-----------------------------------------------------------------------------+
| 7 6 5 5 | 1 1 1 1 | 11 11 | (-) 141 | 0.227759 |
| 7 6 1 1 | 1 1 2 2 | 4 4 | (-) 358 | -0.222498 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9902
Printed all single excitations greater than 0.187531
Printed all double excitations greater than 0.069514
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= 1.137345
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.111330 30.240838
2 1.137349 30.948830
Converged root to diff. -0.000004 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -106.579276757772405
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 30.2408 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9631 %
Double Excitation Contribution (+/-): 0.1708 % / 0.8661 %
||T1||/||T2|| : 9.7693
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 5 | | 0.703361 |
| 3 2 | 1 1 | 3 | | 0.703361 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.004307 |
| 3 2 1 1 | 2 1 2 1 | 4 1 | (-) 4 | -0.004548 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 14 | -0.004307 |
| 3 2 1 1 | 2 1 2 2 | 4 3 | (-) 30 | -0.005073 |
| 3 2 1 1 | 1 2 1 2 | 1 4 | (-) 40 | 0.004548 |
| 3 2 1 1 | 1 2 2 2 | 3 4 | (-) 42 | 0.005073 |
| 4 2 2 1 | 1 1 1 2 | 5 3 | (-) 31 | 0.005678 |
| 1 2 3 1 | 2 1 1 1 | 7 1 | (-) 7 | 0.008692 |
| 1 2 3 1 | 5 1 1 1 | 10 1 | (+) 10 | 0.005847 |
| 1 2 3 1 | 5 1 1 1 | 10 1 | (-) 10 | -0.011329 |
| 1 2 3 1 | 1 1 1 2 | 6 3 | (-) 32 | -0.007532 |
| 1 2 3 1 | 5 1 1 2 | 10 3 | (-) 36 | -0.004845 |
| 7 2 5 1 | 1 1 1 1 | 11 1 | (+) 11 | 0.006997 |
| 7 2 5 1 | 1 1 1 1 | 11 1 | (-) 11 | -0.012012 |
| 7 2 5 1 | 2 1 1 1 | 12 1 | (-) 12 | 0.008032 |
| 7 2 5 1 | 1 1 1 2 | 11 3 | (-) 37 | -0.019016 |
| 7 2 5 1 | 2 1 1 2 | 12 3 | (-) 38 | 0.008037 |
| 3 1 1 2 | 1 1 1 1 | 1 5 | (+) 53 | 0.005847 |
| 3 1 1 2 | 1 1 1 1 | 1 5 | (-) 53 | 0.011329 |
| 3 1 1 2 | 1 1 2 1 | 3 5 | (-) 55 | 0.004845 |
| 3 1 1 2 | 1 2 2 1 | 3 6 | (-) 68 | -0.005678 |
| 3 1 1 2 | 1 3 2 1 | 3 7 | (-) 81 | 0.007532 |
| 3 1 1 2 | 1 4 1 1 | 1 8 | (-) 92 | 0.008692 |
| 1 1 3 2 | 1 1 1 1 | 6 5 | (-) 58 | 0.004250 |
| 1 1 3 2 | 2 3 1 1 | 7 7 | (-) 85 | 0.007272 |
| 1 1 3 2 | 5 3 1 1 | 10 7 | (-) 88 | -0.004250 |
| 1 1 3 2 | 1 4 1 1 | 6 8 | (+) 97 | 0.008710 |
| 1 1 3 2 | 1 4 1 1 | 6 8 | (-) 97 | 0.007272 |
| 7 1 5 2 | 1 2 1 1 | 11 6 | (+) 76 | -0.007055 |
| 7 1 5 2 | 1 3 1 1 | 11 7 | (+) 89 | 0.011816 |
| 7 1 5 2 | 1 3 1 1 | 11 7 | (-) 89 | -0.016632 |
| 3 6 1 5 | 1 1 1 1 | 1 11 | (+) 131 | 0.006997 |
| 3 6 1 5 | 1 1 1 1 | 1 11 | (-) 131 | 0.012012 |
| 3 6 1 5 | 1 1 2 1 | 3 11 | (-) 133 | 0.019016 |
| 3 6 1 5 | 1 2 1 1 | 1 12 | (-) 144 | -0.008032 |
| 3 6 1 5 | 1 2 2 1 | 3 12 | (-) 146 | -0.008037 |
| 4 6 2 5 | 1 1 1 1 | 5 11 | (+) 135 | -0.007055 |
| 1 6 3 5 | 1 1 1 1 | 6 11 | (+) 136 | 0.011816 |
| 1 6 3 5 | 1 1 1 1 | 6 11 | (-) 136 | 0.016632 |
| 4 1 1 1 | 1 2 1 2 | 1 7 | (+) 212 | 0.004113 |
| 4 1 1 1 | 1 2 1 2 | 1 7 | (-) 212 | 0.007203 |
| 4 1 1 1 | 1 2 2 2 | 2 7 | (+) 213 | -0.004291 |
| 4 1 1 1 | 1 3 2 2 | 2 8 | (-) 220 | -0.017066 |
| 4 1 1 1 | 1 4 1 2 | 1 9 | (-) 226 | 0.004764 |
| 4 1 1 1 | 1 4 2 2 | 2 9 | (-) 227 | 0.005411 |
| 3 1 2 1 | 2 2 1 2 | 4 7 | (+) 215 | -0.012347 |
| 3 1 2 1 | 2 2 1 2 | 4 7 | (-) 215 | 0.015225 |
| 3 1 2 1 | 1 3 1 2 | 3 8 | (-) 221 | 0.004500 |
| 3 1 2 1 | 2 3 1 2 | 4 8 | (-) 222 | -0.015349 |
| 2 1 3 1 | 2 1 1 2 | 6 6 | (+) 210 | 0.005404 |
| 2 1 3 1 | 1 2 1 2 | 5 7 | (-) 216 | 0.012322 |
| 2 1 3 1 | 2 2 1 2 | 6 7 | (-) 217 | 0.004469 |
| 2 1 3 1 | 2 3 1 2 | 6 8 | (+) 224 | 0.011031 |
| 2 1 3 1 | 2 3 1 2 | 6 8 | (-) 224 | -0.017971 |
| 8 1 5 1 | 1 1 1 2 | 7 6 | (-) 211 | 0.006081 |
| 8 1 5 1 | 1 3 1 2 | 7 8 | (+) 225 | -0.005349 |
| 8 1 5 1 | 1 3 1 2 | 7 8 | (-) 225 | 0.008436 |
| 3 2 2 2 | 2 2 1 1 | 4 12 | (+) 250 | 0.005404 |
| 2 2 3 2 | 1 2 1 1 | 5 12 | (-) 251 | 0.006081 |
| 2 2 3 2 | 2 2 1 1 | 6 12 | (+) 252 | -0.004113 |
| 2 2 3 2 | 2 2 1 1 | 6 12 | (-) 252 | -0.007203 |
| 8 2 5 2 | 1 2 1 1 | 7 12 | (+) 253 | -0.004291 |
| 4 3 1 3 | 1 1 2 1 | 2 13 | (+) 255 | -0.012347 |
| 4 3 1 3 | 1 1 2 1 | 2 13 | (-) 255 | 0.015225 |
| 4 3 1 3 | 1 2 2 1 | 2 14 | (-) 262 | -0.017066 |
| 3 3 2 3 | 1 1 1 1 | 3 13 | (-) 256 | 0.012322 |
| 3 3 2 3 | 2 1 1 1 | 4 13 | (-) 257 | -0.004469 |
| 3 3 2 3 | 1 2 1 1 | 3 14 | (-) 263 | 0.004500 |
| 3 3 2 3 | 2 2 1 1 | 4 14 | (+) 264 | 0.011031 |
| 3 3 2 3 | 2 2 1 1 | 4 14 | (-) 264 | -0.017971 |
| 2 3 3 3 | 1 2 1 1 | 5 14 | (+) 265 | -0.005349 |
| 2 3 3 3 | 1 2 1 1 | 5 14 | (-) 265 | 0.008436 |
| 2 3 3 3 | 2 2 1 1 | 6 14 | (-) 266 | 0.004764 |
| 8 3 5 3 | 1 1 1 1 | 7 13 | (-) 260 | -0.015349 |
| 8 3 5 3 | 1 2 1 1 | 7 14 | (-) 267 | -0.005411 |
| 8 6 2 1 | 1 1 1 2 | 7 4 | (-) 361 | -0.006136 |
| 5 6 3 1 | 1 1 1 2 | 8 4 | (-) 362 | 0.005990 |
| 3 6 5 1 | 1 1 1 1 | 14 1 | (-) 323 | 0.005379 |
| 3 6 5 1 | 1 2 1 1 | 14 2 | (-) 338 | -0.004342 |
| 3 6 5 1 | 1 1 1 2 | 14 4 | (-) 368 | 0.020049 |
| 3 6 5 1 | 1 2 1 2 | 14 5 | (-) 383 | -0.009137 |
| 7 5 1 2 | 1 2 2 1 | 4 8 | (-) 418 | 0.006136 |
| 7 5 1 2 | 1 3 2 1 | 4 9 | (-) 433 | -0.005990 |
| 3 5 5 2 | 1 1 1 1 | 14 7 | (-) 413 | 0.004476 |
| 3 5 5 2 | 1 2 1 1 | 14 8 | (-) 428 | 0.004601 |
| 3 5 5 2 | 1 4 1 1 | 14 10 | (-) 458 | -0.004225 |
| 7 2 1 5 | 1 1 1 1 | 1 14 | (-) 505 | -0.005379 |
| 7 2 1 5 | 2 1 1 1 | 2 14 | (-) 506 | 0.004342 |
| 7 2 1 5 | 1 1 2 1 | 4 14 | (-) 508 | -0.020049 |
| 7 2 1 5 | 2 1 2 1 | 5 14 | (-) 509 | 0.009137 |
| 8 2 2 5 | 1 1 1 1 | 7 14 | (-) 511 | -0.004601 |
| 5 2 3 5 | 2 1 1 1 | 9 14 | (-) 513 | 0.004225 |
| 5 2 3 5 | 6 1 1 1 | 13 14 | (-) 517 | -0.004476 |
| 3 2 5 5 | 2 1 1 1 | 15 14 | (-) 519 | -0.006469 |
| 3 2 5 5 | 1 2 1 1 | 14 15 | (-) 533 | 0.006469 |
| 8 5 1 1 | 1 2 2 2 | 2 8 | (-) 599 | -0.008401 |
| 8 5 1 1 | 1 4 1 2 | 1 10 | (-) 616 | -0.006912 |
| 8 5 1 1 | 1 4 2 2 | 2 10 | (-) 617 | 0.005228 |
| 7 5 2 1 | 1 2 1 2 | 3 8 | (-) 600 | -0.005787 |
| 7 5 2 1 | 2 4 1 2 | 4 10 | (-) 619 | -0.010366 |
| 7 5 2 1 | 3 4 1 2 | 5 10 | (-) 620 | 0.007776 |
| 6 5 3 1 | 3 6 1 1 | 8 6 | (-) 587 | 0.007119 |
| 6 5 3 1 | 3 4 1 2 | 8 10 | (-) 623 | 0.004184 |
| 4 5 5 1 | 1 6 1 1 | 9 6 | (-) 588 | -0.004698 |
| 4 5 5 1 | 1 1 1 2 | 9 7 | (+) 597 | -0.006978 |
| 7 6 2 2 | 3 2 1 1 | 5 14 | (-) 656 | 0.007119 |
| 6 6 3 2 | 1 2 1 1 | 6 14 | (-) 657 | -0.004698 |
| 6 6 3 2 | 3 3 1 1 | 8 15 | (-) 668 | -0.008401 |
| 4 6 5 2 | 1 3 1 1 | 9 15 | (-) 669 | -0.005787 |
| 8 7 1 3 | 1 3 1 1 | 1 18 | (-) 688 | -0.006912 |
| 8 7 1 3 | 1 3 2 1 | 2 18 | (-) 689 | 0.005228 |
| 7 7 2 3 | 3 3 1 1 | 5 18 | (-) 692 | 0.004184 |
| 6 7 3 3 | 2 2 1 1 | 7 17 | (+) 685 | 0.006978 |
| 6 7 3 3 | 2 2 1 1 | 7 17 | (-) 685 | -0.010366 |
| 6 7 3 3 | 3 2 1 1 | 8 17 | (-) 686 | 0.007776 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9994
Printed all single excitations greater than 0.198960
Printed all double excitations greater than 0.004073
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 30.9488 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 61.3581 %
Double Excitation Contribution (+/-): 0.4506 % / 38.1913 %
||T1||/||T2|| : 1.2601
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 5 | | 0.553887 |
| 3 2 | 1 1 | 3 | | -0.553887 |
+-----------------------------------------------------------------------------+
| 7 6 5 5 | 1 1 1 1 | 11 11 | (-) 141 | 0.408349 |
| 7 6 1 1 | 1 1 2 2 | 4 4 | (-) 358 | -0.424783 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9802
Printed all single excitations greater than 0.156663
Printed all double excitations greater than 0.124325
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.111330
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.111343 30.241175
Converged root to diff. -0.000012 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -106.605282621230742
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 30.2412 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9646 %
Double Excitation Contribution (+/-): 0.1706 % / 0.8648 %
||T1||/||T2|| : 9.7764
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 5 | | 0.703366 |
| 3 2 | 1 1 | 3 | | 0.703366 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.004309 |
| 3 2 1 1 | 2 1 2 1 | 4 1 | (-) 4 | -0.004547 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 14 | -0.004309 |
| 3 2 1 1 | 2 1 2 2 | 4 3 | (-) 30 | -0.005068 |
| 3 2 1 1 | 1 2 1 2 | 1 4 | (-) 40 | 0.004547 |
| 3 2 1 1 | 1 2 2 2 | 3 4 | (-) 42 | 0.005068 |
| 4 2 2 1 | 1 1 1 2 | 5 3 | (-) 31 | 0.005673 |
| 1 2 3 1 | 2 1 1 1 | 7 1 | (-) 7 | 0.008694 |
| 1 2 3 1 | 5 1 1 1 | 10 1 | (+) 10 | 0.005848 |
| 1 2 3 1 | 5 1 1 1 | 10 1 | (-) 10 | -0.011330 |
| 1 2 3 1 | 1 1 1 2 | 6 3 | (-) 32 | -0.007525 |
| 1 2 3 1 | 5 1 1 2 | 10 3 | (-) 36 | -0.004846 |
| 7 2 5 1 | 1 1 1 1 | 11 1 | (+) 11 | 0.006995 |
| 7 2 5 1 | 1 1 1 1 | 11 1 | (-) 11 | -0.012010 |
| 7 2 5 1 | 2 1 1 1 | 12 1 | (-) 12 | 0.008031 |
| 7 2 5 1 | 1 1 1 2 | 11 3 | (-) 37 | -0.018972 |
| 7 2 5 1 | 2 1 1 2 | 12 3 | (-) 38 | 0.008026 |
| 3 1 1 2 | 1 1 1 1 | 1 5 | (+) 53 | 0.005848 |
| 3 1 1 2 | 1 1 1 1 | 1 5 | (-) 53 | 0.011330 |
| 3 1 1 2 | 1 1 2 1 | 3 5 | (-) 55 | 0.004846 |
| 3 1 1 2 | 1 2 2 1 | 3 6 | (-) 68 | -0.005673 |
| 3 1 1 2 | 1 3 2 1 | 3 7 | (-) 81 | 0.007525 |
| 3 1 1 2 | 1 4 1 1 | 1 8 | (-) 92 | 0.008694 |
| 1 1 3 2 | 1 1 1 1 | 6 5 | (-) 58 | 0.004252 |
| 1 1 3 2 | 2 3 1 1 | 7 7 | (-) 85 | 0.007274 |
| 1 1 3 2 | 5 3 1 1 | 10 7 | (-) 88 | -0.004252 |
| 1 1 3 2 | 1 4 1 1 | 6 8 | (+) 97 | 0.008714 |
| 1 1 3 2 | 1 4 1 1 | 6 8 | (-) 97 | 0.007274 |
| 7 1 5 2 | 1 2 1 1 | 11 6 | (+) 76 | -0.007044 |
| 7 1 5 2 | 1 3 1 1 | 11 7 | (+) 89 | 0.011801 |
| 7 1 5 2 | 1 3 1 1 | 11 7 | (-) 89 | -0.016616 |
| 3 6 1 5 | 1 1 1 1 | 1 11 | (+) 131 | 0.006995 |
| 3 6 1 5 | 1 1 1 1 | 1 11 | (-) 131 | 0.012010 |
| 3 6 1 5 | 1 1 2 1 | 3 11 | (-) 133 | 0.018972 |
| 3 6 1 5 | 1 2 1 1 | 1 12 | (-) 144 | -0.008031 |
| 3 6 1 5 | 1 2 2 1 | 3 12 | (-) 146 | -0.008026 |
| 4 6 2 5 | 1 1 1 1 | 5 11 | (+) 135 | -0.007044 |
| 1 6 3 5 | 1 1 1 1 | 6 11 | (+) 136 | 0.011801 |
| 1 6 3 5 | 1 1 1 1 | 6 11 | (-) 136 | 0.016616 |
| 4 1 1 1 | 1 2 1 2 | 1 7 | (+) 212 | 0.004114 |
| 4 1 1 1 | 1 2 1 2 | 1 7 | (-) 212 | 0.007203 |
| 4 1 1 1 | 1 2 2 2 | 2 7 | (+) 213 | -0.004292 |
| 4 1 1 1 | 1 3 2 2 | 2 8 | (-) 220 | -0.017058 |
| 4 1 1 1 | 1 4 1 2 | 1 9 | (-) 226 | 0.004762 |
| 4 1 1 1 | 1 4 2 2 | 2 9 | (-) 227 | 0.005410 |
| 3 1 2 1 | 2 2 1 2 | 4 7 | (+) 215 | -0.012333 |
| 3 1 2 1 | 2 2 1 2 | 4 7 | (-) 215 | 0.015212 |
| 3 1 2 1 | 1 3 1 2 | 3 8 | (-) 221 | 0.004501 |
| 3 1 2 1 | 2 3 1 2 | 4 8 | (-) 222 | -0.015343 |
| 2 1 3 1 | 2 1 1 2 | 6 6 | (+) 210 | 0.005406 |
| 2 1 3 1 | 1 2 1 2 | 5 7 | (-) 216 | 0.012317 |
| 2 1 3 1 | 2 2 1 2 | 6 7 | (-) 217 | 0.004468 |
| 2 1 3 1 | 2 3 1 2 | 6 8 | (+) 224 | 0.011018 |
| 2 1 3 1 | 2 3 1 2 | 6 8 | (-) 224 | -0.017955 |
| 8 1 5 1 | 1 1 1 2 | 7 6 | (-) 211 | 0.006081 |
| 8 1 5 1 | 1 3 1 2 | 7 8 | (+) 225 | -0.005351 |
| 8 1 5 1 | 1 3 1 2 | 7 8 | (-) 225 | 0.008437 |
| 3 2 2 2 | 2 2 1 1 | 4 12 | (+) 250 | 0.005406 |
| 2 2 3 2 | 1 2 1 1 | 5 12 | (-) 251 | 0.006081 |
| 2 2 3 2 | 2 2 1 1 | 6 12 | (+) 252 | -0.004114 |
| 2 2 3 2 | 2 2 1 1 | 6 12 | (-) 252 | -0.007203 |
| 8 2 5 2 | 1 2 1 1 | 7 12 | (+) 253 | -0.004292 |
| 4 3 1 3 | 1 1 2 1 | 2 13 | (+) 255 | -0.012333 |
| 4 3 1 3 | 1 1 2 1 | 2 13 | (-) 255 | 0.015212 |
| 4 3 1 3 | 1 2 2 1 | 2 14 | (-) 262 | -0.017058 |
| 3 3 2 3 | 1 1 1 1 | 3 13 | (-) 256 | 0.012317 |
| 3 3 2 3 | 2 1 1 1 | 4 13 | (-) 257 | -0.004468 |
| 3 3 2 3 | 1 2 1 1 | 3 14 | (-) 263 | 0.004501 |
| 3 3 2 3 | 2 2 1 1 | 4 14 | (+) 264 | 0.011018 |
| 3 3 2 3 | 2 2 1 1 | 4 14 | (-) 264 | -0.017955 |
| 2 3 3 3 | 1 2 1 1 | 5 14 | (+) 265 | -0.005351 |
| 2 3 3 3 | 1 2 1 1 | 5 14 | (-) 265 | 0.008437 |
| 2 3 3 3 | 2 2 1 1 | 6 14 | (-) 266 | 0.004762 |
| 8 3 5 3 | 1 1 1 1 | 7 13 | (-) 260 | -0.015343 |
| 8 3 5 3 | 1 2 1 1 | 7 14 | (-) 267 | -0.005410 |
| 8 6 2 1 | 1 1 1 2 | 7 4 | (-) 361 | -0.006130 |
| 5 6 3 1 | 1 1 1 2 | 8 4 | (-) 362 | 0.005989 |
| 3 6 5 1 | 1 1 1 1 | 14 1 | (-) 323 | 0.005380 |
| 3 6 5 1 | 1 2 1 1 | 14 2 | (-) 338 | -0.004342 |
| 3 6 5 1 | 1 1 1 2 | 14 4 | (-) 368 | 0.020016 |
| 3 6 5 1 | 1 2 1 2 | 14 5 | (-) 383 | -0.009130 |
| 7 5 1 2 | 1 2 2 1 | 4 8 | (-) 418 | 0.006130 |
| 7 5 1 2 | 1 3 2 1 | 4 9 | (-) 433 | -0.005989 |
| 3 5 5 2 | 1 1 1 1 | 14 7 | (-) 413 | 0.004476 |
| 3 5 5 2 | 1 2 1 1 | 14 8 | (-) 428 | 0.004596 |
| 3 5 5 2 | 1 4 1 1 | 14 10 | (-) 458 | -0.004224 |
| 7 2 1 5 | 1 1 1 1 | 1 14 | (-) 505 | -0.005380 |
| 7 2 1 5 | 2 1 1 1 | 2 14 | (-) 506 | 0.004342 |
| 7 2 1 5 | 1 1 2 1 | 4 14 | (-) 508 | -0.020016 |
| 7 2 1 5 | 2 1 2 1 | 5 14 | (-) 509 | 0.009130 |
| 8 2 2 5 | 1 1 1 1 | 7 14 | (-) 511 | -0.004596 |
| 5 2 3 5 | 2 1 1 1 | 9 14 | (-) 513 | 0.004224 |
| 5 2 3 5 | 6 1 1 1 | 13 14 | (-) 517 | -0.004476 |
| 3 2 5 5 | 2 1 1 1 | 15 14 | (-) 519 | -0.006462 |
| 3 2 5 5 | 1 2 1 1 | 14 15 | (-) 533 | 0.006462 |
| 8 5 1 1 | 1 2 2 2 | 2 8 | (-) 599 | -0.008393 |
| 8 5 1 1 | 1 4 1 2 | 1 10 | (-) 616 | -0.006913 |
| 8 5 1 1 | 1 4 2 2 | 2 10 | (-) 617 | 0.005227 |
| 7 5 2 1 | 1 2 1 2 | 3 8 | (-) 600 | -0.005779 |
| 7 5 2 1 | 2 4 1 2 | 4 10 | (-) 619 | -0.010365 |
| 7 5 2 1 | 3 4 1 2 | 5 10 | (-) 620 | 0.007774 |
| 6 5 3 1 | 3 6 1 1 | 8 6 | (-) 587 | 0.007109 |
| 6 5 3 1 | 3 4 1 2 | 8 10 | (-) 623 | 0.004183 |
| 4 5 5 1 | 1 6 1 1 | 9 6 | (-) 588 | -0.004695 |
| 4 5 5 1 | 1 1 1 2 | 9 7 | (+) 597 | -0.006977 |
| 7 6 2 2 | 3 2 1 1 | 5 14 | (-) 656 | 0.007109 |
| 6 6 3 2 | 1 2 1 1 | 6 14 | (-) 657 | -0.004695 |
| 6 6 3 2 | 3 3 1 1 | 8 15 | (-) 668 | -0.008393 |
| 4 6 5 2 | 1 3 1 1 | 9 15 | (-) 669 | -0.005779 |
| 8 7 1 3 | 1 3 1 1 | 1 18 | (-) 688 | -0.006913 |
| 8 7 1 3 | 1 3 2 1 | 2 18 | (-) 689 | 0.005227 |
| 7 7 2 3 | 3 3 1 1 | 5 18 | (-) 692 | 0.004183 |
| 6 7 3 3 | 2 2 1 1 | 7 17 | (+) 685 | 0.006977 |
| 6 7 3 3 | 2 2 1 1 | 7 17 | (-) 685 | -0.010365 |
| 6 7 3 3 | 3 2 1 1 | 8 17 | (-) 686 | 0.007774 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9994
Printed all single excitations greater than 0.198962
Printed all double excitations greater than 0.004070
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 936
Converging for 3 roots.
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 5
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.956360
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8578025264 23.3419941215
2 0.8631031378 23.4862310947
3 0.9561495661 26.0181532047
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -106.858822853945824
@@ 5 2 -106.853522242550468
@@ 5 3 -106.760475814245012
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.3420 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0306 %
Double Excitation Contribution : 3.9694 %
||T1||/||T2|| : 4.9186
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 13 | | 0.684954 |
| 7 3 | 1 1 | 16 | | -0.684954 |
+-----------------------------------------------------------------------------+
| 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | 0.079069 |
| 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | -0.079069 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9751
Printed all single excitations greater than 0.195990
Printed all double excitations greater than 0.039846
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.4862 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2721 %
Double Excitation Contribution : 4.7279 %
||T1||/||T2|| : 4.4890
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 1 | 19 | | -0.347239 |
| 5 1 | 1 2 | 7 | | 0.885233 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 5 1 2 2 | 11 6 | 126 | -0.081100 |
| 5 1 1 1 | 6 1 2 2 | 12 6 | 127 | -0.047012 |
| 1 1 5 1 | 2 1 1 2 | 20 6 | 135 | 0.093698 |
| 5 2 1 2 | 2 2 1 1 | 2 12 | 255 | 0.044885 |
| 7 3 3 3 | 1 2 1 1 | 16 14 | 315 | 0.044885 |
| 5 5 1 5 | 4 4 1 1 | 4 18 | 395 | -0.050035 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9635
Printed all single excitations greater than 0.195215
Printed all double excitations greater than 0.043487
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.0182 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0654 %
Double Excitation Contribution : 4.9346 %
||T1||/||T2|| : 4.3892
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 1 | 19 | | 0.714915 |
| 1 5 | 2 1 | 20 | | -0.312436 |
| 6 2 | 1 1 | 13 | | -0.402393 |
| 7 3 | 1 1 | 16 | | -0.402393 |
+-----------------------------------------------------------------------------+
| 7 2 3 2 | 1 1 1 1 | 16 11 | 246 | 0.078109 |
| 5 3 1 3 | 1 2 2 1 | 7 14 | 306 | 0.078109 |
| 5 5 1 5 | 1 3 2 1 | 7 17 | 375 | 0.069733 |
| 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | -0.047106 |
| 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | -0.047106 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9768
Printed all single excitations greater than 0.195003
Printed all double excitations greater than 0.044428
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= 0.956150
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.857803 23.341997
2 0.863103 23.486229
3 0.956150 26.018153
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 -106.760475839389983
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.3420 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0306 %
Double Excitation Contribution : 3.9694 %
||T1||/||T2|| : 4.9186
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 13 | | 0.684954 |
| 7 3 | 1 1 | 16 | | -0.684954 |
+-----------------------------------------------------------------------------+
| 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | 0.079069 |
| 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | -0.079069 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9751
Printed all single excitations greater than 0.195990
Printed all double excitations greater than 0.039846
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.4862 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2721 %
Double Excitation Contribution : 4.7279 %
||T1||/||T2|| : 4.4890
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 1 | 19 | | -0.347238 |
| 5 1 | 1 2 | 7 | | 0.885233 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 5 1 2 2 | 11 6 | 126 | -0.081100 |
| 5 1 1 1 | 6 1 2 2 | 12 6 | 127 | -0.047012 |
| 1 1 5 1 | 2 1 1 2 | 20 6 | 135 | 0.093698 |
| 5 2 1 2 | 2 2 1 1 | 2 12 | 255 | 0.044885 |
| 7 3 3 3 | 1 2 1 1 | 16 14 | 315 | 0.044885 |
| 5 5 1 5 | 4 4 1 1 | 4 18 | 395 | -0.050035 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9635
Printed all single excitations greater than 0.195215
Printed all double excitations greater than 0.043487
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.0182 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0654 %
Double Excitation Contribution : 4.9346 %
||T1||/||T2|| : 4.3892
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 1 | 19 | | 0.714915 |
| 1 5 | 2 1 | 20 | | -0.312436 |
| 6 2 | 1 1 | 13 | | -0.402393 |
| 7 3 | 1 1 | 16 | | -0.402393 |
+-----------------------------------------------------------------------------+
| 7 2 3 2 | 1 1 1 1 | 16 11 | 246 | 0.078109 |
| 5 3 1 3 | 1 2 2 1 | 7 14 | 306 | 0.078109 |
| 5 5 1 5 | 1 3 2 1 | 7 17 | 375 | 0.069733 |
| 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | -0.047106 |
| 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | -0.047106 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9768
Printed all single excitations greater than 0.195003
Printed all double excitations greater than 0.044428
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= 0.863103
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.857871 23.343856
2 0.863104 23.486258
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 -106.853521247495607
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.3439 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0485 %
Double Excitation Contribution : 3.9515 %
||T1||/||T2|| : 4.9302
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 13 | | 0.685018 |
| 7 3 | 1 1 | 16 | | -0.685018 |
+-----------------------------------------------------------------------------+
| 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | 0.078732 |
| 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | -0.078732 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9751
Printed all single excitations greater than 0.196009
Printed all double excitations greater than 0.039757
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.4863 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2878 %
Double Excitation Contribution : 4.7122 %
||T1||/||T2|| : 4.4968
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 1 | 19 | | -0.347172 |
| 5 1 | 1 2 | 7 | | 0.885351 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 5 1 2 2 | 11 6 | 126 | -0.080954 |
| 5 1 1 1 | 6 1 2 2 | 12 6 | 127 | -0.046936 |
| 1 1 5 1 | 2 1 1 2 | 20 6 | 135 | 0.093483 |
| 5 2 1 2 | 2 2 1 1 | 2 12 | 255 | 0.044758 |
| 7 3 3 3 | 1 2 1 1 | 16 14 | 315 | 0.044758 |
| 5 5 1 5 | 4 4 1 1 | 4 18 | 395 | -0.049993 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9635
Printed all single excitations greater than 0.195231
Printed all double excitations greater than 0.043415
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.857871
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.857874 23.343931
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 -106.858751680600363
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.3439 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0485 %
Double Excitation Contribution : 3.9515 %
||T1||/||T2|| : 4.9302
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 13 | | 0.685018 |
| 7 3 | 1 1 | 16 | | -0.685018 |
+-----------------------------------------------------------------------------+
| 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | 0.078732 |
| 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | -0.078732 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9751
Printed all single excitations greater than 0.196009
Printed all double excitations greater than 0.039757
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 1849
Converging for 3 roots.
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 5
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.822091
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7743986629 21.0724595478
2 0.8024077404 21.8346253184
3 0.8222363414 22.3741889983
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -106.942226717423566
@@ 5 2 -106.914217639872177
@@ 5 3 -106.894389038881172
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.0725 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4403 %
Double Excitation Contribution (+/-): 0.1394 % / 0.4204 %
||T1||/||T2|| : 13.3288
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 1 | 19 | | -0.272633 |
| 5 1 | 1 2 | 7 | | 0.443464 |
| 6 2 | 1 1 | 13 | | 0.572214 |
| 7 3 | 1 1 | 16 | | 0.572214 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 5 1 2 2 | 11 6 | (-) 126 | 0.006051 |
| 5 1 1 1 | 6 1 2 2 | 12 6 | (-) 127 | 0.010144 |
| 5 1 1 1 | 2 2 2 2 | 8 7 | (-) 146 | 0.003930 |
| 7 1 3 1 | 1 1 1 2 | 16 6 | (-) 131 | -0.011172 |
| 7 1 3 1 | 3 1 1 2 | 18 6 | (-) 133 | -0.011172 |
| 7 1 3 1 | 2 2 1 2 | 17 7 | (-) 155 | -0.006399 |
| 1 1 5 1 | 2 1 1 2 | 20 6 | (-) 135 | -0.008537 |
| 1 1 5 1 | 3 1 1 2 | 21 6 | (-) 136 | 0.007626 |
| 1 1 5 1 | 4 1 1 2 | 22 6 | (+) 137 | -0.003831 |
| 5 2 1 2 | 5 1 2 1 | 11 11 | (+) 241 | 0.003199 |
| 5 2 1 2 | 5 1 2 1 | 11 11 | (-) 241 | -0.004007 |
| 5 2 1 2 | 3 2 1 1 | 3 12 | (-) 256 | 0.004903 |
| 5 2 1 2 | 4 2 1 1 | 4 12 | (-) 257 | 0.004435 |
| 6 2 2 2 | 1 1 1 1 | 13 11 | (+) 243 | 0.004336 |
| 6 2 2 2 | 1 2 1 1 | 13 12 | (-) 266 | 0.006460 |
| 6 2 2 2 | 2 2 1 1 | 14 12 | (+) 267 | -0.004256 |
| 6 2 2 2 | 2 2 1 1 | 14 12 | (-) 267 | 0.005668 |
| 7 2 3 2 | 1 1 1 1 | 16 11 | (+) 246 | -0.006489 |
| 7 2 3 2 | 1 1 1 1 | 16 11 | (-) 246 | 0.009154 |
| 1 2 5 2 | 1 1 1 1 | 19 11 | (+) 249 | 0.003463 |
| 1 2 5 2 | 1 1 1 1 | 19 11 | (-) 249 | -0.003681 |
| 1 2 5 2 | 3 1 1 1 | 21 11 | (-) 251 | -0.012097 |
| 1 2 5 2 | 5 1 1 1 | 23 11 | (-) 253 | -0.009745 |
| 1 2 5 2 | 1 2 1 1 | 19 12 | (-) 272 | 0.003053 |
| 1 2 5 2 | 4 2 1 1 | 22 12 | (-) 275 | -0.012956 |
| 1 2 5 2 | 5 2 1 1 | 23 12 | (-) 276 | 0.003114 |
| 5 3 1 3 | 2 2 1 1 | 2 14 | (+) 301 | 0.003199 |
| 5 3 1 3 | 2 2 1 1 | 2 14 | (-) 301 | -0.004007 |
| 5 3 1 3 | 4 2 1 1 | 4 14 | (+) 303 | -0.004336 |
| 5 3 1 3 | 1 2 2 1 | 7 14 | (+) 306 | -0.006489 |
| 5 3 1 3 | 1 2 2 1 | 7 14 | (-) 306 | 0.009154 |
| 5 3 1 3 | 4 2 2 1 | 10 14 | (+) 309 | 0.003463 |
| 5 3 1 3 | 4 2 2 1 | 10 14 | (-) 309 | -0.003681 |
| 5 3 1 3 | 6 2 2 1 | 12 14 | (+) 311 | 0.009083 |
| 5 3 1 3 | 6 2 2 1 | 12 14 | (-) 311 | -0.009745 |
| 6 3 2 3 | 1 2 1 1 | 13 14 | (+) 312 | -0.006220 |
| 6 3 2 3 | 2 2 1 1 | 14 14 | (-) 313 | -0.012097 |
| 7 3 3 3 | 2 2 1 1 | 17 14 | (-) 316 | 0.004903 |
| 7 3 3 3 | 3 2 1 1 | 18 14 | (-) 317 | 0.004435 |
| 5 5 1 5 | 4 1 1 1 | 4 15 | (-) 326 | 0.006460 |
| 5 5 1 5 | 5 1 1 1 | 5 15 | (+) 327 | -0.004256 |
| 5 5 1 5 | 5 1 1 1 | 5 15 | (-) 327 | 0.005668 |
| 5 5 1 5 | 3 1 2 1 | 9 15 | (+) 331 | 0.004383 |
| 5 5 1 5 | 4 1 2 1 | 10 15 | (+) 332 | 0.004100 |
| 5 5 1 5 | 6 1 2 1 | 12 15 | (-) 334 | 0.003053 |
| 5 5 1 5 | 3 3 1 1 | 3 17 | (-) 371 | 0.007099 |
| 5 5 1 5 | 5 3 1 1 | 5 17 | (-) 373 | 0.007099 |
| 5 5 1 5 | 1 3 2 1 | 7 17 | (-) 375 | 0.004644 |
| 5 5 1 5 | 2 3 2 1 | 8 17 | (-) 376 | -0.004018 |
| 5 5 1 5 | 1 4 1 1 | 1 18 | (-) 392 | 0.004081 |
| 5 5 1 5 | 2 4 1 1 | 2 18 | (-) 393 | 0.003667 |
| 5 5 1 5 | 3 4 1 1 | 3 18 | (-) 394 | 0.004081 |
| 5 5 1 5 | 4 4 1 1 | 4 18 | (-) 395 | -0.007797 |
| 6 5 2 5 | 1 1 1 1 | 13 15 | (-) 335 | -0.012956 |
| 6 5 2 5 | 2 1 1 1 | 14 15 | (-) 336 | 0.003114 |
| 7 5 3 5 | 3 3 1 1 | 18 17 | (-) 386 | 0.003782 |
| 1 5 5 5 | 4 2 1 1 | 22 16 | (-) 367 | -0.005822 |
| 1 5 5 5 | 5 3 1 1 | 23 17 | (-) 391 | 0.003667 |
| 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 461 | -0.004047 |
| 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 462 | 0.003621 |
| 6 2 1 1 | 3 1 1 1 | 3 1 | (-) 463 | 0.003516 |
| 6 2 1 1 | 1 1 2 1 | 4 1 | (-) 464 | -0.003928 |
| 6 2 1 1 | 2 2 2 1 | 5 2 | (-) 480 | -0.003445 |
| 6 2 1 1 | 1 2 1 2 | 1 4 | (-) 506 | 0.005398 |
| 6 2 1 1 | 1 2 2 2 | 4 4 | (-) 509 | -0.005398 |
| 6 2 1 1 | 2 2 2 2 | 5 4 | (-) 510 | 0.003097 |
| 5 2 2 1 | 1 1 1 1 | 7 1 | (-) 467 | 0.009829 |
| 5 2 2 1 | 4 1 1 1 | 10 1 | (-) 470 | -0.009829 |
| 5 2 2 1 | 5 1 1 1 | 11 1 | (-) 471 | -0.005997 |
| 5 2 2 1 | 6 1 1 1 | 12 1 | (-) 472 | 0.006042 |
| 5 2 2 1 | 2 2 1 1 | 8 2 | (-) 483 | 0.003445 |
| 8 2 3 1 | 1 1 1 2 | 13 3 | (-) 503 | -0.003709 |
| 6 1 1 2 | 3 1 1 1 | 3 5 | (-) 523 | -0.008285 |
| 6 1 1 2 | 3 2 2 1 | 6 6 | (+) 541 | -0.007581 |
| 6 1 1 2 | 3 4 1 1 | 3 8 | (+) 568 | 0.003485 |
| 5 1 2 2 | 4 4 1 1 | 10 8 | (+) 575 | 0.003849 |
| 5 1 2 2 | 4 4 1 1 | 10 8 | (-) 575 | -0.004682 |
| 5 1 2 2 | 2 5 1 1 | 8 9 | (-) 588 | -0.007608 |
| 8 1 3 2 | 1 3 1 1 | 13 7 | (+) 563 | 0.004565 |
| 2 1 5 2 | 1 2 1 1 | 14 6 | (+) 549 | -0.010272 |
| 6 6 1 5 | 2 2 1 1 | 2 12 | (-) 627 | 0.007608 |
| 5 6 2 5 | 2 3 1 1 | 8 13 | (+) 648 | -0.003291 |
| 8 6 3 5 | 1 1 1 1 | 13 11 | (+) 623 | 0.006086 |
| 8 6 3 5 | 1 3 1 1 | 13 13 | (-) 653 | 0.004715 |
| 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 656 | -0.004047 |
| 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 657 | 0.003621 |
| 7 3 1 1 | 3 1 1 1 | 3 1 | (-) 658 | 0.003516 |
| 7 3 1 1 | 1 1 2 1 | 4 1 | (-) 659 | -0.003928 |
| 7 3 1 1 | 2 1 2 1 | 5 1 | (-) 660 | -0.009829 |
| 7 3 1 1 | 3 2 1 1 | 3 2 | (-) 673 | 0.003445 |
| 7 3 1 1 | 3 2 2 1 | 6 2 | (-) 676 | 0.003445 |
| 7 3 1 1 | 2 2 1 2 | 2 4 | (-) 702 | -0.005398 |
| 7 3 1 1 | 2 2 2 2 | 5 4 | (-) 705 | 0.003097 |
| 5 3 3 1 | 1 1 1 1 | 8 1 | (-) 663 | -0.009829 |
| 5 3 3 1 | 4 1 1 1 | 11 1 | (-) 666 | -0.005997 |
| 5 3 3 1 | 5 1 1 1 | 12 1 | (-) 667 | 0.006042 |
| 5 3 3 1 | 6 1 1 2 | 13 3 | (-) 698 | -0.003709 |
| 3 3 5 1 | 1 1 1 2 | 14 3 | (-) 699 | -0.005398 |
| 7 4 1 2 | 3 1 1 1 | 3 5 | (-) 718 | -0.008285 |
| 7 1 1 3 | 1 2 2 1 | 4 7 | (+) 749 | -0.007581 |
| 7 1 1 3 | 1 4 1 1 | 1 9 | (+) 776 | 0.003485 |
| 7 1 1 3 | 3 5 2 1 | 6 10 | (-) 796 | 0.007608 |
| 5 1 3 3 | 5 2 1 1 | 12 7 | (+) 757 | -0.010272 |
| 5 1 3 3 | 4 3 1 1 | 11 8 | (+) 771 | 0.004565 |
| 5 1 3 3 | 1 4 1 1 | 8 9 | (+) 783 | 0.003849 |
| 5 1 3 3 | 1 4 1 1 | 8 9 | (-) 783 | -0.004682 |
| 3 1 5 3 | 1 1 1 1 | 14 6 | (-) 744 | 0.007608 |
| 3 1 5 3 | 2 4 1 1 | 15 9 | (+) 790 | -0.006086 |
| 5 7 3 5 | 2 3 1 1 | 9 13 | (+) 844 | -0.003291 |
| 5 7 3 5 | 6 3 1 1 | 13 13 | (-) 848 | 0.004715 |
| 6 4 3 1 | 1 1 1 2 | 6 2 | (+) 865 | -0.004336 |
| 4 3 5 2 | 1 2 1 1 | 9 4 | (+) 886 | -0.004336 |
| 8 2 1 3 | 1 1 2 1 | 2 5 | (+) 888 | -0.009083 |
| 8 2 1 3 | 1 2 1 1 | 1 6 | (+) 896 | -0.004100 |
| 7 2 2 3 | 1 1 1 1 | 3 5 | (+) 889 | 0.006220 |
| 4 2 5 3 | 1 1 1 1 | 9 5 | (+) 895 | -0.004383 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9646
Printed all single excitations greater than 0.199439
Printed all double excitations greater than 0.002993
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.8346 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1650 %
Double Excitation Contribution (+/-): 0.1610 % / 0.6740 %
||T1||/||T2|| : 10.8974
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 1 | 19 | | -0.432532 |
| 5 1 | 1 2 | 7 | | 0.694321 |
| 6 2 | 1 1 | 13 | | -0.377574 |
| 7 3 | 1 1 | 16 | | -0.377574 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 2 2 1 1 | 2 12 | (-) 255 | 0.022427 |
| 7 3 3 3 | 1 2 1 1 | 16 14 | (-) 315 | 0.022427 |
| 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | -0.019094 |
| 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | -0.019094 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9778
Printed all single excitations greater than 0.199163
Printed all double excitations greater than 0.018276
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.3742 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3337 %
Double Excitation Contribution (+/-): 0.1372 % / 0.5291 %
||T1||/||T2|| : 12.2095
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 13 | | 0.689865 |
| 7 3 | 1 1 | 16 | | -0.689865 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 5 1 2 1 | 11 11 | (+) 241 | 0.004761 |
| 5 2 1 2 | 6 1 2 1 | 12 11 | (-) 242 | 0.004349 |
| 5 2 1 2 | 1 2 1 1 | 1 12 | (-) 254 | 0.009386 |
| 5 2 1 2 | 2 2 1 1 | 2 12 | (-) 255 | -0.012790 |
| 5 2 1 2 | 3 2 1 1 | 3 12 | (-) 256 | 0.004818 |
| 5 2 1 2 | 4 2 1 1 | 4 12 | (-) 257 | 0.005913 |
| 6 2 2 2 | 1 1 1 1 | 13 11 | (+) 243 | 0.005217 |
| 6 2 2 2 | 2 1 1 1 | 14 11 | (+) 244 | -0.003640 |
| 6 2 2 2 | 1 2 1 1 | 13 12 | (+) 266 | -0.004054 |
| 6 2 2 2 | 1 2 1 1 | 13 12 | (-) 266 | 0.004435 |
| 6 2 2 2 | 2 2 1 1 | 14 12 | (+) 267 | -0.004481 |
| 6 2 2 2 | 2 2 1 1 | 14 12 | (-) 267 | 0.007163 |
| 7 2 3 2 | 1 1 1 1 | 16 11 | (+) 246 | -0.009467 |
| 7 2 3 2 | 1 1 1 1 | 16 11 | (-) 246 | 0.014834 |
| 7 2 3 2 | 2 1 1 1 | 17 11 | (+) 247 | -0.003348 |
| 7 2 3 2 | 2 1 1 1 | 17 11 | (-) 247 | 0.003749 |
| 7 2 3 2 | 3 2 1 1 | 18 12 | (-) 271 | -0.003325 |
| 1 2 5 2 | 1 1 1 1 | 19 11 | (+) 249 | 0.003652 |
| 1 2 5 2 | 1 1 1 1 | 19 11 | (-) 249 | -0.004808 |
| 1 2 5 2 | 3 1 1 1 | 21 11 | (-) 251 | -0.014828 |
| 1 2 5 2 | 5 1 1 1 | 23 11 | (-) 253 | -0.013694 |
| 1 2 5 2 | 1 2 1 1 | 19 12 | (-) 272 | 0.003556 |
| 1 2 5 2 | 2 2 1 1 | 20 12 | (-) 273 | -0.007039 |
| 1 2 5 2 | 3 2 1 1 | 21 12 | (-) 274 | -0.005662 |
| 1 2 5 2 | 4 2 1 1 | 22 12 | (-) 275 | -0.006524 |
| 1 2 5 2 | 5 2 1 1 | 23 12 | (-) 276 | 0.005331 |
| 5 3 1 3 | 2 2 1 1 | 2 14 | (+) 301 | -0.004761 |
| 5 3 1 3 | 3 2 1 1 | 3 14 | (-) 302 | -0.004349 |
| 5 3 1 3 | 4 2 1 1 | 4 14 | (+) 303 | 0.005217 |
| 5 3 1 3 | 5 2 1 1 | 5 14 | (+) 304 | 0.003640 |
| 5 3 1 3 | 1 2 2 1 | 7 14 | (+) 306 | 0.009467 |
| 5 3 1 3 | 1 2 2 1 | 7 14 | (-) 306 | -0.014834 |
| 5 3 1 3 | 2 2 2 1 | 8 14 | (+) 307 | 0.003348 |
| 5 3 1 3 | 2 2 2 1 | 8 14 | (-) 307 | -0.003749 |
| 5 3 1 3 | 4 2 2 1 | 10 14 | (+) 309 | -0.003652 |
| 5 3 1 3 | 4 2 2 1 | 10 14 | (-) 309 | 0.004808 |
| 5 3 1 3 | 6 2 2 1 | 12 14 | (+) 311 | -0.009346 |
| 5 3 1 3 | 6 2 2 1 | 12 14 | (-) 311 | 0.013694 |
| 6 3 2 3 | 1 2 1 1 | 13 14 | (-) 312 | -0.009386 |
| 6 3 2 3 | 2 2 1 1 | 14 14 | (-) 313 | 0.014828 |
| 7 3 3 3 | 2 1 1 1 | 17 13 | (-) 293 | -0.003550 |
| 7 3 3 3 | 1 2 1 1 | 16 14 | (-) 315 | 0.012790 |
| 7 3 3 3 | 2 2 1 1 | 17 14 | (-) 316 | -0.004818 |
| 7 3 3 3 | 3 2 1 1 | 18 14 | (-) 317 | -0.005913 |
| 5 5 1 5 | 4 1 1 1 | 4 15 | (+) 326 | 0.004054 |
| 5 5 1 5 | 4 1 1 1 | 4 15 | (-) 326 | -0.004435 |
| 5 5 1 5 | 5 1 1 1 | 5 15 | (+) 327 | 0.004481 |
| 5 5 1 5 | 5 1 1 1 | 5 15 | (-) 327 | -0.007163 |
| 5 5 1 5 | 3 1 2 1 | 9 15 | (+) 331 | -0.004350 |
| 5 5 1 5 | 3 1 2 1 | 9 15 | (-) 331 | 0.007039 |
| 5 5 1 5 | 4 1 2 1 | 10 15 | (+) 332 | 0.003651 |
| 5 5 1 5 | 4 1 2 1 | 10 15 | (-) 332 | 0.005662 |
| 5 5 1 5 | 5 1 2 1 | 11 15 | (-) 333 | 0.003325 |
| 5 5 1 5 | 6 1 2 1 | 12 15 | (-) 334 | -0.003556 |
| 5 5 1 5 | 6 2 1 1 | 6 16 | (-) 351 | 0.003550 |
| 5 5 1 5 | 3 3 1 1 | 3 17 | (-) 371 | 0.004433 |
| 5 5 1 5 | 5 3 1 1 | 5 17 | (-) 373 | -0.004433 |
| 5 5 1 5 | 1 4 1 1 | 1 18 | (-) 392 | 0.004626 |
| 5 5 1 5 | 3 4 1 1 | 3 18 | (-) 394 | -0.004626 |
| 6 5 2 5 | 1 1 1 1 | 13 15 | (-) 335 | 0.006524 |
| 6 5 2 5 | 2 1 1 1 | 14 15 | (-) 336 | -0.005331 |
| 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 461 | -0.005025 |
| 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 462 | 0.004416 |
| 6 2 1 1 | 3 1 1 1 | 3 1 | (-) 463 | 0.005050 |
| 6 2 1 1 | 1 1 2 1 | 4 1 | (-) 464 | -0.004191 |
| 6 2 1 1 | 2 2 2 1 | 5 2 | (-) 480 | -0.003733 |
| 6 2 1 1 | 1 2 1 2 | 1 4 | (-) 506 | 0.007592 |
| 6 2 1 1 | 3 2 2 2 | 6 4 | (-) 511 | 0.004647 |
| 5 2 2 1 | 1 1 1 1 | 7 1 | (-) 467 | 0.011891 |
| 5 2 2 1 | 4 1 1 1 | 10 1 | (-) 470 | -0.007802 |
| 5 2 2 1 | 5 1 1 1 | 11 1 | (-) 471 | -0.007141 |
| 5 2 2 1 | 6 1 1 1 | 12 1 | (-) 472 | 0.006971 |
| 5 2 2 1 | 4 1 1 2 | 10 3 | (+) 500 | 0.003795 |
| 5 2 2 1 | 5 1 1 2 | 11 3 | (+) 501 | -0.003458 |
| 8 2 3 1 | 1 1 1 2 | 13 3 | (-) 503 | -0.004070 |
| 2 2 5 1 | 1 1 1 2 | 14 3 | (-) 504 | 0.003922 |
| 6 1 1 2 | 3 1 1 1 | 3 5 | (-) 523 | -0.004752 |
| 6 1 1 2 | 1 3 2 1 | 4 7 | (-) 554 | -0.003304 |
| 6 1 1 2 | 3 4 1 1 | 3 8 | (+) 568 | 0.003356 |
| 5 1 2 2 | 3 4 1 1 | 9 8 | (-) 574 | -0.005197 |
| 5 1 2 2 | 4 4 1 1 | 10 8 | (+) 575 | 0.004399 |
| 5 1 2 2 | 4 4 1 1 | 10 8 | (-) 575 | -0.006324 |
| 5 1 2 2 | 2 5 1 1 | 8 9 | (-) 588 | -0.008909 |
| 5 1 2 2 | 3 5 1 1 | 9 9 | (-) 589 | 0.003528 |
| 8 1 3 2 | 1 2 1 1 | 13 6 | (-) 548 | 0.003789 |
| 8 1 3 2 | 1 3 1 1 | 13 7 | (+) 563 | 0.004173 |
| 2 1 5 2 | 1 2 1 1 | 14 6 | (+) 549 | -0.009302 |
| 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | 0.008787 |
| 2 1 5 2 | 2 2 1 1 | 15 6 | (+) 550 | -0.003946 |
| 2 1 5 2 | 2 2 1 1 | 15 6 | (-) 550 | -0.005589 |
| 5 6 2 5 | 2 3 1 1 | 8 13 | (+) 648 | -0.003359 |
| 8 6 3 5 | 1 1 1 1 | 13 11 | (-) 623 | 0.003671 |
| 8 6 3 5 | 1 3 1 1 | 13 13 | (-) 653 | 0.005272 |
| 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 656 | 0.005025 |
| 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 657 | -0.004416 |
| 7 3 1 1 | 3 1 1 1 | 3 1 | (-) 658 | -0.005050 |
| 7 3 1 1 | 1 1 2 1 | 4 1 | (-) 659 | 0.004191 |
| 7 3 1 1 | 2 1 2 1 | 5 1 | (-) 660 | 0.007802 |
| 7 3 1 1 | 3 2 2 1 | 6 2 | (-) 676 | -0.003733 |
| 7 3 1 1 | 2 2 1 2 | 2 4 | (-) 702 | 0.007592 |
| 7 3 1 1 | 3 2 2 2 | 6 4 | (-) 706 | -0.004647 |
| 5 3 3 1 | 1 1 1 1 | 8 1 | (-) 663 | 0.011891 |
| 5 3 3 1 | 4 1 1 1 | 11 1 | (-) 666 | 0.007141 |
| 5 3 3 1 | 5 1 1 1 | 12 1 | (-) 667 | -0.006971 |
| 5 3 3 1 | 3 1 1 2 | 10 3 | (+) 695 | -0.003795 |
| 5 3 3 1 | 4 1 1 2 | 11 3 | (+) 696 | 0.003458 |
| 5 3 3 1 | 6 1 1 2 | 13 3 | (-) 698 | 0.004070 |
| 3 3 5 1 | 2 1 1 2 | 15 3 | (-) 700 | -0.003922 |
| 7 4 1 2 | 3 1 1 1 | 3 5 | (-) 718 | 0.004752 |
| 7 1 1 3 | 3 2 2 1 | 6 7 | (-) 751 | -0.003789 |
| 7 1 1 3 | 2 3 1 1 | 2 8 | (-) 762 | 0.003304 |
| 7 1 1 3 | 1 4 1 1 | 1 9 | (+) 776 | -0.003356 |
| 7 1 1 3 | 2 4 1 1 | 2 9 | (-) 777 | 0.005197 |
| 7 1 1 3 | 3 5 2 1 | 6 10 | (-) 796 | -0.008909 |
| 8 1 2 3 | 1 5 1 1 | 7 10 | (-) 797 | 0.003528 |
| 5 1 3 3 | 4 1 1 1 | 11 6 | (-) 741 | 0.003671 |
| 5 1 3 3 | 5 2 1 1 | 12 7 | (+) 757 | 0.009302 |
| 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | -0.008787 |
| 5 1 3 3 | 6 2 1 1 | 13 7 | (+) 758 | 0.003946 |
| 5 1 3 3 | 6 2 1 1 | 13 7 | (-) 758 | 0.005589 |
| 5 1 3 3 | 4 3 1 1 | 11 8 | (+) 771 | -0.004173 |
| 5 1 3 3 | 1 4 1 1 | 8 9 | (+) 783 | -0.004399 |
| 5 1 3 3 | 1 4 1 1 | 8 9 | (-) 783 | 0.006324 |
| 5 7 3 5 | 2 3 1 1 | 9 13 | (+) 844 | 0.003359 |
| 5 7 3 5 | 6 3 1 1 | 13 13 | (-) 848 | -0.005272 |
| 6 4 3 1 | 1 1 1 2 | 6 2 | (+) 865 | 0.004733 |
| 6 4 3 1 | 1 1 1 2 | 6 2 | (-) 865 | 0.007156 |
| 6 4 3 1 | 2 1 1 2 | 7 2 | (-) 866 | 0.005199 |
| 7 3 2 2 | 1 1 1 1 | 3 3 | (-) 871 | 0.006491 |
| 4 3 5 2 | 1 2 1 1 | 9 4 | (+) 886 | -0.004733 |
| 4 3 5 2 | 1 2 1 1 | 9 4 | (-) 886 | -0.007156 |
| 8 2 1 3 | 1 1 1 1 | 1 5 | (-) 887 | -0.005199 |
| 8 2 1 3 | 1 1 2 1 | 2 5 | (+) 888 | -0.009346 |
| 8 2 1 3 | 1 2 1 1 | 1 6 | (+) 896 | 0.003651 |
| 6 2 3 3 | 1 1 1 1 | 6 5 | (-) 892 | -0.006491 |
| 4 2 5 3 | 1 1 1 1 | 9 5 | (+) 895 | -0.004350 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9785
Printed all single excitations greater than 0.199333
Printed all double excitations greater than 0.003265
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= 0.822236
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.774399 21.072462
2 0.802408 21.834628
3 0.822236 22.374191
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 -106.894388981236091
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.0725 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4403 %
Double Excitation Contribution (+/-): 0.1394 % / 0.4204 %
||T1||/||T2|| : 13.3288
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 1 | 19 | | -0.272632 |
| 5 1 | 1 2 | 7 | | 0.443463 |
| 6 2 | 1 1 | 13 | | 0.572215 |
| 7 3 | 1 1 | 16 | | 0.572215 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 5 1 2 2 | 11 6 | (-) 126 | 0.006051 |
| 5 1 1 1 | 6 1 2 2 | 12 6 | (-) 127 | 0.010144 |
| 5 1 1 1 | 2 2 2 2 | 8 7 | (-) 146 | 0.003930 |
| 7 1 3 1 | 1 1 1 2 | 16 6 | (-) 131 | -0.011172 |
| 7 1 3 1 | 3 1 1 2 | 18 6 | (-) 133 | -0.011172 |
| 7 1 3 1 | 2 2 1 2 | 17 7 | (-) 155 | -0.006399 |
| 1 1 5 1 | 2 1 1 2 | 20 6 | (-) 135 | -0.008537 |
| 1 1 5 1 | 3 1 1 2 | 21 6 | (-) 136 | 0.007626 |
| 1 1 5 1 | 4 1 1 2 | 22 6 | (+) 137 | -0.003831 |
| 5 2 1 2 | 5 1 2 1 | 11 11 | (+) 241 | 0.003199 |
| 5 2 1 2 | 5 1 2 1 | 11 11 | (-) 241 | -0.004007 |
| 5 2 1 2 | 3 2 1 1 | 3 12 | (-) 256 | 0.004903 |
| 5 2 1 2 | 4 2 1 1 | 4 12 | (-) 257 | 0.004435 |
| 6 2 2 2 | 1 1 1 1 | 13 11 | (+) 243 | 0.004336 |
| 6 2 2 2 | 1 2 1 1 | 13 12 | (-) 266 | 0.006460 |
| 6 2 2 2 | 2 2 1 1 | 14 12 | (+) 267 | -0.004256 |
| 6 2 2 2 | 2 2 1 1 | 14 12 | (-) 267 | 0.005668 |
| 7 2 3 2 | 1 1 1 1 | 16 11 | (+) 246 | -0.006489 |
| 7 2 3 2 | 1 1 1 1 | 16 11 | (-) 246 | 0.009154 |
| 1 2 5 2 | 1 1 1 1 | 19 11 | (+) 249 | 0.003463 |
| 1 2 5 2 | 1 1 1 1 | 19 11 | (-) 249 | -0.003681 |
| 1 2 5 2 | 3 1 1 1 | 21 11 | (-) 251 | -0.012097 |
| 1 2 5 2 | 5 1 1 1 | 23 11 | (-) 253 | -0.009745 |
| 1 2 5 2 | 1 2 1 1 | 19 12 | (-) 272 | 0.003053 |
| 1 2 5 2 | 4 2 1 1 | 22 12 | (-) 275 | -0.012956 |
| 1 2 5 2 | 5 2 1 1 | 23 12 | (-) 276 | 0.003114 |
| 5 3 1 3 | 2 2 1 1 | 2 14 | (+) 301 | 0.003199 |
| 5 3 1 3 | 2 2 1 1 | 2 14 | (-) 301 | -0.004007 |
| 5 3 1 3 | 4 2 1 1 | 4 14 | (+) 303 | -0.004336 |
| 5 3 1 3 | 1 2 2 1 | 7 14 | (+) 306 | -0.006489 |
| 5 3 1 3 | 1 2 2 1 | 7 14 | (-) 306 | 0.009154 |
| 5 3 1 3 | 4 2 2 1 | 10 14 | (+) 309 | 0.003463 |
| 5 3 1 3 | 4 2 2 1 | 10 14 | (-) 309 | -0.003681 |
| 5 3 1 3 | 6 2 2 1 | 12 14 | (+) 311 | 0.009083 |
| 5 3 1 3 | 6 2 2 1 | 12 14 | (-) 311 | -0.009745 |
| 6 3 2 3 | 1 2 1 1 | 13 14 | (+) 312 | -0.006220 |
| 6 3 2 3 | 2 2 1 1 | 14 14 | (-) 313 | -0.012097 |
| 7 3 3 3 | 2 2 1 1 | 17 14 | (-) 316 | 0.004903 |
| 7 3 3 3 | 3 2 1 1 | 18 14 | (-) 317 | 0.004435 |
| 5 5 1 5 | 4 1 1 1 | 4 15 | (-) 326 | 0.006460 |
| 5 5 1 5 | 5 1 1 1 | 5 15 | (+) 327 | -0.004256 |
| 5 5 1 5 | 5 1 1 1 | 5 15 | (-) 327 | 0.005668 |
| 5 5 1 5 | 3 1 2 1 | 9 15 | (+) 331 | 0.004383 |
| 5 5 1 5 | 4 1 2 1 | 10 15 | (+) 332 | 0.004100 |
| 5 5 1 5 | 6 1 2 1 | 12 15 | (-) 334 | 0.003053 |
| 5 5 1 5 | 3 3 1 1 | 3 17 | (-) 371 | 0.007099 |
| 5 5 1 5 | 5 3 1 1 | 5 17 | (-) 373 | 0.007099 |
| 5 5 1 5 | 1 3 2 1 | 7 17 | (-) 375 | 0.004644 |
| 5 5 1 5 | 2 3 2 1 | 8 17 | (-) 376 | -0.004018 |
| 5 5 1 5 | 1 4 1 1 | 1 18 | (-) 392 | 0.004081 |
| 5 5 1 5 | 2 4 1 1 | 2 18 | (-) 393 | 0.003667 |
| 5 5 1 5 | 3 4 1 1 | 3 18 | (-) 394 | 0.004081 |
| 5 5 1 5 | 4 4 1 1 | 4 18 | (-) 395 | -0.007797 |
| 6 5 2 5 | 1 1 1 1 | 13 15 | (-) 335 | -0.012956 |
| 6 5 2 5 | 2 1 1 1 | 14 15 | (-) 336 | 0.003114 |
| 7 5 3 5 | 3 3 1 1 | 18 17 | (-) 386 | 0.003782 |
| 1 5 5 5 | 4 2 1 1 | 22 16 | (-) 367 | -0.005822 |
| 1 5 5 5 | 5 3 1 1 | 23 17 | (-) 391 | 0.003667 |
| 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 461 | -0.004047 |
| 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 462 | 0.003621 |
| 6 2 1 1 | 3 1 1 1 | 3 1 | (-) 463 | 0.003516 |
| 6 2 1 1 | 1 1 2 1 | 4 1 | (-) 464 | -0.003928 |
| 6 2 1 1 | 2 2 2 1 | 5 2 | (-) 480 | -0.003445 |
| 6 2 1 1 | 1 2 1 2 | 1 4 | (-) 506 | 0.005398 |
| 6 2 1 1 | 1 2 2 2 | 4 4 | (-) 509 | -0.005398 |
| 6 2 1 1 | 2 2 2 2 | 5 4 | (-) 510 | 0.003097 |
| 5 2 2 1 | 1 1 1 1 | 7 1 | (-) 467 | 0.009829 |
| 5 2 2 1 | 4 1 1 1 | 10 1 | (-) 470 | -0.009829 |
| 5 2 2 1 | 5 1 1 1 | 11 1 | (-) 471 | -0.005997 |
| 5 2 2 1 | 6 1 1 1 | 12 1 | (-) 472 | 0.006042 |
| 5 2 2 1 | 2 2 1 1 | 8 2 | (-) 483 | 0.003445 |
| 8 2 3 1 | 1 1 1 2 | 13 3 | (-) 503 | -0.003709 |
| 6 1 1 2 | 3 1 1 1 | 3 5 | (-) 523 | -0.008285 |
| 6 1 1 2 | 3 2 2 1 | 6 6 | (+) 541 | -0.007581 |
| 6 1 1 2 | 3 4 1 1 | 3 8 | (+) 568 | 0.003485 |
| 5 1 2 2 | 4 4 1 1 | 10 8 | (+) 575 | 0.003849 |
| 5 1 2 2 | 4 4 1 1 | 10 8 | (-) 575 | -0.004682 |
| 5 1 2 2 | 2 5 1 1 | 8 9 | (-) 588 | -0.007608 |
| 8 1 3 2 | 1 3 1 1 | 13 7 | (+) 563 | 0.004565 |
| 2 1 5 2 | 1 2 1 1 | 14 6 | (+) 549 | -0.010272 |
| 6 6 1 5 | 2 2 1 1 | 2 12 | (-) 627 | 0.007608 |
| 5 6 2 5 | 2 3 1 1 | 8 13 | (+) 648 | -0.003291 |
| 8 6 3 5 | 1 1 1 1 | 13 11 | (+) 623 | 0.006086 |
| 8 6 3 5 | 1 3 1 1 | 13 13 | (-) 653 | 0.004715 |
| 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 656 | -0.004047 |
| 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 657 | 0.003621 |
| 7 3 1 1 | 3 1 1 1 | 3 1 | (-) 658 | 0.003516 |
| 7 3 1 1 | 1 1 2 1 | 4 1 | (-) 659 | -0.003928 |
| 7 3 1 1 | 2 1 2 1 | 5 1 | (-) 660 | -0.009829 |
| 7 3 1 1 | 3 2 1 1 | 3 2 | (-) 673 | 0.003445 |
| 7 3 1 1 | 3 2 2 1 | 6 2 | (-) 676 | 0.003445 |
| 7 3 1 1 | 2 2 1 2 | 2 4 | (-) 702 | -0.005398 |
| 7 3 1 1 | 2 2 2 2 | 5 4 | (-) 705 | 0.003097 |
| 5 3 3 1 | 1 1 1 1 | 8 1 | (-) 663 | -0.009829 |
| 5 3 3 1 | 4 1 1 1 | 11 1 | (-) 666 | -0.005997 |
| 5 3 3 1 | 5 1 1 1 | 12 1 | (-) 667 | 0.006042 |
| 5 3 3 1 | 6 1 1 2 | 13 3 | (-) 698 | -0.003709 |
| 3 3 5 1 | 1 1 1 2 | 14 3 | (-) 699 | -0.005398 |
| 7 4 1 2 | 3 1 1 1 | 3 5 | (-) 718 | -0.008285 |
| 7 1 1 3 | 1 2 2 1 | 4 7 | (+) 749 | -0.007581 |
| 7 1 1 3 | 1 4 1 1 | 1 9 | (+) 776 | 0.003485 |
| 7 1 1 3 | 3 5 2 1 | 6 10 | (-) 796 | 0.007608 |
| 5 1 3 3 | 5 2 1 1 | 12 7 | (+) 757 | -0.010272 |
| 5 1 3 3 | 4 3 1 1 | 11 8 | (+) 771 | 0.004565 |
| 5 1 3 3 | 1 4 1 1 | 8 9 | (+) 783 | 0.003849 |
| 5 1 3 3 | 1 4 1 1 | 8 9 | (-) 783 | -0.004682 |
| 3 1 5 3 | 1 1 1 1 | 14 6 | (-) 744 | 0.007608 |
| 3 1 5 3 | 2 4 1 1 | 15 9 | (+) 790 | -0.006086 |
| 5 7 3 5 | 2 3 1 1 | 9 13 | (+) 844 | -0.003291 |
| 5 7 3 5 | 6 3 1 1 | 13 13 | (-) 848 | 0.004715 |
| 6 4 3 1 | 1 1 1 2 | 6 2 | (+) 865 | -0.004336 |
| 4 3 5 2 | 1 2 1 1 | 9 4 | (+) 886 | -0.004336 |
| 8 2 1 3 | 1 1 2 1 | 2 5 | (+) 888 | -0.009083 |
| 8 2 1 3 | 1 2 1 1 | 1 6 | (+) 896 | -0.004100 |
| 7 2 2 3 | 1 1 1 1 | 3 5 | (+) 889 | 0.006220 |
| 4 2 5 3 | 1 1 1 1 | 9 5 | (+) 895 | -0.004383 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9646
Printed all single excitations greater than 0.199439
Printed all double excitations greater than 0.002993
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.8346 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1650 %
Double Excitation Contribution (+/-): 0.1610 % / 0.6740 %
||T1||/||T2|| : 10.8974
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 1 | 19 | | -0.432532 |
| 5 1 | 1 2 | 7 | | 0.694321 |
| 6 2 | 1 1 | 13 | | -0.377574 |
| 7 3 | 1 1 | 16 | | -0.377574 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 2 2 1 1 | 2 12 | (-) 255 | 0.022427 |
| 7 3 3 3 | 1 2 1 1 | 16 14 | (-) 315 | 0.022427 |
| 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | -0.019094 |
| 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | -0.019094 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9778
Printed all single excitations greater than 0.199163
Printed all double excitations greater than 0.018276
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.3742 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3337 %
Double Excitation Contribution (+/-): 0.1372 % / 0.5291 %
||T1||/||T2|| : 12.2095
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 13 | | 0.689865 |
| 7 3 | 1 1 | 16 | | -0.689865 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 5 1 2 1 | 11 11 | (+) 241 | 0.004761 |
| 5 2 1 2 | 6 1 2 1 | 12 11 | (-) 242 | 0.004349 |
| 5 2 1 2 | 1 2 1 1 | 1 12 | (-) 254 | 0.009386 |
| 5 2 1 2 | 2 2 1 1 | 2 12 | (-) 255 | -0.012790 |
| 5 2 1 2 | 3 2 1 1 | 3 12 | (-) 256 | 0.004818 |
| 5 2 1 2 | 4 2 1 1 | 4 12 | (-) 257 | 0.005913 |
| 6 2 2 2 | 1 1 1 1 | 13 11 | (+) 243 | 0.005217 |
| 6 2 2 2 | 2 1 1 1 | 14 11 | (+) 244 | -0.003640 |
| 6 2 2 2 | 1 2 1 1 | 13 12 | (+) 266 | -0.004054 |
| 6 2 2 2 | 1 2 1 1 | 13 12 | (-) 266 | 0.004435 |
| 6 2 2 2 | 2 2 1 1 | 14 12 | (+) 267 | -0.004481 |
| 6 2 2 2 | 2 2 1 1 | 14 12 | (-) 267 | 0.007163 |
| 7 2 3 2 | 1 1 1 1 | 16 11 | (+) 246 | -0.009467 |
| 7 2 3 2 | 1 1 1 1 | 16 11 | (-) 246 | 0.014834 |
| 7 2 3 2 | 2 1 1 1 | 17 11 | (+) 247 | -0.003348 |
| 7 2 3 2 | 2 1 1 1 | 17 11 | (-) 247 | 0.003749 |
| 7 2 3 2 | 3 2 1 1 | 18 12 | (-) 271 | -0.003325 |
| 1 2 5 2 | 1 1 1 1 | 19 11 | (+) 249 | 0.003652 |
| 1 2 5 2 | 1 1 1 1 | 19 11 | (-) 249 | -0.004808 |
| 1 2 5 2 | 3 1 1 1 | 21 11 | (-) 251 | -0.014828 |
| 1 2 5 2 | 5 1 1 1 | 23 11 | (-) 253 | -0.013694 |
| 1 2 5 2 | 1 2 1 1 | 19 12 | (-) 272 | 0.003556 |
| 1 2 5 2 | 2 2 1 1 | 20 12 | (-) 273 | -0.007039 |
| 1 2 5 2 | 3 2 1 1 | 21 12 | (-) 274 | -0.005662 |
| 1 2 5 2 | 4 2 1 1 | 22 12 | (-) 275 | -0.006524 |
| 1 2 5 2 | 5 2 1 1 | 23 12 | (-) 276 | 0.005331 |
| 5 3 1 3 | 2 2 1 1 | 2 14 | (+) 301 | -0.004761 |
| 5 3 1 3 | 3 2 1 1 | 3 14 | (-) 302 | -0.004349 |
| 5 3 1 3 | 4 2 1 1 | 4 14 | (+) 303 | 0.005217 |
| 5 3 1 3 | 5 2 1 1 | 5 14 | (+) 304 | 0.003640 |
| 5 3 1 3 | 1 2 2 1 | 7 14 | (+) 306 | 0.009467 |
| 5 3 1 3 | 1 2 2 1 | 7 14 | (-) 306 | -0.014834 |
| 5 3 1 3 | 2 2 2 1 | 8 14 | (+) 307 | 0.003348 |
| 5 3 1 3 | 2 2 2 1 | 8 14 | (-) 307 | -0.003749 |
| 5 3 1 3 | 4 2 2 1 | 10 14 | (+) 309 | -0.003652 |
| 5 3 1 3 | 4 2 2 1 | 10 14 | (-) 309 | 0.004808 |
| 5 3 1 3 | 6 2 2 1 | 12 14 | (+) 311 | -0.009346 |
| 5 3 1 3 | 6 2 2 1 | 12 14 | (-) 311 | 0.013694 |
| 6 3 2 3 | 1 2 1 1 | 13 14 | (-) 312 | -0.009386 |
| 6 3 2 3 | 2 2 1 1 | 14 14 | (-) 313 | 0.014828 |
| 7 3 3 3 | 2 1 1 1 | 17 13 | (-) 293 | -0.003550 |
| 7 3 3 3 | 1 2 1 1 | 16 14 | (-) 315 | 0.012790 |
| 7 3 3 3 | 2 2 1 1 | 17 14 | (-) 316 | -0.004818 |
| 7 3 3 3 | 3 2 1 1 | 18 14 | (-) 317 | -0.005913 |
| 5 5 1 5 | 4 1 1 1 | 4 15 | (+) 326 | 0.004054 |
| 5 5 1 5 | 4 1 1 1 | 4 15 | (-) 326 | -0.004435 |
| 5 5 1 5 | 5 1 1 1 | 5 15 | (+) 327 | 0.004481 |
| 5 5 1 5 | 5 1 1 1 | 5 15 | (-) 327 | -0.007163 |
| 5 5 1 5 | 3 1 2 1 | 9 15 | (+) 331 | -0.004350 |
| 5 5 1 5 | 3 1 2 1 | 9 15 | (-) 331 | 0.007039 |
| 5 5 1 5 | 4 1 2 1 | 10 15 | (+) 332 | 0.003651 |
| 5 5 1 5 | 4 1 2 1 | 10 15 | (-) 332 | 0.005662 |
| 5 5 1 5 | 5 1 2 1 | 11 15 | (-) 333 | 0.003325 |
| 5 5 1 5 | 6 1 2 1 | 12 15 | (-) 334 | -0.003556 |
| 5 5 1 5 | 6 2 1 1 | 6 16 | (-) 351 | 0.003550 |
| 5 5 1 5 | 3 3 1 1 | 3 17 | (-) 371 | 0.004433 |
| 5 5 1 5 | 5 3 1 1 | 5 17 | (-) 373 | -0.004433 |
| 5 5 1 5 | 1 4 1 1 | 1 18 | (-) 392 | 0.004626 |
| 5 5 1 5 | 3 4 1 1 | 3 18 | (-) 394 | -0.004626 |
| 6 5 2 5 | 1 1 1 1 | 13 15 | (-) 335 | 0.006524 |
| 6 5 2 5 | 2 1 1 1 | 14 15 | (-) 336 | -0.005331 |
| 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 461 | -0.005025 |
| 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 462 | 0.004416 |
| 6 2 1 1 | 3 1 1 1 | 3 1 | (-) 463 | 0.005050 |
| 6 2 1 1 | 1 1 2 1 | 4 1 | (-) 464 | -0.004191 |
| 6 2 1 1 | 2 2 2 1 | 5 2 | (-) 480 | -0.003733 |
| 6 2 1 1 | 1 2 1 2 | 1 4 | (-) 506 | 0.007592 |
| 6 2 1 1 | 3 2 2 2 | 6 4 | (-) 511 | 0.004647 |
| 5 2 2 1 | 1 1 1 1 | 7 1 | (-) 467 | 0.011891 |
| 5 2 2 1 | 4 1 1 1 | 10 1 | (-) 470 | -0.007802 |
| 5 2 2 1 | 5 1 1 1 | 11 1 | (-) 471 | -0.007141 |
| 5 2 2 1 | 6 1 1 1 | 12 1 | (-) 472 | 0.006971 |
| 5 2 2 1 | 4 1 1 2 | 10 3 | (+) 500 | 0.003795 |
| 5 2 2 1 | 5 1 1 2 | 11 3 | (+) 501 | -0.003458 |
| 8 2 3 1 | 1 1 1 2 | 13 3 | (-) 503 | -0.004070 |
| 2 2 5 1 | 1 1 1 2 | 14 3 | (-) 504 | 0.003922 |
| 6 1 1 2 | 3 1 1 1 | 3 5 | (-) 523 | -0.004752 |
| 6 1 1 2 | 1 3 2 1 | 4 7 | (-) 554 | -0.003304 |
| 6 1 1 2 | 3 4 1 1 | 3 8 | (+) 568 | 0.003356 |
| 5 1 2 2 | 3 4 1 1 | 9 8 | (-) 574 | -0.005197 |
| 5 1 2 2 | 4 4 1 1 | 10 8 | (+) 575 | 0.004399 |
| 5 1 2 2 | 4 4 1 1 | 10 8 | (-) 575 | -0.006324 |
| 5 1 2 2 | 2 5 1 1 | 8 9 | (-) 588 | -0.008909 |
| 5 1 2 2 | 3 5 1 1 | 9 9 | (-) 589 | 0.003528 |
| 8 1 3 2 | 1 2 1 1 | 13 6 | (-) 548 | 0.003789 |
| 8 1 3 2 | 1 3 1 1 | 13 7 | (+) 563 | 0.004173 |
| 2 1 5 2 | 1 2 1 1 | 14 6 | (+) 549 | -0.009302 |
| 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | 0.008787 |
| 2 1 5 2 | 2 2 1 1 | 15 6 | (+) 550 | -0.003946 |
| 2 1 5 2 | 2 2 1 1 | 15 6 | (-) 550 | -0.005589 |
| 5 6 2 5 | 2 3 1 1 | 8 13 | (+) 648 | -0.003359 |
| 8 6 3 5 | 1 1 1 1 | 13 11 | (-) 623 | 0.003671 |
| 8 6 3 5 | 1 3 1 1 | 13 13 | (-) 653 | 0.005272 |
| 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 656 | 0.005025 |
| 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 657 | -0.004416 |
| 7 3 1 1 | 3 1 1 1 | 3 1 | (-) 658 | -0.005050 |
| 7 3 1 1 | 1 1 2 1 | 4 1 | (-) 659 | 0.004191 |
| 7 3 1 1 | 2 1 2 1 | 5 1 | (-) 660 | 0.007802 |
| 7 3 1 1 | 3 2 2 1 | 6 2 | (-) 676 | -0.003733 |
| 7 3 1 1 | 2 2 1 2 | 2 4 | (-) 702 | 0.007592 |
| 7 3 1 1 | 3 2 2 2 | 6 4 | (-) 706 | -0.004647 |
| 5 3 3 1 | 1 1 1 1 | 8 1 | (-) 663 | 0.011891 |
| 5 3 3 1 | 4 1 1 1 | 11 1 | (-) 666 | 0.007141 |
| 5 3 3 1 | 5 1 1 1 | 12 1 | (-) 667 | -0.006971 |
| 5 3 3 1 | 3 1 1 2 | 10 3 | (+) 695 | -0.003795 |
| 5 3 3 1 | 4 1 1 2 | 11 3 | (+) 696 | 0.003458 |
| 5 3 3 1 | 6 1 1 2 | 13 3 | (-) 698 | 0.004070 |
| 3 3 5 1 | 2 1 1 2 | 15 3 | (-) 700 | -0.003922 |
| 7 4 1 2 | 3 1 1 1 | 3 5 | (-) 718 | 0.004752 |
| 7 1 1 3 | 3 2 2 1 | 6 7 | (-) 751 | -0.003789 |
| 7 1 1 3 | 2 3 1 1 | 2 8 | (-) 762 | 0.003304 |
| 7 1 1 3 | 1 4 1 1 | 1 9 | (+) 776 | -0.003356 |
| 7 1 1 3 | 2 4 1 1 | 2 9 | (-) 777 | 0.005197 |
| 7 1 1 3 | 3 5 2 1 | 6 10 | (-) 796 | -0.008909 |
| 8 1 2 3 | 1 5 1 1 | 7 10 | (-) 797 | 0.003528 |
| 5 1 3 3 | 4 1 1 1 | 11 6 | (-) 741 | 0.003671 |
| 5 1 3 3 | 5 2 1 1 | 12 7 | (+) 757 | 0.009302 |
| 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | -0.008787 |
| 5 1 3 3 | 6 2 1 1 | 13 7 | (+) 758 | 0.003946 |
| 5 1 3 3 | 6 2 1 1 | 13 7 | (-) 758 | 0.005589 |
| 5 1 3 3 | 4 3 1 1 | 11 8 | (+) 771 | -0.004173 |
| 5 1 3 3 | 1 4 1 1 | 8 9 | (+) 783 | -0.004399 |
| 5 1 3 3 | 1 4 1 1 | 8 9 | (-) 783 | 0.006324 |
| 5 7 3 5 | 2 3 1 1 | 9 13 | (+) 844 | 0.003359 |
| 5 7 3 5 | 6 3 1 1 | 13 13 | (-) 848 | -0.005272 |
| 6 4 3 1 | 1 1 1 2 | 6 2 | (+) 865 | 0.004733 |
| 6 4 3 1 | 1 1 1 2 | 6 2 | (-) 865 | 0.007156 |
| 6 4 3 1 | 2 1 1 2 | 7 2 | (-) 866 | 0.005199 |
| 7 3 2 2 | 1 1 1 1 | 3 3 | (-) 871 | 0.006491 |
| 4 3 5 2 | 1 2 1 1 | 9 4 | (+) 886 | -0.004733 |
| 4 3 5 2 | 1 2 1 1 | 9 4 | (-) 886 | -0.007156 |
| 8 2 1 3 | 1 1 1 1 | 1 5 | (-) 887 | -0.005199 |
| 8 2 1 3 | 1 1 2 1 | 2 5 | (+) 888 | -0.009346 |
| 8 2 1 3 | 1 2 1 1 | 1 6 | (+) 896 | 0.003651 |
| 6 2 3 3 | 1 1 1 1 | 6 5 | (-) 892 | -0.006491 |
| 4 2 5 3 | 1 1 1 1 | 9 5 | (+) 895 | -0.004350 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9785
Printed all single excitations greater than 0.199333
Printed all double excitations greater than 0.003265
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= 0.802408
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.774387 21.072151
2 0.802396 21.834314
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 -106.914229068517415
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.0722 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4403 %
Double Excitation Contribution (+/-): 0.1394 % / 0.4204 %
||T1||/||T2|| : 13.3288
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 1 | 19 | | -0.272718 |
| 5 1 | 1 2 | 7 | | 0.443601 |
| 6 2 | 1 1 | 13 | | 0.572140 |
| 7 3 | 1 1 | 16 | | 0.572140 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 5 1 2 2 | 11 6 | (-) 126 | 0.006053 |
| 5 1 1 1 | 6 1 2 2 | 12 6 | (-) 127 | 0.010147 |
| 5 1 1 1 | 2 2 2 2 | 8 7 | (-) 146 | 0.003931 |
| 7 1 3 1 | 1 1 1 2 | 16 6 | (-) 131 | -0.011174 |
| 7 1 3 1 | 3 1 1 2 | 18 6 | (-) 133 | -0.011174 |
| 7 1 3 1 | 2 2 1 2 | 17 7 | (-) 155 | -0.006400 |
| 1 1 5 1 | 2 1 1 2 | 20 6 | (-) 135 | -0.008540 |
| 1 1 5 1 | 3 1 1 2 | 21 6 | (-) 136 | 0.007628 |
| 1 1 5 1 | 4 1 1 2 | 22 6 | (+) 137 | -0.003833 |
| 5 2 1 2 | 5 1 2 1 | 11 11 | (+) 241 | 0.003199 |
| 5 2 1 2 | 5 1 2 1 | 11 11 | (-) 241 | -0.004008 |
| 5 2 1 2 | 3 2 1 1 | 3 12 | (-) 256 | 0.004903 |
| 5 2 1 2 | 4 2 1 1 | 4 12 | (-) 257 | 0.004435 |
| 6 2 2 2 | 1 1 1 1 | 13 11 | (+) 243 | 0.004336 |
| 6 2 2 2 | 1 2 1 1 | 13 12 | (-) 266 | 0.006460 |
| 6 2 2 2 | 2 2 1 1 | 14 12 | (+) 267 | -0.004256 |
| 6 2 2 2 | 2 2 1 1 | 14 12 | (-) 267 | 0.005667 |
| 7 2 3 2 | 1 1 1 1 | 16 11 | (+) 246 | -0.006487 |
| 7 2 3 2 | 1 1 1 1 | 16 11 | (-) 246 | 0.009151 |
| 1 2 5 2 | 1 1 1 1 | 19 11 | (+) 249 | 0.003463 |
| 1 2 5 2 | 1 1 1 1 | 19 11 | (-) 249 | -0.003681 |
| 1 2 5 2 | 3 1 1 1 | 21 11 | (-) 251 | -0.012095 |
| 1 2 5 2 | 5 1 1 1 | 23 11 | (-) 253 | -0.009744 |
| 1 2 5 2 | 1 2 1 1 | 19 12 | (-) 272 | 0.003053 |
| 1 2 5 2 | 4 2 1 1 | 22 12 | (-) 275 | -0.012958 |
| 1 2 5 2 | 5 2 1 1 | 23 12 | (-) 276 | 0.003113 |
| 5 3 1 3 | 2 2 1 1 | 2 14 | (+) 301 | 0.003199 |
| 5 3 1 3 | 2 2 1 1 | 2 14 | (-) 301 | -0.004008 |
| 5 3 1 3 | 4 2 1 1 | 4 14 | (+) 303 | -0.004336 |
| 5 3 1 3 | 1 2 2 1 | 7 14 | (+) 306 | -0.006487 |
| 5 3 1 3 | 1 2 2 1 | 7 14 | (-) 306 | 0.009151 |
| 5 3 1 3 | 4 2 2 1 | 10 14 | (+) 309 | 0.003463 |
| 5 3 1 3 | 4 2 2 1 | 10 14 | (-) 309 | -0.003681 |
| 5 3 1 3 | 6 2 2 1 | 12 14 | (+) 311 | 0.009081 |
| 5 3 1 3 | 6 2 2 1 | 12 14 | (-) 311 | -0.009744 |
| 6 3 2 3 | 1 2 1 1 | 13 14 | (+) 312 | -0.006219 |
| 6 3 2 3 | 2 2 1 1 | 14 14 | (-) 313 | -0.012095 |
| 7 3 3 3 | 2 2 1 1 | 17 14 | (-) 316 | 0.004903 |
| 7 3 3 3 | 3 2 1 1 | 18 14 | (-) 317 | 0.004435 |
| 5 5 1 5 | 4 1 1 1 | 4 15 | (-) 326 | 0.006460 |
| 5 5 1 5 | 5 1 1 1 | 5 15 | (+) 327 | -0.004256 |
| 5 5 1 5 | 5 1 1 1 | 5 15 | (-) 327 | 0.005667 |
| 5 5 1 5 | 3 1 2 1 | 9 15 | (+) 331 | 0.004383 |
| 5 5 1 5 | 4 1 2 1 | 10 15 | (+) 332 | 0.004100 |
| 5 5 1 5 | 6 1 2 1 | 12 15 | (-) 334 | 0.003053 |
| 5 5 1 5 | 3 3 1 1 | 3 17 | (-) 371 | 0.007099 |
| 5 5 1 5 | 5 3 1 1 | 5 17 | (-) 373 | 0.007099 |
| 5 5 1 5 | 1 3 2 1 | 7 17 | (-) 375 | 0.004646 |
| 5 5 1 5 | 2 3 2 1 | 8 17 | (-) 376 | -0.004019 |
| 5 5 1 5 | 1 4 1 1 | 1 18 | (-) 392 | 0.004080 |
| 5 5 1 5 | 2 4 1 1 | 2 18 | (-) 393 | 0.003667 |
| 5 5 1 5 | 3 4 1 1 | 3 18 | (-) 394 | 0.004080 |
| 5 5 1 5 | 4 4 1 1 | 4 18 | (-) 395 | -0.007799 |
| 6 5 2 5 | 1 1 1 1 | 13 15 | (-) 335 | -0.012958 |
| 6 5 2 5 | 2 1 1 1 | 14 15 | (-) 336 | 0.003113 |
| 7 5 3 5 | 3 3 1 1 | 18 17 | (-) 386 | 0.003783 |
| 1 5 5 5 | 4 2 1 1 | 22 16 | (-) 367 | -0.005824 |
| 1 5 5 5 | 5 3 1 1 | 23 17 | (-) 391 | 0.003667 |
| 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 461 | -0.004046 |
| 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 462 | 0.003621 |
| 6 2 1 1 | 3 1 1 1 | 3 1 | (-) 463 | 0.003515 |
| 6 2 1 1 | 1 1 2 1 | 4 1 | (-) 464 | -0.003928 |
| 6 2 1 1 | 2 2 2 1 | 5 2 | (-) 480 | -0.003445 |
| 6 2 1 1 | 1 2 1 2 | 1 4 | (-) 506 | 0.005397 |
| 6 2 1 1 | 1 2 2 2 | 4 4 | (-) 509 | -0.005397 |
| 6 2 1 1 | 2 2 2 2 | 5 4 | (-) 510 | 0.003098 |
| 5 2 2 1 | 1 1 1 1 | 7 1 | (-) 467 | 0.009827 |
| 5 2 2 1 | 4 1 1 1 | 10 1 | (-) 470 | -0.009827 |
| 5 2 2 1 | 5 1 1 1 | 11 1 | (-) 471 | -0.005996 |
| 5 2 2 1 | 6 1 1 1 | 12 1 | (-) 472 | 0.006041 |
| 5 2 2 1 | 2 2 1 1 | 8 2 | (-) 483 | 0.003445 |
| 8 2 3 1 | 1 1 1 2 | 13 3 | (-) 503 | -0.003709 |
| 6 1 1 2 | 3 1 1 1 | 3 5 | (-) 523 | -0.008286 |
| 6 1 1 2 | 3 2 2 1 | 6 6 | (+) 541 | -0.007585 |
| 6 1 1 2 | 3 4 1 1 | 3 8 | (+) 568 | 0.003485 |
| 5 1 2 2 | 4 4 1 1 | 10 8 | (+) 575 | 0.003848 |
| 5 1 2 2 | 4 4 1 1 | 10 8 | (-) 575 | -0.004681 |
| 5 1 2 2 | 2 5 1 1 | 8 9 | (-) 588 | -0.007607 |
| 8 1 3 2 | 1 3 1 1 | 13 7 | (+) 563 | 0.004565 |
| 2 1 5 2 | 1 2 1 1 | 14 6 | (+) 549 | -0.010272 |
| 6 6 1 5 | 2 2 1 1 | 2 12 | (-) 627 | 0.007607 |
| 5 6 2 5 | 2 3 1 1 | 8 13 | (+) 648 | -0.003291 |
| 8 6 3 5 | 1 1 1 1 | 13 11 | (+) 623 | 0.006085 |
| 8 6 3 5 | 1 3 1 1 | 13 13 | (-) 653 | 0.004715 |
| 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 656 | -0.004046 |
| 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 657 | 0.003621 |
| 7 3 1 1 | 3 1 1 1 | 3 1 | (-) 658 | 0.003515 |
| 7 3 1 1 | 1 1 2 1 | 4 1 | (-) 659 | -0.003928 |
| 7 3 1 1 | 2 1 2 1 | 5 1 | (-) 660 | -0.009827 |
| 7 3 1 1 | 3 2 1 1 | 3 2 | (-) 673 | 0.003445 |
| 7 3 1 1 | 3 2 2 1 | 6 2 | (-) 676 | 0.003445 |
| 7 3 1 1 | 2 2 1 2 | 2 4 | (-) 702 | -0.005397 |
| 7 3 1 1 | 2 2 2 2 | 5 4 | (-) 705 | 0.003098 |
| 5 3 3 1 | 1 1 1 1 | 8 1 | (-) 663 | -0.009827 |
| 5 3 3 1 | 4 1 1 1 | 11 1 | (-) 666 | -0.005996 |
| 5 3 3 1 | 5 1 1 1 | 12 1 | (-) 667 | 0.006041 |
| 5 3 3 1 | 6 1 1 2 | 13 3 | (-) 698 | -0.003709 |
| 3 3 5 1 | 1 1 1 2 | 14 3 | (-) 699 | -0.005397 |
| 7 4 1 2 | 3 1 1 1 | 3 5 | (-) 718 | -0.008286 |
| 7 1 1 3 | 1 2 2 1 | 4 7 | (+) 749 | -0.007585 |
| 7 1 1 3 | 1 4 1 1 | 1 9 | (+) 776 | 0.003485 |
| 7 1 1 3 | 3 5 2 1 | 6 10 | (-) 796 | 0.007607 |
| 5 1 3 3 | 5 2 1 1 | 12 7 | (+) 757 | -0.010272 |
| 5 1 3 3 | 4 3 1 1 | 11 8 | (+) 771 | 0.004565 |
| 5 1 3 3 | 1 4 1 1 | 8 9 | (+) 783 | 0.003848 |
| 5 1 3 3 | 1 4 1 1 | 8 9 | (-) 783 | -0.004681 |
| 3 1 5 3 | 1 1 1 1 | 14 6 | (-) 744 | 0.007607 |
| 3 1 5 3 | 2 4 1 1 | 15 9 | (+) 790 | -0.006085 |
| 5 7 3 5 | 2 3 1 1 | 9 13 | (+) 844 | -0.003291 |
| 5 7 3 5 | 6 3 1 1 | 13 13 | (-) 848 | 0.004715 |
| 6 4 3 1 | 1 1 1 2 | 6 2 | (+) 865 | -0.004336 |
| 4 3 5 2 | 1 2 1 1 | 9 4 | (+) 886 | -0.004336 |
| 8 2 1 3 | 1 1 2 1 | 2 5 | (+) 888 | -0.009081 |
| 8 2 1 3 | 1 2 1 1 | 1 6 | (+) 896 | -0.004100 |
| 7 2 2 3 | 1 1 1 1 | 3 5 | (+) 889 | 0.006219 |
| 4 2 5 3 | 1 1 1 1 | 9 5 | (+) 895 | -0.004383 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9646
Printed all single excitations greater than 0.199439
Printed all double excitations greater than 0.002993
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.8343 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1650 %
Double Excitation Contribution (+/-): 0.1610 % / 0.6740 %
||T1||/||T2|| : 10.8974
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 1 | 19 | | -0.432526 |
| 5 1 | 1 2 | 7 | | 0.694311 |
| 6 2 | 1 1 | 13 | | -0.377588 |
| 7 3 | 1 1 | 16 | | -0.377588 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 2 2 1 1 | 2 12 | (-) 255 | 0.022427 |
| 7 3 3 3 | 1 2 1 1 | 16 14 | (-) 315 | 0.022427 |
| 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | -0.019094 |
| 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | -0.019094 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9778
Printed all single excitations greater than 0.199163
Printed all double excitations greater than 0.018276
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.774387
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.774390 21.072229
Converged root to diff. -0.000003 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 1 -106.942235192296621
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.0722 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4409 %
Double Excitation Contribution (+/-): 0.1392 % / 0.4199 %
||T1||/||T2|| : 13.3366
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 1 | 19 | | -0.272700 |
| 5 1 | 1 2 | 7 | | 0.443625 |
| 6 2 | 1 1 | 13 | | 0.572140 |
| 7 3 | 1 1 | 16 | | 0.572140 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 5 1 2 2 | 11 6 | (-) 126 | 0.006046 |
| 5 1 1 1 | 6 1 2 2 | 12 6 | (-) 127 | 0.010138 |
| 5 1 1 1 | 2 2 2 2 | 8 7 | (-) 146 | 0.003930 |
| 7 1 3 1 | 1 1 1 2 | 16 6 | (-) 131 | -0.011164 |
| 7 1 3 1 | 3 1 1 2 | 18 6 | (-) 133 | -0.011164 |
| 7 1 3 1 | 2 2 1 2 | 17 7 | (-) 155 | -0.006399 |
| 1 1 5 1 | 2 1 1 2 | 20 6 | (-) 135 | -0.008531 |
| 1 1 5 1 | 3 1 1 2 | 21 6 | (-) 136 | 0.007627 |
| 1 1 5 1 | 4 1 1 2 | 22 6 | (+) 137 | -0.003832 |
| 5 2 1 2 | 5 1 2 1 | 11 11 | (+) 241 | 0.003195 |
| 5 2 1 2 | 5 1 2 1 | 11 11 | (-) 241 | -0.004004 |
| 5 2 1 2 | 3 2 1 1 | 3 12 | (-) 256 | 0.004900 |
| 5 2 1 2 | 4 2 1 1 | 4 12 | (-) 257 | 0.004434 |
| 6 2 2 2 | 1 1 1 1 | 13 11 | (+) 243 | 0.004334 |
| 6 2 2 2 | 1 2 1 1 | 13 12 | (-) 266 | 0.006455 |
| 6 2 2 2 | 2 2 1 1 | 14 12 | (+) 267 | -0.004254 |
| 6 2 2 2 | 2 2 1 1 | 14 12 | (-) 267 | 0.005665 |
| 7 2 3 2 | 1 1 1 1 | 16 11 | (+) 246 | -0.006481 |
| 7 2 3 2 | 1 1 1 1 | 16 11 | (-) 246 | 0.009137 |
| 1 2 5 2 | 1 1 1 1 | 19 11 | (+) 249 | 0.003463 |
| 1 2 5 2 | 1 1 1 1 | 19 11 | (-) 249 | -0.003681 |
| 1 2 5 2 | 3 1 1 1 | 21 11 | (-) 251 | -0.012085 |
| 1 2 5 2 | 5 1 1 1 | 23 11 | (-) 253 | -0.009734 |
| 1 2 5 2 | 1 2 1 1 | 19 12 | (-) 272 | 0.003052 |
| 1 2 5 2 | 4 2 1 1 | 22 12 | (-) 275 | -0.012951 |
| 1 2 5 2 | 5 2 1 1 | 23 12 | (-) 276 | 0.003113 |
| 5 3 1 3 | 2 2 1 1 | 2 14 | (+) 301 | 0.003195 |
| 5 3 1 3 | 2 2 1 1 | 2 14 | (-) 301 | -0.004004 |
| 5 3 1 3 | 4 2 1 1 | 4 14 | (+) 303 | -0.004334 |
| 5 3 1 3 | 1 2 2 1 | 7 14 | (+) 306 | -0.006481 |
| 5 3 1 3 | 1 2 2 1 | 7 14 | (-) 306 | 0.009137 |
| 5 3 1 3 | 4 2 2 1 | 10 14 | (+) 309 | 0.003463 |
| 5 3 1 3 | 4 2 2 1 | 10 14 | (-) 309 | -0.003681 |
| 5 3 1 3 | 6 2 2 1 | 12 14 | (+) 311 | 0.009072 |
| 5 3 1 3 | 6 2 2 1 | 12 14 | (-) 311 | -0.009734 |
| 6 3 2 3 | 1 2 1 1 | 13 14 | (+) 312 | -0.006218 |
| 6 3 2 3 | 2 2 1 1 | 14 14 | (-) 313 | -0.012085 |
| 7 3 3 3 | 2 2 1 1 | 17 14 | (-) 316 | 0.004900 |
| 7 3 3 3 | 3 2 1 1 | 18 14 | (-) 317 | 0.004434 |
| 5 5 1 5 | 4 1 1 1 | 4 15 | (-) 326 | 0.006455 |
| 5 5 1 5 | 5 1 1 1 | 5 15 | (+) 327 | -0.004254 |
| 5 5 1 5 | 5 1 1 1 | 5 15 | (-) 327 | 0.005665 |
| 5 5 1 5 | 3 1 2 1 | 9 15 | (+) 331 | 0.004378 |
| 5 5 1 5 | 4 1 2 1 | 10 15 | (+) 332 | 0.004099 |
| 5 5 1 5 | 6 1 2 1 | 12 15 | (-) 334 | 0.003052 |
| 5 5 1 5 | 3 3 1 1 | 3 17 | (-) 371 | 0.007096 |
| 5 5 1 5 | 5 3 1 1 | 5 17 | (-) 373 | 0.007096 |
| 5 5 1 5 | 1 3 2 1 | 7 17 | (-) 375 | 0.004644 |
| 5 5 1 5 | 2 3 2 1 | 8 17 | (-) 376 | -0.004020 |
| 5 5 1 5 | 1 4 1 1 | 1 18 | (-) 392 | 0.004080 |
| 5 5 1 5 | 2 4 1 1 | 2 18 | (-) 393 | 0.003667 |
| 5 5 1 5 | 3 4 1 1 | 3 18 | (-) 394 | 0.004080 |
| 5 5 1 5 | 4 4 1 1 | 4 18 | (-) 395 | -0.007792 |
| 6 5 2 5 | 1 1 1 1 | 13 15 | (-) 335 | -0.012951 |
| 6 5 2 5 | 2 1 1 1 | 14 15 | (-) 336 | 0.003113 |
| 7 5 3 5 | 3 3 1 1 | 18 17 | (-) 386 | 0.003781 |
| 1 5 5 5 | 4 2 1 1 | 22 16 | (-) 367 | -0.005823 |
| 1 5 5 5 | 5 3 1 1 | 23 17 | (-) 391 | 0.003667 |
| 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 461 | -0.004043 |
| 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 462 | 0.003620 |
| 6 2 1 1 | 3 1 1 1 | 3 1 | (-) 463 | 0.003512 |
| 6 2 1 1 | 1 1 2 1 | 4 1 | (-) 464 | -0.003927 |
| 6 2 1 1 | 2 2 2 1 | 5 2 | (-) 480 | -0.003444 |
| 6 2 1 1 | 1 2 1 2 | 1 4 | (-) 506 | 0.005396 |
| 6 2 1 1 | 1 2 2 2 | 4 4 | (-) 509 | -0.005396 |
| 6 2 1 1 | 2 2 2 2 | 5 4 | (-) 510 | 0.003092 |
| 5 2 2 1 | 1 1 1 1 | 7 1 | (-) 467 | 0.009825 |
| 5 2 2 1 | 4 1 1 1 | 10 1 | (-) 470 | -0.009825 |
| 5 2 2 1 | 5 1 1 1 | 11 1 | (-) 471 | -0.005993 |
| 5 2 2 1 | 6 1 1 1 | 12 1 | (-) 472 | 0.006039 |
| 5 2 2 1 | 2 2 1 1 | 8 2 | (-) 483 | 0.003444 |
| 8 2 3 1 | 1 1 1 2 | 13 3 | (-) 503 | -0.003709 |
| 6 1 1 2 | 3 1 1 1 | 3 5 | (-) 523 | -0.008281 |
| 6 1 1 2 | 3 2 2 1 | 6 6 | (+) 541 | -0.007575 |
| 6 1 1 2 | 3 4 1 1 | 3 8 | (+) 568 | 0.003484 |
| 5 1 2 2 | 4 4 1 1 | 10 8 | (+) 575 | 0.003847 |
| 5 1 2 2 | 4 4 1 1 | 10 8 | (-) 575 | -0.004680 |
| 5 1 2 2 | 2 5 1 1 | 8 9 | (-) 588 | -0.007606 |
| 8 1 3 2 | 1 3 1 1 | 13 7 | (+) 563 | 0.004566 |
| 2 1 5 2 | 1 2 1 1 | 14 6 | (+) 549 | -0.010257 |
| 6 6 1 5 | 2 2 1 1 | 2 12 | (-) 627 | 0.007606 |
| 5 6 2 5 | 2 3 1 1 | 8 13 | (+) 648 | -0.003291 |
| 8 6 3 5 | 1 1 1 1 | 13 11 | (+) 623 | 0.006084 |
| 8 6 3 5 | 1 3 1 1 | 13 13 | (-) 653 | 0.004714 |
| 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 656 | -0.004043 |
| 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 657 | 0.003620 |
| 7 3 1 1 | 3 1 1 1 | 3 1 | (-) 658 | 0.003512 |
| 7 3 1 1 | 1 1 2 1 | 4 1 | (-) 659 | -0.003927 |
| 7 3 1 1 | 2 1 2 1 | 5 1 | (-) 660 | -0.009825 |
| 7 3 1 1 | 3 2 1 1 | 3 2 | (-) 673 | 0.003444 |
| 7 3 1 1 | 3 2 2 1 | 6 2 | (-) 676 | 0.003444 |
| 7 3 1 1 | 2 2 1 2 | 2 4 | (-) 702 | -0.005396 |
| 7 3 1 1 | 2 2 2 2 | 5 4 | (-) 705 | 0.003092 |
| 5 3 3 1 | 1 1 1 1 | 8 1 | (-) 663 | -0.009825 |
| 5 3 3 1 | 4 1 1 1 | 11 1 | (-) 666 | -0.005993 |
| 5 3 3 1 | 5 1 1 1 | 12 1 | (-) 667 | 0.006039 |
| 5 3 3 1 | 6 1 1 2 | 13 3 | (-) 698 | -0.003709 |
| 3 3 5 1 | 1 1 1 2 | 14 3 | (-) 699 | -0.005396 |
| 7 4 1 2 | 3 1 1 1 | 3 5 | (-) 718 | -0.008281 |
| 7 1 1 3 | 1 2 2 1 | 4 7 | (+) 749 | -0.007575 |
| 7 1 1 3 | 1 4 1 1 | 1 9 | (+) 776 | 0.003484 |
| 7 1 1 3 | 3 5 2 1 | 6 10 | (-) 796 | 0.007606 |
| 5 1 3 3 | 5 2 1 1 | 12 7 | (+) 757 | -0.010257 |
| 5 1 3 3 | 4 3 1 1 | 11 8 | (+) 771 | 0.004566 |
| 5 1 3 3 | 1 4 1 1 | 8 9 | (+) 783 | 0.003847 |
| 5 1 3 3 | 1 4 1 1 | 8 9 | (-) 783 | -0.004680 |
| 3 1 5 3 | 1 1 1 1 | 14 6 | (-) 744 | 0.007606 |
| 3 1 5 3 | 2 4 1 1 | 15 9 | (+) 790 | -0.006084 |
| 5 7 3 5 | 2 3 1 1 | 9 13 | (+) 844 | -0.003291 |
| 5 7 3 5 | 6 3 1 1 | 13 13 | (-) 848 | 0.004714 |
| 6 4 3 1 | 1 1 1 2 | 6 2 | (+) 865 | -0.004334 |
| 4 3 5 2 | 1 2 1 1 | 9 4 | (+) 886 | -0.004334 |
| 8 2 1 3 | 1 1 2 1 | 2 5 | (+) 888 | -0.009072 |
| 8 2 1 3 | 1 2 1 1 | 1 6 | (+) 896 | -0.004099 |
| 7 2 2 3 | 1 1 1 1 | 3 5 | (+) 889 | 0.006218 |
| 4 2 5 3 | 1 1 1 1 | 9 5 | (+) 895 | -0.004378 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9646
Printed all single excitations greater than 0.199440
Printed all double excitations greater than 0.002991
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 836
Converging for 3 roots.
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 6
MULTIPLICITY 1
CC3 excitation energies with Omega= 1.140991
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6387001748 17.3799158510
2 0.8932312450 24.3060585964
3 1.1389978869 30.9937091154
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -107.077925205535507
@@ 6 2 -106.823394135306316
@@ 6 3 -106.577627493397770
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.3799 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3220 %
Double Excitation Contribution : 4.6780 %
||T1||/||T2|| : 4.5140
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 2 | 4 | | 0.964973 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.108535 |
| 1 1 5 2 | 1 4 1 1 | 19 8 | 180 | -0.050487 |
| 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.071940 |
| 5 4 1 3 | 6 1 2 1 | 12 10 | 219 | -0.044113 |
| 5 6 1 5 | 5 2 1 1 | 5 12 | 258 | -0.056652 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9777
Printed all single excitations greater than 0.195266
Printed all double excitations greater than 0.043257
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.3061 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5621 %
Double Excitation Contribution : 4.4379 %
||T1||/||T2|| : 4.6404
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 1 | 14 | | 0.974059 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 5 4 2 1 | 11 8 | 172 | -0.042944 |
| 6 1 2 2 | 2 5 1 1 | 14 9 | 198 | 0.070756 |
| 1 1 5 2 | 3 3 1 1 | 21 7 | 159 | 0.068075 |
| 5 4 1 3 | 4 1 1 1 | 4 10 | 211 | -0.043907 |
| 5 6 1 5 | 5 2 1 1 | 5 12 | 258 | 0.058344 |
| 1 6 5 5 | 2 1 1 1 | 20 11 | 250 | -0.069590 |
| 5 5 2 5 | 6 4 1 1 | 12 18 | 566 | -0.055966 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9867
Printed all single excitations greater than 0.195512
Printed all double excitations greater than 0.042133
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 30.9937 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2948 %
Double Excitation Contribution : 5.7052 %
||T1||/||T2|| : 4.0655
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 7 | | 0.966659 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 2 2 1 2 | 20 4 | 89 | 0.067363 |
| 6 1 1 1 | 3 4 2 2 | 6 9 | 425 | -0.081054 |
| 5 1 2 1 | 5 4 1 2 | 11 9 | 430 | 0.060316 |
| 8 1 3 1 | 1 4 1 2 | 13 9 | 432 | 0.052604 |
| 2 1 5 1 | 2 5 1 1 | 15 5 | 374 | 0.065512 |
| 2 1 5 1 | 2 4 1 2 | 15 9 | 434 | 0.098504 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9828
Printed all single excitations greater than 0.194211
Printed all double excitations greater than 0.047771
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= 1.138998
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.638699 17.379882
2 0.893231 24.306047
3 1.138998 30.993716
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 -106.577627244981073
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.3799 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3220 %
Double Excitation Contribution : 4.6780 %
||T1||/||T2|| : 4.5140
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 2 | 4 | | 0.964973 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.108535 |
| 1 1 5 2 | 1 4 1 1 | 19 8 | 180 | -0.050487 |
| 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.071940 |
| 5 4 1 3 | 6 1 2 1 | 12 10 | 219 | -0.044113 |
| 5 6 1 5 | 5 2 1 1 | 5 12 | 258 | -0.056652 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9777
Printed all single excitations greater than 0.195266
Printed all double excitations greater than 0.043257
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.3060 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5621 %
Double Excitation Contribution : 4.4379 %
||T1||/||T2|| : 4.6404
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 1 | 14 | | 0.974059 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 5 4 2 1 | 11 8 | 172 | -0.042944 |
| 6 1 2 2 | 2 5 1 1 | 14 9 | 198 | 0.070756 |
| 1 1 5 2 | 3 3 1 1 | 21 7 | 159 | 0.068075 |
| 5 4 1 3 | 4 1 1 1 | 4 10 | 211 | -0.043907 |
| 5 6 1 5 | 5 2 1 1 | 5 12 | 258 | 0.058344 |
| 1 6 5 5 | 2 1 1 1 | 20 11 | 250 | -0.069590 |
| 5 5 2 5 | 6 4 1 1 | 12 18 | 566 | -0.055966 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9867
Printed all single excitations greater than 0.195512
Printed all double excitations greater than 0.042133
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 30.9937 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2948 %
Double Excitation Contribution : 5.7052 %
||T1||/||T2|| : 4.0655
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 7 | | 0.966659 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 2 2 1 2 | 20 4 | 89 | 0.067363 |
| 6 1 1 1 | 3 4 2 2 | 6 9 | 425 | -0.081054 |
| 5 1 2 1 | 5 4 1 2 | 11 9 | 430 | 0.060316 |
| 8 1 3 1 | 1 4 1 2 | 13 9 | 432 | 0.052604 |
| 2 1 5 1 | 2 5 1 1 | 15 5 | 374 | 0.065512 |
| 2 1 5 1 | 2 4 1 2 | 15 9 | 434 | 0.098504 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9828
Printed all single excitations greater than 0.194211
Printed all double excitations greater than 0.047771
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= 0.893231
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.638628 17.377953
2 0.893234 24.306135
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 -106.823391325199466
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.3780 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3667 %
Double Excitation Contribution : 4.6333 %
||T1||/||T2|| : 4.5369
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 2 | 4 | | 0.965207 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.107811 |
| 1 1 5 2 | 1 4 1 1 | 19 8 | 180 | -0.050379 |
| 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.071388 |
| 5 4 1 3 | 6 1 2 1 | 12 10 | 219 | -0.044010 |
| 5 6 1 5 | 5 2 1 1 | 5 12 | 258 | -0.056385 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9778
Printed all single excitations greater than 0.195312
Printed all double excitations greater than 0.043050
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.3061 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6017 %
Double Excitation Contribution : 4.3983 %
||T1||/||T2|| : 4.6622
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 1 | 14 | | 0.974270 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 5 4 2 1 | 11 8 | 172 | -0.042850 |
| 6 1 2 2 | 2 5 1 1 | 14 9 | 198 | 0.070244 |
| 1 1 5 2 | 3 3 1 1 | 21 7 | 159 | 0.067627 |
| 5 4 1 3 | 4 1 1 1 | 4 10 | 211 | -0.043798 |
| 5 6 1 5 | 5 2 1 1 | 5 12 | 258 | 0.057966 |
| 1 6 5 5 | 2 1 1 1 | 20 11 | 250 | -0.069223 |
| 5 5 2 5 | 6 4 1 1 | 12 18 | 566 | -0.055636 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9868
Printed all single excitations greater than 0.195552
Printed all double excitations greater than 0.041944
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.638628
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.638574 17.376476
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 -107.078051600300896
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 : 95.4067 %
Double Excitation Contribution : 4.5933 %
||T1||/||T2|| : 4.5575
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 2 | 4 | | 0.965415 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.107164 |
| 1 1 5 2 | 1 4 1 1 | 19 8 | 180 | -0.050273 |
| 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.070904 |
| 5 4 1 3 | 6 1 2 1 | 12 10 | 219 | -0.043911 |
| 5 6 1 5 | 5 2 1 1 | 5 12 | 258 | -0.056147 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9778
Printed all single excitations greater than 0.195353
Printed all double excitations greater than 0.042864
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 1657
Converging for 3 roots.
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 6
MULTIPLICITY 3
CC3 excitation energies with Omega= 1.127074
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5759760546 15.6731057163
2 0.8798173529 23.9410480235
3 1.1257344399 30.6327923637
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -107.140649325762269
@@ 6 2 -106.836808027450047
@@ 6 3 -106.590890940375232
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.6731 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9984 %
Double Excitation Contribution (+/-): 0.2006 % / 0.8010 %
||T1||/||T2|| : 9.9419
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 2 | 4 | | 0.977726 |
+-----------------------------------------------------------------------------+
| 1 1 5 2 | 1 4 1 1 | 19 8 | (-) 180 | -0.020629 |
| 1 1 5 2 | 4 5 1 1 | 22 9 | (-) 206 | 0.038072 |
| 5 4 1 3 | 6 1 2 1 | 12 10 | (-) 219 | -0.023381 |
| 5 6 1 5 | 5 2 1 1 | 5 12 | (-) 258 | -0.026105 |
| 7 1 2 3 | 2 4 1 1 | 4 9 | (+) 780 | -0.021053 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9795
Printed all single excitations greater than 0.198996
Printed all double excitations greater than 0.020016
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.9410 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8633 %
Double Excitation Contribution (+/-): 0.1720 % / 0.9648 %
||T1||/||T2|| : 9.3259
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 1 | 14 | | 0.986981 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 5 4 2 1 | 11 8 | (-) 172 | -0.021567 |
| 6 1 2 2 | 2 5 1 1 | 14 9 | (-) 198 | 0.035358 |
| 1 1 5 2 | 3 3 1 1 | 21 7 | (-) 159 | 0.035569 |
| 5 4 1 3 | 4 1 1 1 | 4 10 | (-) 211 | -0.021830 |
| 5 5 2 5 | 6 4 1 1 | 12 18 | (-) 566 | 0.032121 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9893
Printed all single excitations greater than 0.198860
Printed all double excitations greater than 0.021323
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 30.6328 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3954 %
Double Excitation Contribution (+/-): 0.2891 % / 1.3155 %
||T1||/||T2|| : 7.8309
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 7 | | 0.983375 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 2 2 1 2 | 20 4 | (-) 89 | -0.028940 |
| 6 1 1 1 | 3 4 2 2 | 6 9 | (+) 425 | -0.025484 |
| 6 1 1 1 | 3 4 2 2 | 6 9 | (-) 425 | 0.042558 |
| 5 1 2 1 | 5 4 1 2 | 11 9 | (-) 430 | -0.032061 |
| 8 1 3 1 | 1 4 1 2 | 13 9 | (-) 432 | -0.026787 |
| 2 1 5 1 | 2 5 1 1 | 15 5 | (-) 374 | 0.038106 |
| 2 1 5 1 | 2 4 1 2 | 15 9 | (-) 434 | -0.035714 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9873
Printed all single excitations greater than 0.198389
Printed all double excitations greater than 0.025334
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= 1.125734
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.575975 15.673069
2 0.879816 23.941019
3 1.125733 30.632752
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 -106.590892419777447
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.6731 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9984 %
Double Excitation Contribution (+/-): 0.2006 % / 0.8010 %
||T1||/||T2|| : 9.9419
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 2 | 4 | | 0.977726 |
+-----------------------------------------------------------------------------+
| 1 1 5 2 | 1 4 1 1 | 19 8 | (-) 180 | -0.020629 |
| 1 1 5 2 | 4 5 1 1 | 22 9 | (-) 206 | 0.038072 |
| 5 4 1 3 | 6 1 2 1 | 12 10 | (-) 219 | -0.023381 |
| 5 6 1 5 | 5 2 1 1 | 5 12 | (-) 258 | -0.026105 |
| 7 1 2 3 | 2 4 1 1 | 4 9 | (+) 780 | -0.021053 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9795
Printed all single excitations greater than 0.198996
Printed all double excitations greater than 0.020016
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.9410 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8633 %
Double Excitation Contribution (+/-): 0.1720 % / 0.9648 %
||T1||/||T2|| : 9.3259
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 1 | 14 | | 0.986981 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 5 4 2 1 | 11 8 | (-) 172 | -0.021567 |
| 6 1 2 2 | 2 5 1 1 | 14 9 | (-) 198 | 0.035358 |
| 1 1 5 2 | 3 3 1 1 | 21 7 | (-) 159 | 0.035569 |
| 5 4 1 3 | 4 1 1 1 | 4 10 | (-) 211 | -0.021830 |
| 5 5 2 5 | 6 4 1 1 | 12 18 | (-) 566 | 0.032121 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9893
Printed all single excitations greater than 0.198860
Printed all double excitations greater than 0.021323
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 30.6328 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3954 %
Double Excitation Contribution (+/-): 0.2891 % / 1.3155 %
||T1||/||T2|| : 7.8309
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 7 | | 0.983375 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 2 2 1 2 | 20 4 | (-) 89 | -0.028940 |
| 6 1 1 1 | 3 4 2 2 | 6 9 | (+) 425 | -0.025484 |
| 6 1 1 1 | 3 4 2 2 | 6 9 | (-) 425 | 0.042558 |
| 5 1 2 1 | 5 4 1 2 | 11 9 | (-) 430 | -0.032061 |
| 8 1 3 1 | 1 4 1 2 | 13 9 | (-) 432 | -0.026787 |
| 2 1 5 1 | 2 5 1 1 | 15 5 | (-) 374 | 0.038106 |
| 2 1 5 1 | 2 4 1 2 | 15 9 | (-) 434 | -0.035714 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9873
Printed all single excitations greater than 0.198389
Printed all double excitations greater than 0.025334
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= 0.879816
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.575936 15.672029
2 0.879814 23.940959
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 -106.836811302923365
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.6720 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0069 %
Double Excitation Contribution (+/-): 0.1988 % / 0.7943 %
||T1||/||T2|| : 9.9846
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 2 | 4 | | 0.977787 |
+-----------------------------------------------------------------------------+
| 1 1 5 2 | 1 4 1 1 | 19 8 | (-) 180 | -0.020591 |
| 1 1 5 2 | 4 5 1 1 | 22 9 | (-) 206 | 0.037823 |
| 5 4 1 3 | 6 1 2 1 | 12 10 | (-) 219 | -0.023332 |
| 5 6 1 5 | 5 2 1 1 | 5 12 | (-) 258 | -0.025975 |
| 7 1 2 3 | 2 4 1 1 | 4 9 | (+) 780 | -0.020896 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9796
Printed all single excitations greater than 0.199004
Printed all double excitations greater than 0.019931
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.9410 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8728 %
Double Excitation Contribution (+/-): 0.1704 % / 0.9569 %
||T1||/||T2|| : 9.3655
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 1 | 14 | | 0.987038 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 5 4 2 1 | 11 8 | (-) 172 | -0.021527 |
| 6 1 2 2 | 2 5 1 1 | 14 9 | (-) 198 | 0.035124 |
| 1 1 5 2 | 3 3 1 1 | 21 7 | (-) 159 | 0.035356 |
| 5 4 1 3 | 4 1 1 1 | 4 10 | (-) 211 | -0.021782 |
| 5 5 2 5 | 6 4 1 1 | 12 18 | (-) 566 | 0.031975 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9893
Printed all single excitations greater than 0.198870
Printed all double excitations greater than 0.021234
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.575936
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.575907 15.671224
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 -107.140718474632834
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.6712 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0159 %
Double Excitation Contribution (+/-): 0.1970 % / 0.7871 %
||T1||/||T2|| : 10.0309
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 2 | 4 | | 0.977854 |
+-----------------------------------------------------------------------------+
| 1 1 5 2 | 1 4 1 1 | 19 8 | (-) 180 | -0.020549 |
| 1 1 5 2 | 4 5 1 1 | 22 9 | (-) 206 | 0.037548 |
| 5 4 1 3 | 6 1 2 1 | 12 10 | (-) 219 | -0.023273 |
| 5 6 1 5 | 5 2 1 1 | 5 12 | (-) 258 | -0.025847 |
| 7 1 2 3 | 2 4 1 1 | 4 9 | (+) 780 | -0.020724 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9796
Printed all single excitations greater than 0.199013
Printed all double excitations greater than 0.019840
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 836
Converging for 3 roots.
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 7
MULTIPLICITY 1
CC3 excitation energies with Omega= 1.140991
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6387001748 17.3799158510
2 0.8932312450 24.3060585964
3 1.1389978869 30.9937091154
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -107.077925205535493
@@ 7 2 -106.823394135306302
@@ 7 3 -106.577627493397756
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.3799 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3220 %
Double Excitation Contribution : 4.6780 %
||T1||/||T2|| : 4.5140
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 2 | 4 | | 0.964973 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.071940 |
| 5 1 1 3 | 6 5 2 1 | 12 10 | 219 | -0.050487 |
| 1 1 5 3 | 1 3 1 1 | 19 8 | 180 | -0.044113 |
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.108535 |
| 5 7 1 5 | 5 2 1 1 | 5 12 | 258 | -0.056652 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9777
Printed all single excitations greater than 0.195266
Printed all double excitations greater than 0.043257
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.3061 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5621 %
Double Excitation Contribution : 4.4379 %
||T1||/||T2|| : 4.6404
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 1 | 14 | | 0.974059 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 5 3 2 1 | 11 8 | 172 | -0.043907 |
| 5 1 1 3 | 4 5 1 1 | 4 10 | 211 | -0.042944 |
| 6 1 2 3 | 2 4 1 1 | 14 9 | 198 | 0.068075 |
| 1 1 5 3 | 3 2 1 1 | 21 7 | 159 | 0.070756 |
| 5 7 1 5 | 5 2 1 1 | 5 12 | 258 | 0.058344 |
| 1 7 5 5 | 2 1 1 1 | 20 11 | 250 | -0.069590 |
| 5 5 3 5 | 5 4 1 1 | 12 18 | 671 | -0.055966 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9867
Printed all single excitations greater than 0.195512
Printed all double excitations greater than 0.042133
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 30.9937 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2948 %
Double Excitation Contribution : 5.7052 %
||T1||/||T2|| : 4.0655
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 8 | | 0.966659 |
+-----------------------------------------------------------------------------+
| 1 3 5 1 | 2 2 1 2 | 20 4 | 89 | 0.067363 |
| 5 1 3 1 | 4 5 1 2 | 11 10 | 550 | -0.081054 |
| 3 1 5 1 | 2 5 1 1 | 15 5 | 479 | 0.065512 |
| 7 2 1 2 | 1 1 1 1 | 1 11 | 555 | 0.052604 |
| 7 2 1 2 | 3 1 1 1 | 3 11 | 557 | 0.060316 |
| 7 2 1 2 | 2 1 2 1 | 5 11 | 559 | 0.098504 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9828
Printed all single excitations greater than 0.194211
Printed all double excitations greater than 0.047771
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= 1.138998
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.638699 17.379882
2 0.893231 24.306047
3 1.138998 30.993716
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 -106.577627244981059
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.3799 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3220 %
Double Excitation Contribution : 4.6780 %
||T1||/||T2|| : 4.5140
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 2 | 4 | | 0.964973 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.071940 |
| 5 1 1 3 | 6 5 2 1 | 12 10 | 219 | -0.050487 |
| 1 1 5 3 | 1 3 1 1 | 19 8 | 180 | -0.044113 |
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.108535 |
| 5 7 1 5 | 5 2 1 1 | 5 12 | 258 | -0.056652 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9777
Printed all single excitations greater than 0.195266
Printed all double excitations greater than 0.043257
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.3060 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5621 %
Double Excitation Contribution : 4.4379 %
||T1||/||T2|| : 4.6404
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 1 | 14 | | 0.974059 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 5 3 2 1 | 11 8 | 172 | -0.043907 |
| 5 1 1 3 | 4 5 1 1 | 4 10 | 211 | -0.042944 |
| 6 1 2 3 | 2 4 1 1 | 14 9 | 198 | 0.068075 |
| 1 1 5 3 | 3 2 1 1 | 21 7 | 159 | 0.070756 |
| 5 7 1 5 | 5 2 1 1 | 5 12 | 258 | 0.058344 |
| 1 7 5 5 | 2 1 1 1 | 20 11 | 250 | -0.069590 |
| 5 5 3 5 | 5 4 1 1 | 12 18 | 671 | -0.055966 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9867
Printed all single excitations greater than 0.195512
Printed all double excitations greater than 0.042133
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 30.9937 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2948 %
Double Excitation Contribution : 5.7052 %
||T1||/||T2|| : 4.0655
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 8 | | 0.966659 |
+-----------------------------------------------------------------------------+
| 1 3 5 1 | 2 2 1 2 | 20 4 | 89 | 0.067363 |
| 5 1 3 1 | 4 5 1 2 | 11 10 | 550 | -0.081054 |
| 3 1 5 1 | 2 5 1 1 | 15 5 | 479 | 0.065512 |
| 7 2 1 2 | 1 1 1 1 | 1 11 | 555 | 0.052604 |
| 7 2 1 2 | 3 1 1 1 | 3 11 | 557 | 0.060316 |
| 7 2 1 2 | 2 1 2 1 | 5 11 | 559 | 0.098504 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9828
Printed all single excitations greater than 0.194211
Printed all double excitations greater than 0.047771
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= 0.893231
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.638628 17.377953
2 0.893234 24.306135
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 -106.823391325199452
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.3780 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3667 %
Double Excitation Contribution : 4.6333 %
||T1||/||T2|| : 4.5369
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 2 | 4 | | 0.965207 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.071388 |
| 5 1 1 3 | 6 5 2 1 | 12 10 | 219 | -0.050379 |
| 1 1 5 3 | 1 3 1 1 | 19 8 | 180 | -0.044010 |
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.107811 |
| 5 7 1 5 | 5 2 1 1 | 5 12 | 258 | -0.056385 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9778
Printed all single excitations greater than 0.195312
Printed all double excitations greater than 0.043050
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.3061 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6017 %
Double Excitation Contribution : 4.3983 %
||T1||/||T2|| : 4.6622
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 1 | 14 | | 0.974270 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 5 3 2 1 | 11 8 | 172 | -0.043798 |
| 5 1 1 3 | 4 5 1 1 | 4 10 | 211 | -0.042850 |
| 6 1 2 3 | 2 4 1 1 | 14 9 | 198 | 0.067627 |
| 1 1 5 3 | 3 2 1 1 | 21 7 | 159 | 0.070244 |
| 5 7 1 5 | 5 2 1 1 | 5 12 | 258 | 0.057966 |
| 1 7 5 5 | 2 1 1 1 | 20 11 | 250 | -0.069223 |
| 5 5 3 5 | 5 4 1 1 | 12 18 | 671 | -0.055636 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9868
Printed all single excitations greater than 0.195552
Printed all double excitations greater than 0.041944
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.638628
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.638574 17.376476
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 -107.078051600300896
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 : 95.4067 %
Double Excitation Contribution : 4.5933 %
||T1||/||T2|| : 4.5575
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 2 | 4 | | 0.965415 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.070904 |
| 5 1 1 3 | 6 5 2 1 | 12 10 | 219 | -0.050273 |
| 1 1 5 3 | 1 3 1 1 | 19 8 | 180 | -0.043911 |
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.107164 |
| 5 7 1 5 | 5 2 1 1 | 5 12 | 258 | -0.056147 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9778
Printed all single excitations greater than 0.195353
Printed all double excitations greater than 0.042864
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 1657
Converging for 3 roots.
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 7
MULTIPLICITY 3
CC3 excitation energies with Omega= 1.127074
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5759760546 15.6731057163
2 0.8798173529 23.9410480235
3 1.1257344399 30.6327923637
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -107.140649325762254
@@ 7 2 -106.836808027450033
@@ 7 3 -106.590890940375246
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.6731 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9984 %
Double Excitation Contribution (+/-): 0.2006 % / 0.8010 %
||T1||/||T2|| : 9.9419
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 2 | 4 | | 0.977726 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 3 1 1 | 6 8 | (+) 167 | 0.021053 |
| 5 1 1 3 | 6 3 1 1 | 6 8 | (-) 167 | 0.038072 |
| 5 1 1 3 | 6 5 2 1 | 12 10 | (-) 219 | -0.020629 |
| 1 1 5 3 | 1 3 1 1 | 19 8 | (-) 180 | -0.023381 |
| 5 7 1 5 | 5 2 1 1 | 5 12 | (-) 258 | -0.026105 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9795
Printed all single excitations greater than 0.198996
Printed all double excitations greater than 0.020016
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.9410 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8633 %
Double Excitation Contribution (+/-): 0.1720 % / 0.9648 %
||T1||/||T2|| : 9.3259
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 1 | 14 | | 0.986981 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 5 3 2 1 | 11 8 | (-) 172 | -0.021830 |
| 5 1 1 3 | 4 5 1 1 | 4 10 | (-) 211 | -0.021567 |
| 6 1 2 3 | 2 4 1 1 | 14 9 | (-) 198 | 0.035569 |
| 1 1 5 3 | 3 2 1 1 | 21 7 | (-) 159 | 0.035358 |
| 5 5 3 5 | 5 4 1 1 | 12 18 | (-) 671 | 0.032121 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9893
Printed all single excitations greater than 0.198860
Printed all double excitations greater than 0.021323
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 30.6328 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3954 %
Double Excitation Contribution (+/-): 0.2891 % / 1.3155 %
||T1||/||T2|| : 7.8309
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 8 | | 0.983375 |
+-----------------------------------------------------------------------------+
| 1 3 5 1 | 2 2 1 2 | 20 4 | (-) 89 | -0.028940 |
| 5 1 3 1 | 4 5 1 2 | 11 10 | (+) 550 | -0.025484 |
| 5 1 3 1 | 4 5 1 2 | 11 10 | (-) 550 | 0.042558 |
| 3 1 5 1 | 2 5 1 1 | 15 5 | (-) 479 | 0.038106 |
| 7 2 1 2 | 1 1 1 1 | 1 11 | (-) 555 | -0.026787 |
| 7 2 1 2 | 3 1 1 1 | 3 11 | (-) 557 | -0.032061 |
| 7 2 1 2 | 2 1 2 1 | 5 11 | (-) 559 | -0.035714 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9873
Printed all single excitations greater than 0.198389
Printed all double excitations greater than 0.025334
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= 1.125734
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.575975 15.673069
2 0.879816 23.941019
3 1.125733 30.632752
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 -106.590892419777447
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.6731 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9984 %
Double Excitation Contribution (+/-): 0.2006 % / 0.8010 %
||T1||/||T2|| : 9.9419
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 2 | 4 | | 0.977726 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 3 1 1 | 6 8 | (+) 167 | 0.021053 |
| 5 1 1 3 | 6 3 1 1 | 6 8 | (-) 167 | 0.038072 |
| 5 1 1 3 | 6 5 2 1 | 12 10 | (-) 219 | -0.020629 |
| 1 1 5 3 | 1 3 1 1 | 19 8 | (-) 180 | -0.023381 |
| 5 7 1 5 | 5 2 1 1 | 5 12 | (-) 258 | -0.026105 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9795
Printed all single excitations greater than 0.198996
Printed all double excitations greater than 0.020016
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.9410 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8633 %
Double Excitation Contribution (+/-): 0.1720 % / 0.9648 %
||T1||/||T2|| : 9.3259
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 1 | 14 | | 0.986981 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 5 3 2 1 | 11 8 | (-) 172 | -0.021830 |
| 5 1 1 3 | 4 5 1 1 | 4 10 | (-) 211 | -0.021567 |
| 6 1 2 3 | 2 4 1 1 | 14 9 | (-) 198 | 0.035569 |
| 1 1 5 3 | 3 2 1 1 | 21 7 | (-) 159 | 0.035358 |
| 5 5 3 5 | 5 4 1 1 | 12 18 | (-) 671 | 0.032121 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9893
Printed all single excitations greater than 0.198860
Printed all double excitations greater than 0.021323
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 30.6328 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3954 %
Double Excitation Contribution (+/-): 0.2891 % / 1.3155 %
||T1||/||T2|| : 7.8309
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 8 | | 0.983375 |
+-----------------------------------------------------------------------------+
| 1 3 5 1 | 2 2 1 2 | 20 4 | (-) 89 | -0.028940 |
| 5 1 3 1 | 4 5 1 2 | 11 10 | (+) 550 | -0.025484 |
| 5 1 3 1 | 4 5 1 2 | 11 10 | (-) 550 | 0.042558 |
| 3 1 5 1 | 2 5 1 1 | 15 5 | (-) 479 | 0.038106 |
| 7 2 1 2 | 1 1 1 1 | 1 11 | (-) 555 | -0.026787 |
| 7 2 1 2 | 3 1 1 1 | 3 11 | (-) 557 | -0.032061 |
| 7 2 1 2 | 2 1 2 1 | 5 11 | (-) 559 | -0.035714 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9873
Printed all single excitations greater than 0.198389
Printed all double excitations greater than 0.025334
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= 0.879816
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.575936 15.672029
2 0.879814 23.940959
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 -106.836811302923337
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.6720 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0069 %
Double Excitation Contribution (+/-): 0.1988 % / 0.7943 %
||T1||/||T2|| : 9.9846
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 2 | 4 | | 0.977787 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 3 1 1 | 6 8 | (+) 167 | 0.020896 |
| 5 1 1 3 | 6 3 1 1 | 6 8 | (-) 167 | 0.037823 |
| 5 1 1 3 | 6 5 2 1 | 12 10 | (-) 219 | -0.020591 |
| 1 1 5 3 | 1 3 1 1 | 19 8 | (-) 180 | -0.023332 |
| 5 7 1 5 | 5 2 1 1 | 5 12 | (-) 258 | -0.025975 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9796
Printed all single excitations greater than 0.199004
Printed all double excitations greater than 0.019931
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.9410 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8728 %
Double Excitation Contribution (+/-): 0.1704 % / 0.9569 %
||T1||/||T2|| : 9.3655
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 1 | 14 | | 0.987038 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 5 3 2 1 | 11 8 | (-) 172 | -0.021782 |
| 5 1 1 3 | 4 5 1 1 | 4 10 | (-) 211 | -0.021527 |
| 6 1 2 3 | 2 4 1 1 | 14 9 | (-) 198 | 0.035356 |
| 1 1 5 3 | 3 2 1 1 | 21 7 | (-) 159 | 0.035124 |
| 5 5 3 5 | 5 4 1 1 | 12 18 | (-) 671 | 0.031975 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9893
Printed all single excitations greater than 0.198870
Printed all double excitations greater than 0.021234
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.575936
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.575907 15.671224
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 -107.140718474632820
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.6712 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0159 %
Double Excitation Contribution (+/-): 0.1970 % / 0.7871 %
||T1||/||T2|| : 10.0309
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 2 | 4 | | 0.977854 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 3 1 1 | 6 8 | (+) 167 | 0.020724 |
| 5 1 1 3 | 6 3 1 1 | 6 8 | (-) 167 | 0.037548 |
| 5 1 1 3 | 6 5 2 1 | 12 10 | (-) 219 | -0.020549 |
| 1 1 5 3 | 1 3 1 1 | 19 8 | (-) 180 | -0.023273 |
| 5 7 1 5 | 5 2 1 1 | 5 12 | (-) 258 | -0.025847 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9796
Printed all single excitations greater than 0.199013
Printed all double excitations greater than 0.019840
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 740
Converging for 3 roots.
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 8
MULTIPLICITY 1
CC3 excitation energies with Omega= 1.396279
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8561600886 23.2973011151
2 0.8574280655 23.3318045236
3 1.3123262272 35.7102131763
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -106.860465291758530
@@ 8 2 -106.859197314789142
@@ 8 3 -106.404299153149978
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.2973 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5480 %
Double Excitation Contribution : 2.4520 %
||T1||/||T2|| : 6.3074
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 6 | | 0.688285 |
| 7 2 | 1 1 | 3 | | -0.688285 |
+-----------------------------------------------------------------------------+
| 8 1 1 1 | 1 1 1 2 | 1 6 | 597 | 0.031362 |
| 6 1 3 1 | 1 1 1 2 | 6 6 | 602 | -0.033867 |
| 6 2 3 2 | 2 2 1 1 | 7 12 | 657 | -0.031362 |
| 7 3 2 3 | 3 1 1 1 | 5 13 | 664 | 0.033867 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9756
Printed all single excitations greater than 0.197533
Printed all double excitations greater than 0.031318
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.3318 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9255 %
Double Excitation Contribution : 4.0745 %
||T1||/||T2|| : 4.8521
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 6 | | 0.684568 |
| 7 2 | 1 1 | 3 | | 0.684568 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 2 2 2 2 | 5 4 | 211 | 0.081159 |
| 7 2 1 1 | 2 2 2 2 | 5 4 | 406 | 0.081159 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9749
Printed all single excitations greater than 0.195883
Printed all double excitations greater than 0.040371
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 35.7102 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0146 %
Double Excitation Contribution : 99.9854 %
||T1||/||T2|| : 0.0121
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 6 | | 0.006945 |
| 6 3 | 2 1 | 7 | | 0.004966 |
| 7 2 | 1 1 | 3 | | -0.006945 |
| 7 2 | 2 1 | 4 | | -0.004966 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 2 2 2 2 | 5 4 | 211 | 0.632635 |
| 5 3 2 1 | 6 1 1 2 | 12 3 | 203 | 0.201044 |
| 7 2 1 1 | 2 2 2 2 | 5 4 | 406 | -0.632635 |
| 5 2 3 1 | 5 1 1 2 | 12 3 | 398 | -0.201044 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9388
Printed all single excitations greater than 0.002415
Printed all double excitations greater than 0.199985
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= 1.312326
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.856173 23.297641
2 0.857507 23.333962
3 1.314378 35.766041
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= 1.314378
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.856173 23.297646
2 0.857506 23.333924
3 1.314332 35.764785
Converged root to diff. 0.000046 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 3 -106.402293670854021
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.2976 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5550 %
Double Excitation Contribution : 2.4450 %
||T1||/||T2|| : 6.3166
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 6 | | 0.688313 |
| 7 2 | 1 1 | 3 | | -0.688313 |
+-----------------------------------------------------------------------------+
| 6 1 3 1 | 1 1 1 2 | 6 6 | 602 | -0.033776 |
| 7 3 2 3 | 3 1 1 1 | 5 13 | 664 | 0.033776 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9746
Printed all single excitations greater than 0.197540
Printed all double excitations greater than 0.031273
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.3339 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9484 %
Double Excitation Contribution : 4.0516 %
||T1||/||T2|| : 4.8664
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 6 | | 0.684649 |
| 7 2 | 1 1 | 3 | | 0.684649 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 2 2 2 2 | 5 4 | 211 | 0.080709 |
| 7 2 1 1 | 2 2 2 2 | 5 4 | 406 | 0.080709 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9749
Printed all single excitations greater than 0.195906
Printed all double excitations greater than 0.040257
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 35.7648 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0146 %
Double Excitation Contribution : 99.9854 %
||T1||/||T2|| : 0.0121
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 6 | | 0.006796 |
| 6 3 | 2 1 | 7 | | 0.005194 |
| 7 2 | 1 1 | 3 | | -0.006796 |
| 7 2 | 2 1 | 4 | | -0.005194 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 2 2 2 2 | 5 4 | 211 | 0.631751 |
| 5 3 2 1 | 6 1 1 2 | 12 3 | 203 | 0.202254 |
| 7 2 1 1 | 2 2 2 2 | 5 4 | 406 | -0.631751 |
| 5 2 3 1 | 5 1 1 2 | 12 3 | 398 | -0.202254 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9382
Printed all single excitations greater than 0.002420
Printed all double excitations greater than 0.199985
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= 0.857506
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.856261 23.300042
2 0.857875 23.343975
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= 0.857875
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.856261 23.300042
2 0.857875 23.343970
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 -106.858750252021778
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.3000 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5876 %
Double Excitation Contribution : 2.4124 %
||T1||/||T2|| : 6.3602
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 6 | | 0.688438 |
| 7 2 | 1 1 | 3 | | -0.688438 |
+-----------------------------------------------------------------------------+
| 6 1 3 1 | 1 1 1 2 | 6 6 | 602 | -0.033357 |
| 7 3 2 3 | 3 1 1 1 | 5 13 | 664 | 0.033357 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9747
Printed all single excitations greater than 0.197573
Printed all double excitations greater than 0.031064
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.3440 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0500 %
Double Excitation Contribution : 3.9500 %
||T1||/||T2|| : 4.9312
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 6 | | 0.685023 |
| 7 2 | 1 1 | 3 | | 0.685023 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 2 2 2 2 | 5 4 | 211 | 0.078692 |
| 7 2 1 1 | 2 2 2 2 | 5 4 | 406 | 0.078692 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9751
Printed all single excitations greater than 0.196010
Printed all double excitations greater than 0.039749
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.856261
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.856261 23.300042
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 -106.860364556380532
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.3000 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5876 %
Double Excitation Contribution : 2.4124 %
||T1||/||T2|| : 6.3602
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 6 | | 0.688438 |
| 7 2 | 1 1 | 3 | | -0.688438 |
+-----------------------------------------------------------------------------+
| 6 1 3 1 | 1 1 1 2 | 6 6 | 602 | -0.033357 |
| 7 3 2 3 | 3 1 1 1 | 5 13 | 664 | 0.033357 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9747
Printed all single excitations greater than 0.197573
Printed all double excitations greater than 0.031064
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 1471
Converging for 3 roots.
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 8
MULTIPLICITY 3
CC3 excitation energies with Omega= 1.230758
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8222189343 22.3737153248
2 0.8482618699 23.0823796517
3 1.1603981883 31.5760409379
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -106.894406446061637
@@ 8 2 -106.868363510449683
@@ 8 3 -106.556227192037980
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.3737 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3250 %
Double Excitation Contribution (+/-): 0.1395 % / 0.5355 %
||T1||/||T2|| : 12.1305
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 6 | | 0.689825 |
| 7 2 | 1 1 | 3 | | 0.689825 |
+-----------------------------------------------------------------------------+
| 7 3 3 2 | 1 2 1 1 | 16 4 | (+) 85 | -0.005230 |
| 1 3 5 2 | 1 2 1 1 | 19 4 | (-) 88 | -0.003880 |
| 1 3 5 2 | 3 2 1 1 | 21 4 | (-) 90 | -0.005266 |
| 5 2 1 3 | 3 1 1 1 | 3 5 | (-) 95 | 0.004058 |
| 5 2 1 3 | 5 1 1 1 | 5 5 | (-) 97 | 0.005162 |
| 5 2 1 3 | 1 2 1 1 | 1 6 | (+) 116 | 0.003653 |
| 5 2 1 3 | 1 2 1 1 | 1 6 | (-) 116 | 0.005162 |
| 5 2 1 3 | 3 2 1 1 | 3 6 | (-) 118 | 0.004058 |
| 6 2 2 3 | 2 1 1 1 | 14 5 | (+) 106 | -0.005230 |
| 6 2 2 3 | 2 2 1 1 | 14 6 | (-) 129 | 0.004459 |
| 7 2 3 3 | 1 1 1 1 | 16 5 | (+) 108 | -0.009472 |
| 7 2 3 3 | 2 1 1 1 | 17 5 | (-) 109 | -0.005266 |
| 7 2 3 3 | 1 2 1 1 | 16 6 | (-) 131 | 0.004459 |
| 1 2 5 3 | 1 1 1 1 | 19 5 | (-) 111 | -0.003880 |
| 1 2 5 3 | 5 1 1 1 | 23 5 | (+) 115 | -0.004383 |
| 1 2 5 3 | 4 2 1 1 | 22 6 | (-) 137 | 0.004628 |
| 5 8 1 5 | 1 1 1 1 | 1 7 | (-) 139 | 0.004628 |
| 6 3 1 1 | 1 1 1 1 | 1 1 | (-) 162 | -0.005043 |
| 6 3 1 1 | 2 1 1 1 | 2 1 | (-) 163 | 0.004425 |
| 6 3 1 1 | 3 1 1 1 | 3 1 | (-) 164 | 0.005096 |
| 6 3 1 1 | 1 1 2 1 | 4 1 | (-) 165 | -0.004193 |
| 6 3 1 1 | 2 1 2 1 | 5 1 | (-) 166 | -0.011919 |
| 6 3 1 1 | 3 2 1 1 | 3 2 | (-) 179 | 0.003735 |
| 6 3 1 1 | 3 2 2 2 | 6 4 | (-) 212 | 0.004690 |
| 5 3 2 1 | 2 1 1 1 | 8 1 | (-) 169 | -0.007823 |
| 5 3 2 1 | 5 1 1 1 | 11 1 | (-) 172 | -0.007195 |
| 5 3 2 1 | 6 1 1 1 | 12 1 | (-) 173 | 0.006991 |
| 5 3 2 1 | 4 1 1 2 | 10 3 | (+) 201 | 0.003824 |
| 5 3 2 1 | 5 1 1 2 | 11 3 | (+) 202 | -0.003462 |
| 8 3 3 1 | 1 1 1 2 | 13 3 | (-) 204 | -0.004073 |
| 2 3 5 1 | 1 1 1 2 | 14 3 | (-) 205 | -0.007609 |
| 2 3 5 1 | 2 1 1 2 | 15 3 | (-) 206 | 0.003945 |
| 6 4 1 2 | 3 1 1 1 | 3 5 | (-) 224 | -0.004800 |
| 6 1 1 3 | 1 2 2 1 | 4 7 | (-) 255 | -0.003315 |
| 6 1 1 3 | 3 3 1 1 | 3 8 | (+) 269 | 0.003357 |
| 6 1 1 3 | 2 4 1 1 | 2 9 | (-) 283 | 0.003673 |
| 5 1 2 3 | 5 1 1 1 | 11 6 | (-) 247 | 0.003797 |
| 5 1 2 3 | 1 3 1 1 | 7 8 | (-) 273 | -0.005201 |
| 5 1 2 3 | 4 3 1 1 | 10 8 | (+) 276 | 0.004404 |
| 5 1 2 3 | 4 3 1 1 | 10 8 | (-) 276 | -0.006338 |
| 8 1 3 3 | 1 2 1 1 | 13 7 | (+) 264 | 0.004180 |
| 2 1 5 3 | 1 1 1 1 | 14 6 | (+) 250 | -0.009462 |
| 2 1 5 3 | 1 1 1 1 | 14 6 | (-) 250 | 0.008870 |
| 2 1 5 3 | 2 1 1 1 | 15 6 | (+) 251 | -0.003981 |
| 2 1 5 3 | 2 1 1 1 | 15 6 | (-) 251 | -0.005606 |
| 6 7 1 5 | 2 2 1 1 | 2 12 | (-) 328 | 0.008927 |
| 6 7 1 5 | 3 2 1 1 | 3 12 | (-) 329 | -0.003533 |
| 5 7 2 5 | 3 3 1 1 | 9 13 | (+) 350 | -0.003362 |
| 8 7 3 5 | 1 3 1 1 | 13 13 | (-) 354 | 0.005275 |
| 7 2 1 1 | 1 1 1 1 | 1 1 | (-) 357 | -0.005043 |
| 7 2 1 1 | 2 1 1 1 | 2 1 | (-) 358 | 0.004425 |
| 7 2 1 1 | 3 1 1 1 | 3 1 | (-) 359 | 0.005096 |
| 7 2 1 1 | 1 1 2 1 | 4 1 | (-) 360 | -0.004193 |
| 7 2 1 1 | 1 2 2 2 | 4 4 | (-) 405 | -0.007609 |
| 7 2 1 1 | 3 2 2 2 | 6 4 | (-) 407 | 0.004690 |
| 8 2 2 1 | 1 1 1 1 | 7 1 | (-) 363 | 0.007823 |
| 5 2 3 1 | 3 1 1 1 | 10 1 | (-) 366 | -0.011919 |
| 5 2 3 1 | 4 1 1 1 | 11 1 | (-) 367 | -0.007195 |
| 5 2 3 1 | 5 1 1 1 | 12 1 | (-) 368 | 0.006991 |
| 5 2 3 1 | 1 2 1 1 | 8 2 | (-) 379 | 0.003735 |
| 5 2 3 1 | 3 1 1 2 | 10 3 | (+) 396 | 0.003824 |
| 5 2 3 1 | 4 1 1 2 | 11 3 | (+) 397 | -0.003462 |
| 5 2 3 1 | 6 1 1 2 | 13 3 | (-) 399 | -0.004073 |
| 3 2 5 1 | 1 1 1 2 | 14 3 | (-) 400 | 0.003945 |
| 7 1 1 2 | 3 1 1 1 | 3 5 | (-) 419 | -0.004800 |
| 7 1 1 2 | 2 4 1 1 | 2 8 | (-) 463 | -0.003315 |
| 7 1 1 2 | 1 5 1 1 | 1 9 | (+) 477 | 0.003357 |
| 7 1 1 2 | 1 5 2 1 | 4 9 | (-) 480 | 0.005201 |
| 5 1 3 2 | 1 3 1 1 | 8 7 | (-) 454 | -0.003797 |
| 5 1 3 2 | 5 3 1 1 | 12 7 | (+) 458 | -0.009462 |
| 5 1 3 2 | 5 3 1 1 | 12 7 | (-) 458 | 0.008870 |
| 5 1 3 2 | 6 3 1 1 | 13 7 | (+) 459 | -0.003981 |
| 5 1 3 2 | 6 3 1 1 | 13 7 | (-) 459 | -0.005606 |
| 5 1 3 2 | 4 4 1 1 | 11 8 | (+) 472 | 0.004180 |
| 5 1 3 2 | 1 5 1 1 | 8 9 | (+) 484 | 0.004404 |
| 5 1 3 2 | 1 5 1 1 | 8 9 | (-) 484 | -0.006338 |
| 3 1 5 2 | 1 2 1 1 | 14 6 | (-) 445 | 0.008927 |
| 3 1 5 2 | 2 2 1 1 | 15 6 | (-) 446 | -0.003533 |
| 7 4 1 3 | 2 1 2 1 | 5 10 | (-) 496 | -0.003673 |
| 5 6 3 5 | 1 3 1 1 | 8 13 | (+) 544 | -0.003362 |
| 5 6 3 5 | 6 3 1 1 | 13 13 | (-) 549 | 0.005275 |
| 8 1 1 1 | 1 1 1 2 | 1 6 | (+) 597 | -0.009641 |
| 8 1 1 1 | 1 1 1 2 | 1 6 | (-) 597 | 0.015047 |
| 8 1 1 1 | 1 1 2 2 | 2 6 | (+) 598 | -0.003389 |
| 8 1 1 1 | 1 1 2 2 | 2 6 | (-) 598 | 0.003782 |
| 8 1 1 1 | 1 2 1 2 | 1 7 | (-) 606 | -0.012970 |
| 8 1 1 1 | 1 2 2 2 | 2 7 | (-) 607 | 0.004836 |
| 8 1 1 1 | 1 4 1 2 | 1 9 | (-) 624 | -0.006906 |
| 7 1 2 1 | 3 5 1 1 | 5 5 | (+) 592 | 0.004813 |
| 7 1 2 1 | 1 1 1 2 | 3 6 | (-) 599 | 0.005216 |
| 7 1 2 1 | 2 1 1 2 | 4 6 | (+) 600 | 0.003654 |
| 7 1 2 1 | 2 1 1 2 | 4 6 | (-) 600 | -0.004811 |
| 7 1 2 1 | 1 2 1 2 | 3 7 | (-) 608 | 0.005922 |
| 7 1 2 1 | 2 2 1 2 | 4 7 | (-) 609 | 0.006503 |
| 7 1 2 1 | 1 3 1 2 | 3 8 | (+) 617 | -0.004081 |
| 7 1 2 1 | 1 3 1 2 | 3 8 | (-) 617 | 0.004458 |
| 7 1 2 1 | 2 3 1 2 | 4 8 | (+) 618 | -0.004504 |
| 7 1 2 1 | 2 3 1 2 | 4 8 | (-) 618 | 0.007192 |
| 7 1 2 1 | 1 4 1 2 | 3 9 | (-) 626 | -0.006562 |
| 7 1 2 1 | 2 4 1 2 | 4 9 | (-) 627 | 0.005340 |
| 6 1 3 1 | 1 5 1 1 | 6 5 | (-) 593 | 0.004367 |
| 6 1 3 1 | 2 5 1 1 | 7 5 | (+) 594 | 0.004740 |
| 6 1 3 1 | 2 5 1 1 | 7 5 | (-) 594 | 0.007175 |
| 6 1 3 1 | 3 5 1 1 | 8 5 | (+) 595 | -0.003640 |
| 6 1 3 1 | 1 1 1 2 | 6 6 | (-) 602 | -0.016159 |
| 6 1 3 1 | 2 1 1 2 | 7 6 | (-) 603 | 0.005645 |
| 6 1 3 1 | 3 1 1 2 | 8 6 | (-) 604 | -0.012686 |
| 6 1 3 1 | 3 3 1 2 | 8 8 | (-) 622 | -0.003520 |
| 4 1 5 1 | 1 1 1 2 | 9 6 | (-) 605 | 0.003989 |
| 8 2 1 2 | 1 2 2 1 | 2 12 | (+) 652 | 0.004813 |
| 7 2 2 2 | 1 2 1 1 | 3 12 | (-) 653 | 0.004367 |
| 7 2 2 2 | 2 2 1 1 | 4 12 | (+) 654 | -0.004740 |
| 7 2 2 2 | 2 2 1 1 | 4 12 | (-) 654 | -0.007175 |
| 7 2 2 2 | 3 2 1 1 | 5 12 | (+) 655 | -0.003640 |
| 6 2 3 2 | 2 2 1 1 | 7 12 | (+) 657 | -0.009641 |
| 6 2 3 2 | 2 2 1 1 | 7 12 | (-) 657 | 0.015047 |
| 6 2 3 2 | 3 2 1 1 | 8 12 | (+) 658 | -0.003389 |
| 6 2 3 2 | 3 2 1 1 | 8 12 | (-) 658 | 0.003782 |
| 4 2 5 2 | 1 2 1 1 | 9 12 | (-) 659 | -0.005216 |
| 8 3 1 3 | 1 1 1 1 | 1 13 | (+) 660 | 0.003654 |
| 8 3 1 3 | 1 1 1 1 | 1 13 | (-) 660 | -0.004811 |
| 8 3 1 3 | 1 2 1 1 | 1 14 | (-) 669 | -0.006503 |
| 7 3 2 3 | 1 1 1 1 | 3 13 | (+) 662 | 0.009472 |
| 7 3 2 3 | 1 1 1 1 | 3 13 | (-) 662 | -0.012686 |
| 7 3 2 3 | 2 1 1 1 | 4 13 | (-) 663 | 0.003989 |
| 7 3 2 3 | 3 1 1 1 | 5 13 | (-) 664 | -0.016159 |
| 6 3 3 3 | 1 1 1 1 | 6 13 | (-) 665 | 0.005645 |
| 6 3 3 3 | 2 1 1 1 | 7 13 | (-) 666 | -0.012970 |
| 6 3 3 3 | 3 1 1 1 | 8 13 | (-) 667 | 0.004836 |
| 4 3 5 3 | 1 1 1 1 | 9 13 | (-) 668 | 0.005922 |
| 4 3 5 3 | 1 2 1 1 | 9 14 | (+) 677 | -0.004081 |
| 4 3 5 3 | 1 2 1 1 | 9 14 | (-) 677 | 0.004458 |
| 8 5 1 5 | 1 1 1 1 | 1 15 | (+) 678 | -0.004504 |
| 8 5 1 5 | 1 1 1 1 | 1 15 | (-) 678 | 0.007192 |
| 8 5 1 5 | 1 2 1 1 | 1 16 | (-) 687 | 0.005340 |
| 7 5 2 5 | 3 1 1 1 | 5 15 | (+) 682 | 0.004383 |
| 7 5 2 5 | 3 1 1 1 | 5 15 | (-) 682 | -0.006906 |
| 6 5 3 5 | 1 1 1 1 | 6 15 | (+) 683 | -0.003653 |
| 6 5 3 5 | 2 1 1 1 | 7 15 | (-) 684 | -0.003520 |
| 4 5 5 5 | 1 1 1 1 | 9 15 | (-) 686 | -0.006562 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9785
Printed all single excitations greater than 0.199324
Printed all double excitations greater than 0.003286
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 : 98.7679 %
Double Excitation Contribution (+/-): 0.1776 % / 1.0546 %
||T1||/||T2|| : 8.9532
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 6 | | -0.692025 |
| 7 2 | 1 1 | 3 | | 0.692025 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 211 | 0.042417 |
| 7 2 1 1 | 2 2 2 2 | 5 4 | (-) 406 | -0.042417 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9805
Printed all single excitations greater than 0.198764
Printed all double excitations greater than 0.022200
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 31.5760 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.6906 %
Double Excitation Contribution (+/-): 0.5917 % / 97.7177 %
||T1||/||T2|| : 0.1311
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 5 | 1 1 | 9 | | 0.103472 |
| 8 1 | 1 2 | 2 | | -0.078284 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 211 | -0.673365 |
| 7 2 1 1 | 2 2 2 2 | 5 4 | (-) 406 | -0.673365 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9611
Printed all single excitations greater than 0.026005
Printed all double excitations greater than 0.198302
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= 1.160398
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.822220 22.373753
2 0.848328 23.084174
3 1.161715 31.611884
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= 1.161715
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.822221 22.373773
2 0.848328 23.084179
3 1.161692 31.611241
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 -106.554933606593735
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.3738 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3265 %
Double Excitation Contribution (+/-): 0.1391 % / 0.5344 %
||T1||/||T2|| : 12.1443
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 6 | | 0.689837 |
| 7 2 | 1 1 | 3 | | 0.689837 |
+-----------------------------------------------------------------------------+
| 7 3 3 2 | 1 2 1 1 | 16 4 | (+) 85 | -0.005226 |
| 1 3 5 2 | 1 2 1 1 | 19 4 | (-) 88 | -0.003879 |
| 1 3 5 2 | 3 2 1 1 | 21 4 | (-) 90 | -0.005264 |
| 5 2 1 3 | 3 1 1 1 | 3 5 | (-) 95 | 0.004058 |
| 5 2 1 3 | 5 1 1 1 | 5 5 | (-) 97 | 0.005161 |
| 5 2 1 3 | 1 2 1 1 | 1 6 | (+) 116 | 0.003653 |
| 5 2 1 3 | 1 2 1 1 | 1 6 | (-) 116 | 0.005161 |
| 5 2 1 3 | 3 2 1 1 | 3 6 | (-) 118 | 0.004058 |
| 6 2 2 3 | 2 1 1 1 | 14 5 | (+) 106 | -0.005226 |
| 6 2 2 3 | 2 2 1 1 | 14 6 | (-) 129 | 0.004455 |
| 7 2 3 3 | 1 1 1 1 | 16 5 | (+) 108 | -0.009449 |
| 7 2 3 3 | 2 1 1 1 | 17 5 | (-) 109 | -0.005264 |
| 7 2 3 3 | 1 2 1 1 | 16 6 | (-) 131 | 0.004455 |
| 1 2 5 3 | 1 1 1 1 | 19 5 | (-) 111 | -0.003879 |
| 1 2 5 3 | 5 1 1 1 | 23 5 | (+) 115 | -0.004377 |
| 1 2 5 3 | 4 2 1 1 | 22 6 | (-) 137 | 0.004627 |
| 5 8 1 5 | 1 1 1 1 | 1 7 | (-) 139 | 0.004627 |
| 6 3 1 1 | 1 1 1 1 | 1 1 | (-) 162 | -0.005037 |
| 6 3 1 1 | 2 1 1 1 | 2 1 | (-) 163 | 0.004424 |
| 6 3 1 1 | 3 1 1 1 | 3 1 | (-) 164 | 0.005088 |
| 6 3 1 1 | 1 1 2 1 | 4 1 | (-) 165 | -0.004192 |
| 6 3 1 1 | 2 1 2 1 | 5 1 | (-) 166 | -0.011912 |
| 6 3 1 1 | 3 2 1 1 | 3 2 | (-) 179 | 0.003735 |
| 6 3 1 1 | 3 2 2 2 | 6 4 | (-) 212 | 0.004683 |
| 5 3 2 1 | 2 1 1 1 | 8 1 | (-) 169 | -0.007818 |
| 5 3 2 1 | 5 1 1 1 | 11 1 | (-) 172 | -0.007186 |
| 5 3 2 1 | 6 1 1 1 | 12 1 | (-) 173 | 0.006989 |
| 5 3 2 1 | 4 1 1 2 | 10 3 | (+) 201 | 0.003819 |
| 5 3 2 1 | 5 1 1 2 | 11 3 | (+) 202 | -0.003461 |
| 8 3 3 1 | 1 1 1 2 | 13 3 | (-) 204 | -0.004073 |
| 2 3 5 1 | 1 1 1 2 | 14 3 | (-) 205 | -0.007606 |
| 2 3 5 1 | 2 1 1 2 | 15 3 | (-) 206 | 0.003941 |
| 6 4 1 2 | 3 1 1 1 | 3 5 | (-) 224 | -0.004793 |
| 6 1 1 3 | 1 2 2 1 | 4 7 | (-) 255 | -0.003313 |
| 6 1 1 3 | 3 3 1 1 | 3 8 | (+) 269 | 0.003356 |
| 6 1 1 3 | 2 4 1 1 | 2 9 | (-) 283 | 0.003672 |
| 5 1 2 3 | 5 1 1 1 | 11 6 | (-) 247 | 0.003794 |
| 5 1 2 3 | 1 3 1 1 | 7 8 | (-) 273 | -0.005200 |
| 5 1 2 3 | 4 3 1 1 | 10 8 | (+) 276 | 0.004403 |
| 5 1 2 3 | 4 3 1 1 | 10 8 | (-) 276 | -0.006336 |
| 8 1 3 3 | 1 2 1 1 | 13 7 | (+) 264 | 0.004177 |
| 2 1 5 3 | 1 1 1 1 | 14 6 | (+) 250 | -0.009436 |
| 2 1 5 3 | 1 1 1 1 | 14 6 | (-) 250 | 0.008855 |
| 2 1 5 3 | 2 1 1 1 | 15 6 | (+) 251 | -0.003975 |
| 2 1 5 3 | 2 1 1 1 | 15 6 | (-) 251 | -0.005603 |
| 6 7 1 5 | 2 2 1 1 | 2 12 | (-) 328 | 0.008924 |
| 6 7 1 5 | 3 2 1 1 | 3 12 | (-) 329 | -0.003533 |
| 5 7 2 5 | 3 3 1 1 | 9 13 | (+) 350 | -0.003361 |
| 8 7 3 5 | 1 3 1 1 | 13 13 | (-) 354 | 0.005275 |
| 7 2 1 1 | 1 1 1 1 | 1 1 | (-) 357 | -0.005037 |
| 7 2 1 1 | 2 1 1 1 | 2 1 | (-) 358 | 0.004424 |
| 7 2 1 1 | 3 1 1 1 | 3 1 | (-) 359 | 0.005088 |
| 7 2 1 1 | 1 1 2 1 | 4 1 | (-) 360 | -0.004192 |
| 7 2 1 1 | 1 2 2 2 | 4 4 | (-) 405 | -0.007606 |
| 7 2 1 1 | 3 2 2 2 | 6 4 | (-) 407 | 0.004683 |
| 8 2 2 1 | 1 1 1 1 | 7 1 | (-) 363 | 0.007818 |
| 5 2 3 1 | 3 1 1 1 | 10 1 | (-) 366 | -0.011912 |
| 5 2 3 1 | 4 1 1 1 | 11 1 | (-) 367 | -0.007186 |
| 5 2 3 1 | 5 1 1 1 | 12 1 | (-) 368 | 0.006989 |
| 5 2 3 1 | 1 2 1 1 | 8 2 | (-) 379 | 0.003735 |
| 5 2 3 1 | 3 1 1 2 | 10 3 | (+) 396 | 0.003819 |
| 5 2 3 1 | 4 1 1 2 | 11 3 | (+) 397 | -0.003461 |
| 5 2 3 1 | 6 1 1 2 | 13 3 | (-) 399 | -0.004073 |
| 3 2 5 1 | 1 1 1 2 | 14 3 | (-) 400 | 0.003941 |
| 7 1 1 2 | 3 1 1 1 | 3 5 | (-) 419 | -0.004793 |
| 7 1 1 2 | 2 4 1 1 | 2 8 | (-) 463 | -0.003313 |
| 7 1 1 2 | 1 5 1 1 | 1 9 | (+) 477 | 0.003356 |
| 7 1 1 2 | 1 5 2 1 | 4 9 | (-) 480 | 0.005200 |
| 5 1 3 2 | 1 3 1 1 | 8 7 | (-) 454 | -0.003794 |
| 5 1 3 2 | 5 3 1 1 | 12 7 | (+) 458 | -0.009436 |
| 5 1 3 2 | 5 3 1 1 | 12 7 | (-) 458 | 0.008855 |
| 5 1 3 2 | 6 3 1 1 | 13 7 | (+) 459 | -0.003975 |
| 5 1 3 2 | 6 3 1 1 | 13 7 | (-) 459 | -0.005603 |
| 5 1 3 2 | 4 4 1 1 | 11 8 | (+) 472 | 0.004177 |
| 5 1 3 2 | 1 5 1 1 | 8 9 | (+) 484 | 0.004403 |
| 5 1 3 2 | 1 5 1 1 | 8 9 | (-) 484 | -0.006336 |
| 3 1 5 2 | 1 2 1 1 | 14 6 | (-) 445 | 0.008924 |
| 3 1 5 2 | 2 2 1 1 | 15 6 | (-) 446 | -0.003533 |
| 7 4 1 3 | 2 1 2 1 | 5 10 | (-) 496 | -0.003672 |
| 5 6 3 5 | 1 3 1 1 | 8 13 | (+) 544 | -0.003361 |
| 5 6 3 5 | 6 3 1 1 | 13 13 | (-) 549 | 0.005275 |
| 8 1 1 1 | 1 1 1 2 | 1 6 | (+) 597 | -0.009612 |
| 8 1 1 1 | 1 1 1 2 | 1 6 | (-) 597 | 0.015015 |
| 8 1 1 1 | 1 1 2 2 | 2 6 | (+) 598 | -0.003381 |
| 8 1 1 1 | 1 1 2 2 | 2 6 | (-) 598 | 0.003777 |
| 8 1 1 1 | 1 2 1 2 | 1 7 | (-) 606 | -0.012946 |
| 8 1 1 1 | 1 2 2 2 | 2 7 | (-) 607 | 0.004833 |
| 8 1 1 1 | 1 4 1 2 | 1 9 | (-) 624 | -0.006898 |
| 7 1 2 1 | 3 5 1 1 | 5 5 | (+) 592 | 0.004801 |
| 7 1 2 1 | 1 1 1 2 | 3 6 | (-) 599 | 0.005213 |
| 7 1 2 1 | 2 1 1 2 | 4 6 | (+) 600 | 0.003653 |
| 7 1 2 1 | 2 1 1 2 | 4 6 | (-) 600 | -0.004810 |
| 7 1 2 1 | 1 2 1 2 | 3 7 | (-) 608 | 0.005920 |
| 7 1 2 1 | 2 2 1 2 | 4 7 | (-) 609 | 0.006501 |
| 7 1 2 1 | 1 3 1 2 | 3 8 | (+) 617 | -0.004075 |
| 7 1 2 1 | 1 3 1 2 | 3 8 | (-) 617 | 0.004452 |
| 7 1 2 1 | 2 3 1 2 | 4 8 | (+) 618 | -0.004500 |
| 7 1 2 1 | 2 3 1 2 | 4 8 | (-) 618 | 0.007186 |
| 7 1 2 1 | 1 4 1 2 | 3 9 | (-) 626 | -0.006553 |
| 7 1 2 1 | 2 4 1 2 | 4 9 | (-) 627 | 0.005336 |
| 6 1 3 1 | 1 5 1 1 | 6 5 | (-) 593 | 0.004364 |
| 6 1 3 1 | 2 5 1 1 | 7 5 | (+) 594 | 0.004738 |
| 6 1 3 1 | 2 5 1 1 | 7 5 | (-) 594 | 0.007171 |
| 6 1 3 1 | 3 5 1 1 | 8 5 | (+) 595 | -0.003639 |
| 6 1 3 1 | 1 1 1 2 | 6 6 | (-) 602 | -0.016129 |
| 6 1 3 1 | 2 1 1 2 | 7 6 | (-) 603 | 0.005645 |
| 6 1 3 1 | 3 1 1 2 | 8 6 | (-) 604 | -0.012659 |
| 6 1 3 1 | 3 3 1 2 | 8 8 | (-) 622 | -0.003513 |
| 4 1 5 1 | 1 1 1 2 | 9 6 | (-) 605 | 0.003988 |
| 8 2 1 2 | 1 2 2 1 | 2 12 | (+) 652 | 0.004801 |
| 7 2 2 2 | 1 2 1 1 | 3 12 | (-) 653 | 0.004364 |
| 7 2 2 2 | 2 2 1 1 | 4 12 | (+) 654 | -0.004738 |
| 7 2 2 2 | 2 2 1 1 | 4 12 | (-) 654 | -0.007171 |
| 7 2 2 2 | 3 2 1 1 | 5 12 | (+) 655 | -0.003639 |
| 6 2 3 2 | 2 2 1 1 | 7 12 | (+) 657 | -0.009612 |
| 6 2 3 2 | 2 2 1 1 | 7 12 | (-) 657 | 0.015015 |
| 6 2 3 2 | 3 2 1 1 | 8 12 | (+) 658 | -0.003381 |
| 6 2 3 2 | 3 2 1 1 | 8 12 | (-) 658 | 0.003777 |
| 4 2 5 2 | 1 2 1 1 | 9 12 | (-) 659 | -0.005213 |
| 8 3 1 3 | 1 1 1 1 | 1 13 | (+) 660 | 0.003653 |
| 8 3 1 3 | 1 1 1 1 | 1 13 | (-) 660 | -0.004810 |
| 8 3 1 3 | 1 2 1 1 | 1 14 | (-) 669 | -0.006501 |
| 7 3 2 3 | 1 1 1 1 | 3 13 | (+) 662 | 0.009449 |
| 7 3 2 3 | 1 1 1 1 | 3 13 | (-) 662 | -0.012659 |
| 7 3 2 3 | 2 1 1 1 | 4 13 | (-) 663 | 0.003988 |
| 7 3 2 3 | 3 1 1 1 | 5 13 | (-) 664 | -0.016129 |
| 6 3 3 3 | 1 1 1 1 | 6 13 | (-) 665 | 0.005645 |
| 6 3 3 3 | 2 1 1 1 | 7 13 | (-) 666 | -0.012946 |
| 6 3 3 3 | 3 1 1 1 | 8 13 | (-) 667 | 0.004833 |
| 4 3 5 3 | 1 1 1 1 | 9 13 | (-) 668 | 0.005920 |
| 4 3 5 3 | 1 2 1 1 | 9 14 | (+) 677 | -0.004075 |
| 4 3 5 3 | 1 2 1 1 | 9 14 | (-) 677 | 0.004452 |
| 8 5 1 5 | 1 1 1 1 | 1 15 | (+) 678 | -0.004500 |
| 8 5 1 5 | 1 1 1 1 | 1 15 | (-) 678 | 0.007186 |
| 8 5 1 5 | 1 2 1 1 | 1 16 | (-) 687 | 0.005336 |
| 7 5 2 5 | 3 1 1 1 | 5 15 | (+) 682 | 0.004377 |
| 7 5 2 5 | 3 1 1 1 | 5 15 | (-) 682 | -0.006898 |
| 6 5 3 5 | 1 1 1 1 | 6 15 | (+) 683 | -0.003653 |
| 6 5 3 5 | 2 1 1 1 | 7 15 | (-) 684 | -0.003513 |
| 4 5 5 5 | 1 1 1 1 | 9 15 | (-) 686 | -0.006553 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9785
Printed all single excitations greater than 0.199325
Printed all double excitations greater than 0.003283
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 : 98.7733 %
Double Excitation Contribution (+/-): 0.1769 % / 1.0498 %
||T1||/||T2|| : 8.9732
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 6 | | -0.692047 |
| 7 2 | 1 1 | 3 | | 0.692047 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 211 | 0.042235 |
| 7 2 1 1 | 2 2 2 2 | 5 4 | (-) 406 | -0.042235 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9805
Printed all single excitations greater than 0.198769
Printed all double excitations greater than 0.022152
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 31.6112 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.6993 %
Double Excitation Contribution (+/-): 0.5908 % / 97.7100 %
||T1||/||T2|| : 0.1315
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 5 | 1 1 | 9 | | 0.103792 |
| 8 1 | 1 2 | 2 | | -0.078400 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 211 | -0.673253 |
| 7 2 1 1 | 2 2 2 2 | 5 4 | (-) 406 | -0.673253 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9610
Printed all single excitations greater than 0.026071
Printed all double excitations greater than 0.198293
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= 0.848328
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.822232 22.374072
2 0.848601 23.091601
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= 0.848601
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.822232 22.374075
2 0.848601 23.091602
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 -106.868024605159889
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.3741 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3331 %
Double Excitation Contribution (+/-): 0.1373 % / 0.5296 %
||T1||/||T2|| : 12.2042
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 6 | | 0.689868 |
| 7 2 | 1 1 | 3 | | 0.689868 |
+-----------------------------------------------------------------------------+
| 7 3 3 2 | 1 2 1 1 | 16 4 | (+) 85 | -0.005219 |
| 1 3 5 2 | 1 2 1 1 | 19 4 | (-) 88 | -0.003877 |
| 1 3 5 2 | 3 2 1 1 | 21 4 | (-) 90 | -0.005259 |
| 5 2 1 3 | 3 1 1 1 | 3 5 | (-) 95 | 0.004059 |
| 5 2 1 3 | 5 1 1 1 | 5 5 | (-) 97 | 0.005159 |
| 5 2 1 3 | 1 2 1 1 | 1 6 | (+) 116 | 0.003652 |
| 5 2 1 3 | 1 2 1 1 | 1 6 | (-) 116 | 0.005159 |
| 5 2 1 3 | 3 2 1 1 | 3 6 | (-) 118 | 0.004059 |
| 6 2 2 3 | 2 1 1 1 | 14 5 | (+) 106 | -0.005219 |
| 6 2 2 3 | 2 2 1 1 | 14 6 | (-) 129 | 0.004434 |
| 7 2 3 3 | 1 1 1 1 | 16 5 | (+) 108 | -0.009350 |
| 7 2 3 3 | 2 1 1 1 | 17 5 | (-) 109 | -0.005259 |
| 7 2 3 3 | 1 2 1 1 | 16 6 | (-) 131 | 0.004434 |
| 1 2 5 3 | 1 1 1 1 | 19 5 | (-) 111 | -0.003877 |
| 1 2 5 3 | 5 1 1 1 | 23 5 | (+) 115 | -0.004356 |
| 1 2 5 3 | 4 2 1 1 | 22 6 | (-) 137 | 0.004626 |
| 5 8 1 5 | 1 1 1 1 | 1 7 | (-) 139 | 0.004626 |
| 6 3 1 1 | 1 1 1 1 | 1 1 | (-) 162 | -0.005029 |
| 6 3 1 1 | 2 1 1 1 | 2 1 | (-) 163 | 0.004419 |
| 6 3 1 1 | 3 1 1 1 | 3 1 | (-) 164 | 0.005052 |
| 6 3 1 1 | 1 1 2 1 | 4 1 | (-) 165 | -0.004192 |
| 6 3 1 1 | 2 1 2 1 | 5 1 | (-) 166 | -0.011893 |
| 6 3 1 1 | 3 2 1 1 | 3 2 | (-) 179 | 0.003731 |
| 6 3 1 1 | 3 2 2 2 | 6 4 | (-) 212 | 0.004651 |
| 5 3 2 1 | 2 1 1 1 | 8 1 | (-) 169 | -0.007805 |
| 5 3 2 1 | 5 1 1 1 | 11 1 | (-) 172 | -0.007144 |
| 5 3 2 1 | 6 1 1 1 | 12 1 | (-) 173 | 0.006974 |
| 5 3 2 1 | 4 1 1 2 | 10 3 | (+) 201 | 0.003796 |
| 5 3 2 1 | 5 1 1 2 | 11 3 | (+) 202 | -0.003459 |
| 8 3 3 1 | 1 1 1 2 | 13 3 | (-) 204 | -0.004070 |
| 2 3 5 1 | 1 1 1 2 | 14 3 | (-) 205 | -0.007593 |
| 2 3 5 1 | 2 1 1 2 | 15 3 | (-) 206 | 0.003921 |
| 6 4 1 2 | 3 1 1 1 | 3 5 | (-) 224 | -0.004756 |
| 6 1 1 3 | 1 2 2 1 | 4 7 | (-) 255 | -0.003305 |
| 6 1 1 3 | 3 3 1 1 | 3 8 | (+) 269 | 0.003356 |
| 6 1 1 3 | 2 4 1 1 | 2 9 | (-) 283 | 0.003671 |
| 5 1 2 3 | 5 1 1 1 | 11 6 | (-) 247 | 0.003789 |
| 5 1 2 3 | 1 3 1 1 | 7 8 | (-) 273 | -0.005197 |
| 5 1 2 3 | 4 3 1 1 | 10 8 | (+) 276 | 0.004399 |
| 5 1 2 3 | 4 3 1 1 | 10 8 | (-) 276 | -0.006324 |
| 8 1 3 3 | 1 2 1 1 | 13 7 | (+) 264 | 0.004173 |
| 2 1 5 3 | 1 1 1 1 | 14 6 | (+) 250 | -0.009310 |
| 2 1 5 3 | 1 1 1 1 | 14 6 | (-) 250 | 0.008788 |
| 2 1 5 3 | 2 1 1 1 | 15 6 | (+) 251 | -0.003948 |
| 2 1 5 3 | 2 1 1 1 | 15 6 | (-) 251 | -0.005588 |
| 6 7 1 5 | 2 2 1 1 | 2 12 | (-) 328 | 0.008911 |
| 6 7 1 5 | 3 2 1 1 | 3 12 | (-) 329 | -0.003529 |
| 5 7 2 5 | 3 3 1 1 | 9 13 | (+) 350 | -0.003360 |
| 8 7 3 5 | 1 3 1 1 | 13 13 | (-) 354 | 0.005272 |
| 7 2 1 1 | 1 1 1 1 | 1 1 | (-) 357 | -0.005029 |
| 7 2 1 1 | 2 1 1 1 | 2 1 | (-) 358 | 0.004419 |
| 7 2 1 1 | 3 1 1 1 | 3 1 | (-) 359 | 0.005052 |
| 7 2 1 1 | 1 1 2 1 | 4 1 | (-) 360 | -0.004192 |
| 7 2 1 1 | 1 2 2 2 | 4 4 | (-) 405 | -0.007593 |
| 7 2 1 1 | 3 2 2 2 | 6 4 | (-) 407 | 0.004651 |
| 8 2 2 1 | 1 1 1 1 | 7 1 | (-) 363 | 0.007805 |
| 5 2 3 1 | 3 1 1 1 | 10 1 | (-) 366 | -0.011893 |
| 5 2 3 1 | 4 1 1 1 | 11 1 | (-) 367 | -0.007144 |
| 5 2 3 1 | 5 1 1 1 | 12 1 | (-) 368 | 0.006974 |
| 5 2 3 1 | 1 2 1 1 | 8 2 | (-) 379 | 0.003731 |
| 5 2 3 1 | 3 1 1 2 | 10 3 | (+) 396 | 0.003796 |
| 5 2 3 1 | 4 1 1 2 | 11 3 | (+) 397 | -0.003459 |
| 5 2 3 1 | 6 1 1 2 | 13 3 | (-) 399 | -0.004070 |
| 3 2 5 1 | 1 1 1 2 | 14 3 | (-) 400 | 0.003921 |
| 7 1 1 2 | 3 1 1 1 | 3 5 | (-) 419 | -0.004756 |
| 7 1 1 2 | 2 4 1 1 | 2 8 | (-) 463 | -0.003305 |
| 7 1 1 2 | 1 5 1 1 | 1 9 | (+) 477 | 0.003356 |
| 7 1 1 2 | 1 5 2 1 | 4 9 | (-) 480 | 0.005197 |
| 5 1 3 2 | 1 3 1 1 | 8 7 | (-) 454 | -0.003789 |
| 5 1 3 2 | 5 3 1 1 | 12 7 | (+) 458 | -0.009310 |
| 5 1 3 2 | 5 3 1 1 | 12 7 | (-) 458 | 0.008788 |
| 5 1 3 2 | 6 3 1 1 | 13 7 | (+) 459 | -0.003948 |
| 5 1 3 2 | 6 3 1 1 | 13 7 | (-) 459 | -0.005588 |
| 5 1 3 2 | 4 4 1 1 | 11 8 | (+) 472 | 0.004173 |
| 5 1 3 2 | 1 5 1 1 | 8 9 | (+) 484 | 0.004399 |
| 5 1 3 2 | 1 5 1 1 | 8 9 | (-) 484 | -0.006324 |
| 3 1 5 2 | 1 2 1 1 | 14 6 | (-) 445 | 0.008911 |
| 3 1 5 2 | 2 2 1 1 | 15 6 | (-) 446 | -0.003529 |
| 7 4 1 3 | 2 1 2 1 | 5 10 | (-) 496 | -0.003671 |
| 5 6 3 5 | 1 3 1 1 | 8 13 | (+) 544 | -0.003360 |
| 5 6 3 5 | 6 3 1 1 | 13 13 | (-) 549 | 0.005272 |
| 8 1 1 1 | 1 1 1 2 | 1 6 | (+) 597 | -0.009477 |
| 8 1 1 1 | 1 1 1 2 | 1 6 | (-) 597 | 0.014851 |
| 8 1 1 1 | 1 1 2 2 | 2 6 | (+) 598 | -0.003349 |
| 8 1 1 1 | 1 1 2 2 | 2 6 | (-) 598 | 0.003754 |
| 8 1 1 1 | 1 2 1 2 | 1 7 | (-) 606 | -0.012809 |
| 8 1 1 1 | 1 2 2 2 | 2 7 | (-) 607 | 0.004822 |
| 8 1 1 1 | 1 4 1 2 | 1 9 | (-) 624 | -0.006876 |
| 7 1 2 1 | 3 5 1 1 | 5 5 | (+) 592 | 0.004765 |
| 7 1 2 1 | 1 1 1 2 | 3 6 | (-) 599 | 0.005200 |
| 7 1 2 1 | 2 1 1 2 | 4 6 | (+) 600 | 0.003653 |
| 7 1 2 1 | 2 1 1 2 | 4 6 | (-) 600 | -0.004810 |
| 7 1 2 1 | 1 2 1 2 | 3 7 | (-) 608 | 0.005915 |
| 7 1 2 1 | 2 2 1 2 | 4 7 | (-) 609 | 0.006492 |
| 7 1 2 1 | 1 3 1 2 | 3 8 | (+) 617 | -0.004056 |
| 7 1 2 1 | 1 3 1 2 | 3 8 | (-) 617 | 0.004435 |
| 7 1 2 1 | 2 3 1 2 | 4 8 | (+) 618 | -0.004484 |
| 7 1 2 1 | 2 3 1 2 | 4 8 | (-) 618 | 0.007165 |
| 7 1 2 1 | 1 4 1 2 | 3 9 | (-) 626 | -0.006524 |
| 7 1 2 1 | 2 4 1 2 | 4 9 | (-) 627 | 0.005331 |
| 6 1 3 1 | 1 5 1 1 | 6 5 | (-) 593 | 0.004350 |
| 6 1 3 1 | 2 5 1 1 | 7 5 | (+) 594 | 0.004734 |
| 6 1 3 1 | 2 5 1 1 | 7 5 | (-) 594 | 0.007158 |
| 6 1 3 1 | 3 5 1 1 | 8 5 | (+) 595 | -0.003641 |
| 6 1 3 1 | 1 1 1 2 | 6 6 | (-) 602 | -0.016000 |
| 6 1 3 1 | 2 1 1 2 | 7 6 | (-) 603 | 0.005645 |
| 6 1 3 1 | 3 1 1 2 | 8 6 | (-) 604 | -0.012538 |
| 6 1 3 1 | 3 3 1 2 | 8 8 | (-) 622 | -0.003499 |
| 4 1 5 1 | 1 1 1 2 | 9 6 | (-) 605 | 0.003990 |
| 8 2 1 2 | 1 2 2 1 | 2 12 | (+) 652 | 0.004765 |
| 7 2 2 2 | 1 2 1 1 | 3 12 | (-) 653 | 0.004350 |
| 7 2 2 2 | 2 2 1 1 | 4 12 | (+) 654 | -0.004734 |
| 7 2 2 2 | 2 2 1 1 | 4 12 | (-) 654 | -0.007158 |
| 7 2 2 2 | 3 2 1 1 | 5 12 | (+) 655 | -0.003641 |
| 6 2 3 2 | 2 2 1 1 | 7 12 | (+) 657 | -0.009477 |
| 6 2 3 2 | 2 2 1 1 | 7 12 | (-) 657 | 0.014851 |
| 6 2 3 2 | 3 2 1 1 | 8 12 | (+) 658 | -0.003349 |
| 6 2 3 2 | 3 2 1 1 | 8 12 | (-) 658 | 0.003754 |
| 4 2 5 2 | 1 2 1 1 | 9 12 | (-) 659 | -0.005200 |
| 8 3 1 3 | 1 1 1 1 | 1 13 | (+) 660 | 0.003653 |
| 8 3 1 3 | 1 1 1 1 | 1 13 | (-) 660 | -0.004810 |
| 8 3 1 3 | 1 2 1 1 | 1 14 | (-) 669 | -0.006492 |
| 7 3 2 3 | 1 1 1 1 | 3 13 | (+) 662 | 0.009350 |
| 7 3 2 3 | 1 1 1 1 | 3 13 | (-) 662 | -0.012538 |
| 7 3 2 3 | 2 1 1 1 | 4 13 | (-) 663 | 0.003990 |
| 7 3 2 3 | 3 1 1 1 | 5 13 | (-) 664 | -0.016000 |
| 6 3 3 3 | 1 1 1 1 | 6 13 | (-) 665 | 0.005645 |
| 6 3 3 3 | 2 1 1 1 | 7 13 | (-) 666 | -0.012809 |
| 6 3 3 3 | 3 1 1 1 | 8 13 | (-) 667 | 0.004822 |
| 4 3 5 3 | 1 1 1 1 | 9 13 | (-) 668 | 0.005915 |
| 4 3 5 3 | 1 2 1 1 | 9 14 | (+) 677 | -0.004056 |
| 4 3 5 3 | 1 2 1 1 | 9 14 | (-) 677 | 0.004435 |
| 8 5 1 5 | 1 1 1 1 | 1 15 | (+) 678 | -0.004484 |
| 8 5 1 5 | 1 1 1 1 | 1 15 | (-) 678 | 0.007165 |
| 8 5 1 5 | 1 2 1 1 | 1 16 | (-) 687 | 0.005331 |
| 7 5 2 5 | 3 1 1 1 | 5 15 | (+) 682 | 0.004356 |
| 7 5 2 5 | 3 1 1 1 | 5 15 | (-) 682 | -0.006876 |
| 6 5 3 5 | 1 1 1 1 | 6 15 | (+) 683 | -0.003652 |
| 6 5 3 5 | 2 1 1 1 | 7 15 | (-) 684 | -0.003499 |
| 4 5 5 5 | 1 1 1 1 | 9 15 | (-) 686 | -0.006524 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9785
Printed all single excitations greater than 0.199332
Printed all double excitations greater than 0.003267
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 : 98.7949 %
Double Excitation Contribution (+/-): 0.1747 % / 1.0304 %
||T1||/||T2|| : 9.0543
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 6 | | -0.692130 |
| 7 2 | 1 1 | 3 | | 0.692130 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 211 | 0.041490 |
| 7 2 1 1 | 2 2 2 2 | 5 4 | (-) 406 | -0.041490 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9806
Printed all single excitations greater than 0.198791
Printed all double excitations greater than 0.021955
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.822232
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.822222 22.373787
Converged root to diff. 0.000011 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 1 -106.894403813194074
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.3738 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3331 %
Double Excitation Contribution (+/-): 0.1373 % / 0.5296 %
||T1||/||T2|| : 12.2042
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 6 | | 0.689868 |
| 7 2 | 1 1 | 3 | | 0.689868 |
+-----------------------------------------------------------------------------+
| 7 3 3 2 | 1 2 1 1 | 16 4 | (+) 85 | -0.005219 |
| 1 3 5 2 | 1 2 1 1 | 19 4 | (-) 88 | -0.003877 |
| 1 3 5 2 | 3 2 1 1 | 21 4 | (-) 90 | -0.005259 |
| 5 2 1 3 | 3 1 1 1 | 3 5 | (-) 95 | 0.004059 |
| 5 2 1 3 | 5 1 1 1 | 5 5 | (-) 97 | 0.005159 |
| 5 2 1 3 | 1 2 1 1 | 1 6 | (+) 116 | 0.003652 |
| 5 2 1 3 | 1 2 1 1 | 1 6 | (-) 116 | 0.005159 |
| 5 2 1 3 | 3 2 1 1 | 3 6 | (-) 118 | 0.004059 |
| 6 2 2 3 | 2 1 1 1 | 14 5 | (+) 106 | -0.005219 |
| 6 2 2 3 | 2 2 1 1 | 14 6 | (-) 129 | 0.004434 |
| 7 2 3 3 | 1 1 1 1 | 16 5 | (+) 108 | -0.009350 |
| 7 2 3 3 | 2 1 1 1 | 17 5 | (-) 109 | -0.005259 |
| 7 2 3 3 | 1 2 1 1 | 16 6 | (-) 131 | 0.004434 |
| 1 2 5 3 | 1 1 1 1 | 19 5 | (-) 111 | -0.003877 |
| 1 2 5 3 | 5 1 1 1 | 23 5 | (+) 115 | -0.004356 |
| 1 2 5 3 | 4 2 1 1 | 22 6 | (-) 137 | 0.004626 |
| 5 8 1 5 | 1 1 1 1 | 1 7 | (-) 139 | 0.004626 |
| 6 3 1 1 | 1 1 1 1 | 1 1 | (-) 162 | -0.005029 |
| 6 3 1 1 | 2 1 1 1 | 2 1 | (-) 163 | 0.004419 |
| 6 3 1 1 | 3 1 1 1 | 3 1 | (-) 164 | 0.005052 |
| 6 3 1 1 | 1 1 2 1 | 4 1 | (-) 165 | -0.004192 |
| 6 3 1 1 | 2 1 2 1 | 5 1 | (-) 166 | -0.011893 |
| 6 3 1 1 | 3 2 1 1 | 3 2 | (-) 179 | 0.003731 |
| 6 3 1 1 | 3 2 2 2 | 6 4 | (-) 212 | 0.004651 |
| 5 3 2 1 | 2 1 1 1 | 8 1 | (-) 169 | -0.007805 |
| 5 3 2 1 | 5 1 1 1 | 11 1 | (-) 172 | -0.007144 |
| 5 3 2 1 | 6 1 1 1 | 12 1 | (-) 173 | 0.006974 |
| 5 3 2 1 | 4 1 1 2 | 10 3 | (+) 201 | 0.003796 |
| 5 3 2 1 | 5 1 1 2 | 11 3 | (+) 202 | -0.003459 |
| 8 3 3 1 | 1 1 1 2 | 13 3 | (-) 204 | -0.004070 |
| 2 3 5 1 | 1 1 1 2 | 14 3 | (-) 205 | -0.007593 |
| 2 3 5 1 | 2 1 1 2 | 15 3 | (-) 206 | 0.003921 |
| 6 4 1 2 | 3 1 1 1 | 3 5 | (-) 224 | -0.004756 |
| 6 1 1 3 | 1 2 2 1 | 4 7 | (-) 255 | -0.003305 |
| 6 1 1 3 | 3 3 1 1 | 3 8 | (+) 269 | 0.003356 |
| 6 1 1 3 | 2 4 1 1 | 2 9 | (-) 283 | 0.003671 |
| 5 1 2 3 | 5 1 1 1 | 11 6 | (-) 247 | 0.003789 |
| 5 1 2 3 | 1 3 1 1 | 7 8 | (-) 273 | -0.005197 |
| 5 1 2 3 | 4 3 1 1 | 10 8 | (+) 276 | 0.004399 |
| 5 1 2 3 | 4 3 1 1 | 10 8 | (-) 276 | -0.006324 |
| 8 1 3 3 | 1 2 1 1 | 13 7 | (+) 264 | 0.004173 |
| 2 1 5 3 | 1 1 1 1 | 14 6 | (+) 250 | -0.009310 |
| 2 1 5 3 | 1 1 1 1 | 14 6 | (-) 250 | 0.008788 |
| 2 1 5 3 | 2 1 1 1 | 15 6 | (+) 251 | -0.003948 |
| 2 1 5 3 | 2 1 1 1 | 15 6 | (-) 251 | -0.005588 |
| 6 7 1 5 | 2 2 1 1 | 2 12 | (-) 328 | 0.008911 |
| 6 7 1 5 | 3 2 1 1 | 3 12 | (-) 329 | -0.003529 |
| 5 7 2 5 | 3 3 1 1 | 9 13 | (+) 350 | -0.003360 |
| 8 7 3 5 | 1 3 1 1 | 13 13 | (-) 354 | 0.005272 |
| 7 2 1 1 | 1 1 1 1 | 1 1 | (-) 357 | -0.005029 |
| 7 2 1 1 | 2 1 1 1 | 2 1 | (-) 358 | 0.004419 |
| 7 2 1 1 | 3 1 1 1 | 3 1 | (-) 359 | 0.005052 |
| 7 2 1 1 | 1 1 2 1 | 4 1 | (-) 360 | -0.004192 |
| 7 2 1 1 | 1 2 2 2 | 4 4 | (-) 405 | -0.007593 |
| 7 2 1 1 | 3 2 2 2 | 6 4 | (-) 407 | 0.004651 |
| 8 2 2 1 | 1 1 1 1 | 7 1 | (-) 363 | 0.007805 |
| 5 2 3 1 | 3 1 1 1 | 10 1 | (-) 366 | -0.011893 |
| 5 2 3 1 | 4 1 1 1 | 11 1 | (-) 367 | -0.007144 |
| 5 2 3 1 | 5 1 1 1 | 12 1 | (-) 368 | 0.006974 |
| 5 2 3 1 | 1 2 1 1 | 8 2 | (-) 379 | 0.003731 |
| 5 2 3 1 | 3 1 1 2 | 10 3 | (+) 396 | 0.003796 |
| 5 2 3 1 | 4 1 1 2 | 11 3 | (+) 397 | -0.003459 |
| 5 2 3 1 | 6 1 1 2 | 13 3 | (-) 399 | -0.004070 |
| 3 2 5 1 | 1 1 1 2 | 14 3 | (-) 400 | 0.003921 |
| 7 1 1 2 | 3 1 1 1 | 3 5 | (-) 419 | -0.004756 |
| 7 1 1 2 | 2 4 1 1 | 2 8 | (-) 463 | -0.003305 |
| 7 1 1 2 | 1 5 1 1 | 1 9 | (+) 477 | 0.003356 |
| 7 1 1 2 | 1 5 2 1 | 4 9 | (-) 480 | 0.005197 |
| 5 1 3 2 | 1 3 1 1 | 8 7 | (-) 454 | -0.003789 |
| 5 1 3 2 | 5 3 1 1 | 12 7 | (+) 458 | -0.009310 |
| 5 1 3 2 | 5 3 1 1 | 12 7 | (-) 458 | 0.008788 |
| 5 1 3 2 | 6 3 1 1 | 13 7 | (+) 459 | -0.003948 |
| 5 1 3 2 | 6 3 1 1 | 13 7 | (-) 459 | -0.005588 |
| 5 1 3 2 | 4 4 1 1 | 11 8 | (+) 472 | 0.004173 |
| 5 1 3 2 | 1 5 1 1 | 8 9 | (+) 484 | 0.004399 |
| 5 1 3 2 | 1 5 1 1 | 8 9 | (-) 484 | -0.006324 |
| 3 1 5 2 | 1 2 1 1 | 14 6 | (-) 445 | 0.008911 |
| 3 1 5 2 | 2 2 1 1 | 15 6 | (-) 446 | -0.003529 |
| 7 4 1 3 | 2 1 2 1 | 5 10 | (-) 496 | -0.003671 |
| 5 6 3 5 | 1 3 1 1 | 8 13 | (+) 544 | -0.003360 |
| 5 6 3 5 | 6 3 1 1 | 13 13 | (-) 549 | 0.005272 |
| 8 1 1 1 | 1 1 1 2 | 1 6 | (+) 597 | -0.009477 |
| 8 1 1 1 | 1 1 1 2 | 1 6 | (-) 597 | 0.014851 |
| 8 1 1 1 | 1 1 2 2 | 2 6 | (+) 598 | -0.003349 |
| 8 1 1 1 | 1 1 2 2 | 2 6 | (-) 598 | 0.003754 |
| 8 1 1 1 | 1 2 1 2 | 1 7 | (-) 606 | -0.012809 |
| 8 1 1 1 | 1 2 2 2 | 2 7 | (-) 607 | 0.004822 |
| 8 1 1 1 | 1 4 1 2 | 1 9 | (-) 624 | -0.006876 |
| 7 1 2 1 | 3 5 1 1 | 5 5 | (+) 592 | 0.004765 |
| 7 1 2 1 | 1 1 1 2 | 3 6 | (-) 599 | 0.005200 |
| 7 1 2 1 | 2 1 1 2 | 4 6 | (+) 600 | 0.003653 |
| 7 1 2 1 | 2 1 1 2 | 4 6 | (-) 600 | -0.004810 |
| 7 1 2 1 | 1 2 1 2 | 3 7 | (-) 608 | 0.005915 |
| 7 1 2 1 | 2 2 1 2 | 4 7 | (-) 609 | 0.006492 |
| 7 1 2 1 | 1 3 1 2 | 3 8 | (+) 617 | -0.004056 |
| 7 1 2 1 | 1 3 1 2 | 3 8 | (-) 617 | 0.004435 |
| 7 1 2 1 | 2 3 1 2 | 4 8 | (+) 618 | -0.004484 |
| 7 1 2 1 | 2 3 1 2 | 4 8 | (-) 618 | 0.007165 |
| 7 1 2 1 | 1 4 1 2 | 3 9 | (-) 626 | -0.006524 |
| 7 1 2 1 | 2 4 1 2 | 4 9 | (-) 627 | 0.005331 |
| 6 1 3 1 | 1 5 1 1 | 6 5 | (-) 593 | 0.004350 |
| 6 1 3 1 | 2 5 1 1 | 7 5 | (+) 594 | 0.004734 |
| 6 1 3 1 | 2 5 1 1 | 7 5 | (-) 594 | 0.007158 |
| 6 1 3 1 | 3 5 1 1 | 8 5 | (+) 595 | -0.003641 |
| 6 1 3 1 | 1 1 1 2 | 6 6 | (-) 602 | -0.016000 |
| 6 1 3 1 | 2 1 1 2 | 7 6 | (-) 603 | 0.005645 |
| 6 1 3 1 | 3 1 1 2 | 8 6 | (-) 604 | -0.012538 |
| 6 1 3 1 | 3 3 1 2 | 8 8 | (-) 622 | -0.003499 |
| 4 1 5 1 | 1 1 1 2 | 9 6 | (-) 605 | 0.003990 |
| 8 2 1 2 | 1 2 2 1 | 2 12 | (+) 652 | 0.004765 |
| 7 2 2 2 | 1 2 1 1 | 3 12 | (-) 653 | 0.004350 |
| 7 2 2 2 | 2 2 1 1 | 4 12 | (+) 654 | -0.004734 |
| 7 2 2 2 | 2 2 1 1 | 4 12 | (-) 654 | -0.007158 |
| 7 2 2 2 | 3 2 1 1 | 5 12 | (+) 655 | -0.003641 |
| 6 2 3 2 | 2 2 1 1 | 7 12 | (+) 657 | -0.009477 |
| 6 2 3 2 | 2 2 1 1 | 7 12 | (-) 657 | 0.014851 |
| 6 2 3 2 | 3 2 1 1 | 8 12 | (+) 658 | -0.003349 |
| 6 2 3 2 | 3 2 1 1 | 8 12 | (-) 658 | 0.003754 |
| 4 2 5 2 | 1 2 1 1 | 9 12 | (-) 659 | -0.005200 |
| 8 3 1 3 | 1 1 1 1 | 1 13 | (+) 660 | 0.003653 |
| 8 3 1 3 | 1 1 1 1 | 1 13 | (-) 660 | -0.004810 |
| 8 3 1 3 | 1 2 1 1 | 1 14 | (-) 669 | -0.006492 |
| 7 3 2 3 | 1 1 1 1 | 3 13 | (+) 662 | 0.009350 |
| 7 3 2 3 | 1 1 1 1 | 3 13 | (-) 662 | -0.012538 |
| 7 3 2 3 | 2 1 1 1 | 4 13 | (-) 663 | 0.003990 |
| 7 3 2 3 | 3 1 1 1 | 5 13 | (-) 664 | -0.016000 |
| 6 3 3 3 | 1 1 1 1 | 6 13 | (-) 665 | 0.005645 |
| 6 3 3 3 | 2 1 1 1 | 7 13 | (-) 666 | -0.012809 |
| 6 3 3 3 | 3 1 1 1 | 8 13 | (-) 667 | 0.004822 |
| 4 3 5 3 | 1 1 1 1 | 9 13 | (-) 668 | 0.005915 |
| 4 3 5 3 | 1 2 1 1 | 9 14 | (+) 677 | -0.004056 |
| 4 3 5 3 | 1 2 1 1 | 9 14 | (-) 677 | 0.004435 |
| 8 5 1 5 | 1 1 1 1 | 1 15 | (+) 678 | -0.004484 |
| 8 5 1 5 | 1 1 1 1 | 1 15 | (-) 678 | 0.007165 |
| 8 5 1 5 | 1 2 1 1 | 1 16 | (-) 687 | 0.005331 |
| 7 5 2 5 | 3 1 1 1 | 5 15 | (+) 682 | 0.004356 |
| 7 5 2 5 | 3 1 1 1 | 5 15 | (-) 682 | -0.006876 |
| 6 5 3 5 | 1 1 1 1 | 6 15 | (+) 683 | -0.003652 |
| 6 5 3 5 | 2 1 1 1 | 7 15 | (-) 684 | -0.003499 |
| 4 5 5 5 | 1 1 1 1 | 9 15 | (-) 686 | -0.006524 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9785
Printed all single excitations greater than 0.199332
Printed all double excitations greater than 0.003267
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -107.4802994118
Total MP2 energy: -107.6968272682
Total CC2 energy: -107.6974968389
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.8938305 | 24.32236 | 196173.108 | 97.45 |
| ^1Ag | 2 | 0.9748253 | 26.52634 | 213949.414 | 96.64 |
| ^1Ag | 3 | 1.1016987 | 29.97875 | 241794.920 | 96.98 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.7907462 | 21.51730 | 173548.738 | 99.59 |
| ^3Ag | 2 | 0.9571947 | 26.04659 | 210079.942 | 98.74 |
| ^3Ag | 3 | 1.0137444 | 27.58539 | 222491.174 | 99.03 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.6764371 | 18.40679 | 148460.774 | 97.27 |
| ^1B3u | 2 | 0.9121613 | 24.82117 | 200196.257 | 97.44 |
| ^1B3u | 3 | 1.2138644 | 33.03093 | 266412.446 | 97.49 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.5704311 | 15.52222 | 125195.159 | 99.39 |
| ^3B3u | 2 | 0.8836813 | 24.04619 | 193945.616 | 99.26 |
| ^3B3u | 3 | 1.1948416 | 32.51329 | 262237.414 | 99.32 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.6764371 | 18.40679 | 148460.774 | 97.27 |
| ^1B2u | 2 | 0.9121613 | 24.82117 | 200196.257 | 97.44 |
| ^1B2u | 3 | 1.2138644 | 33.03093 | 266412.446 | 97.49 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.5704311 | 15.52222 | 125195.159 | 99.39 |
| ^3B2u | 2 | 0.8836813 | 24.04619 | 193945.616 | 99.26 |
| ^3B2u | 3 | 1.1948416 | 32.51329 | 262237.414 | 99.32 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 1.1448659 | 31.15339 | 251269.014 | 98.10 |
| ^1B1g | 2 | 1.1498523 | 31.28907 | 252363.410 | 98.19 |
| ^1B1g | 3 | 1.7834841 | 48.53107 | 391429.519 | 96.69 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 1.1228622 | 30.55464 | 246439.773 | 99.48 |
| ^3B1g | 2 | 1.1514078 | 31.33140 | 252704.792 | 99.42 |
| ^3B1g | 3 | 1.7666115 | 48.07194 | 387726.409 | 99.36 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.8661801 | 23.56996 | 190104.564 | 98.06 |
| ^1B1u | 2 | 0.8685280 | 23.63385 | 190619.858 | 97.28 |
| ^1B1u | 3 | 0.9611776 | 26.15497 | 210954.099 | 97.08 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.7767221 | 21.13568 | 170470.791 | 99.61 |
| ^3B1u | 2 | 0.8062968 | 21.94045 | 176961.688 | 99.51 |
| ^3B1u | 3 | 0.8249729 | 22.44866 | 181060.629 | 99.53 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.6419959 | 17.46960 | 140901.810 | 97.27 |
| ^1B2g | 2 | 0.8981285 | 24.43932 | 197116.409 | 97.58 |
| ^1B2g | 3 | 1.1499938 | 31.29292 | 252394.455 | 96.99 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.5776029 | 15.71737 | 126769.182 | 99.33 |
| ^3B2g | 2 | 0.8842966 | 24.06293 | 194080.663 | 99.32 |
| ^3B2g | 3 | 1.1348591 | 30.88109 | 249072.785 | 99.08 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.6419959 | 17.46960 | 140901.810 | 97.27 |
| ^1B3g | 2 | 0.8981285 | 24.43932 | 197116.409 | 97.58 |
| ^1B3g | 3 | 1.1499938 | 31.29292 | 252394.455 | 96.99 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.5776029 | 15.71737 | 126769.182 | 99.33 |
| ^3B3g | 2 | 0.8842966 | 24.06293 | 194080.663 | 99.32 |
| ^3B3g | 3 | 1.1348591 | 30.88109 | 249072.785 | 99.08 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.8595550 | 23.38968 | 188650.508 | 98.39 |
| ^1Au | 2 | 0.8661807 | 23.56998 | 190104.689 | 98.06 |
| ^1Au | 3 | 1.5999206 | 43.53605 | 351141.977 | 96.79 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.8249734 | 22.44867 | 181060.732 | 99.53 |
| ^3Au | 2 | 0.8582430 | 23.35398 | 188362.568 | 99.38 |
| ^3Au | 3 | 1.5683779 | 42.67773 | 344219.163 | 99.06 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -106.8036663826
2 ^1Ag -106.7226715707
3 ^1Ag -106.5957981123
1 ^3Ag -106.9067505982
2 ^3Ag -106.7403021832
3 ^3Ag -106.6837524488
1 ^1B3u -107.0210597759
2 ^1B3u -106.7853355669
3 ^1B3u -106.4836324065
1 ^3B3u -107.1270657157
2 ^3B3u -106.8138155813
3 ^3B3u -106.5026552533
1 ^1B2u -107.0210597759
2 ^1B2u -106.7853355669
3 ^1B2u -106.4836324065
1 ^3B2u -107.1270657157
2 ^3B2u -106.8138155813
3 ^3B2u -106.5026552533
1 ^1B1g -106.5526309629
2 ^1B1g -106.5476445246
3 ^1B1g -105.9140127046
1 ^3B1g -106.5746346049
2 ^3B1g -106.5460890738
3 ^3B1g -105.9308853184
1 ^1B1u -106.8313167050
2 ^1B1u -106.8289688542
3 ^1B1u -106.7363192332
1 ^3B1u -106.9207747564
2 ^3B1u -106.8912000526
3 ^3B1u -106.8725239047
1 ^1B2g -107.0555009476
2 ^1B2g -106.7993683867
3 ^1B2g -106.5475030734
1 ^3B2g -107.1198939404
2 ^3B2g -106.8132002642
3 ^3B2g -106.5626377193
1 ^1B3g -107.0555009476
2 ^1B3g -106.7993683867
3 ^1B3g -106.5475030734
1 ^3B3g -107.1198939404
2 ^3B3g -106.8132002642
3 ^3B3g -106.5626377193
1 ^1Au -106.8379418702
2 ^1Au -106.8313161353
3 ^1Au -106.0975762571
1 ^3Au -106.8725234361
2 ^3Au -106.8392538242
3 ^3Au -106.1291189173
Total SCF energy: -107.4802994118
Total RSTAR energy: -107.6974968389
Total CCSD energy: -107.7121762471
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.8879232 | 24.16162 | 194876.625 | 96.05 |
| ^1Ag | 2 | 0.9708959 | 26.41942 | 213087.009 | 95.43 |
| ^1Ag | 3 | 1.0921270 | 29.71829 | 239694.174 | 95.36 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.7887608 | 21.46327 | 173112.985 | 99.40 |
| ^3Ag | 2 | 0.9550332 | 25.98778 | 209605.568 | 98.52 |
| ^3Ag | 3 | 1.0089936 | 27.45611 | 221448.504 | 98.65 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.6704729 | 18.24449 | 147151.784 | 95.65 |
| ^1B3u | 2 | 0.9042761 | 24.60660 | 198465.657 | 96.03 |
| ^1B3u | 3 | 1.2041405 | 32.76633 | 264278.284 | 95.77 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.5683023 | 15.46429 | 124727.932 | 99.17 |
| ^3B3u | 2 | 0.8767254 | 23.85691 | 192418.983 | 98.92 |
| ^3B3u | 3 | 1.1864908 | 32.28606 | 260404.637 | 98.93 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.6704729 | 18.24449 | 147151.784 | 95.65 |
| ^1B2u | 2 | 0.9042761 | 24.60660 | 198465.657 | 96.03 |
| ^1B2u | 3 | 1.2041405 | 32.76633 | 264278.284 | 95.77 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.5683023 | 15.46429 | 124727.932 | 99.17 |
| ^3B2u | 2 | 0.8767254 | 23.85691 | 192418.983 | 98.92 |
| ^3B2u | 3 | 1.1864908 | 32.28606 | 260404.637 | 98.93 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 1.1340562 | 30.85924 | 248896.573 | 96.70 |
| ^1B1g | 2 | 1.1378035 | 30.96121 | 249719.006 | 96.59 |
| ^1B1g | 3 | 1.2359232 | 33.63118 | 271253.788 | 0.57 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 1.1126410 | 30.27650 | 244196.474 | 99.10 |
| ^3B1g | 2 | 1.1393548 | 31.00342 | 250059.470 | 98.99 |
| ^3B1g | 3 | 1.2083333 | 32.88042 | 265198.504 | 0.00 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.8594540 | 23.38693 | 188628.337 | 96.63 |
| ^1B1u | 2 | 0.8631343 | 23.48708 | 189436.082 | 95.84 |
| ^1B1u | 3 | 0.9563603 | 26.02389 | 209896.821 | 95.74 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.7733717 | 21.04451 | 169735.467 | 99.49 |
| ^3B1u | 2 | 0.8024463 | 21.83567 | 176116.594 | 99.26 |
| ^3B1u | 3 | 0.8220911 | 22.37024 | 180428.131 | 99.40 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.6376400 | 17.35107 | 139945.794 | 95.96 |
| ^1B2g | 2 | 0.8923926 | 24.28324 | 195857.545 | 96.13 |
| ^1B2g | 3 | 1.1409908 | 31.04794 | 250418.523 | 95.26 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.5752153 | 15.65240 | 126245.156 | 99.12 |
| ^3B2g | 2 | 0.8789807 | 23.91828 | 192913.968 | 99.00 |
| ^3B2g | 3 | 1.1270745 | 30.66926 | 247364.252 | 98.68 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.6376400 | 17.35107 | 139945.794 | 95.96 |
| ^1B3g | 2 | 0.8923926 | 24.28324 | 195857.545 | 96.13 |
| ^1B3g | 3 | 1.1409908 | 31.04794 | 250418.523 | 95.26 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.5752153 | 15.65240 | 126245.156 | 99.12 |
| ^3B3g | 2 | 0.8789807 | 23.91828 | 192913.968 | 99.00 |
| ^3B3g | 3 | 1.1270745 | 30.66926 | 247364.252 | 98.68 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.8567647 | 23.31375 | 188038.110 | 97.81 |
| ^1Au | 2 | 0.8594539 | 23.38693 | 188628.337 | 96.63 |
| ^1Au | 3 | 1.3962786 | 37.99467 | 306447.720 | 0.05 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.8220907 | 22.37023 | 180428.056 | 99.40 |
| ^3Au | 2 | 0.8504333 | 23.14147 | 186648.541 | 98.98 |
| ^3Au | 3 | 1.2307583 | 33.49064 | 270120.219 | 2.25 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -106.8242530008
2 ^1Ag -106.7412803854
3 ^1Ag -106.6200492238
1 ^3Ag -106.9234154438
2 ^3Ag -106.7571429996
3 ^3Ag -106.7031826120
1 ^1B3u -107.0417033789
2 ^1B3u -106.8079001701
3 ^1B3u -106.5080357728
1 ^3B3u -107.1438739704
2 ^3B3u -106.8354508430
3 ^3B3u -106.5256854091
1 ^1B2u -107.0417033789
2 ^1B2u -106.8079001701
3 ^1B2u -106.5080357728
1 ^3B2u -107.1438739704
2 ^3B2u -106.8354508430
3 ^3B2u -106.5256854091
1 ^1B1g -106.5781200080
2 ^1B1g -106.5743727252
3 ^1B1g -106.4762530384
1 ^3B1g -106.5995352356
2 ^3B1g -106.5728214581
3 ^3B1g -106.5038429442
1 ^1B1u -106.8527222967
2 ^1B1u -106.8490419424
3 ^1B1u -106.7558159514
1 ^3B1u -106.9388045483
2 ^3B1u -106.9097299925
3 ^3B1u -106.8900851848
1 ^1B2g -107.0745362869
2 ^1B2g -106.8197836006
3 ^1B2g -106.5711854909
1 ^3B2g -107.1369609879
2 ^3B2g -106.8331955242
3 ^3B2g -106.5851017761
1 ^1B3g -107.0745362869
2 ^1B3g -106.8197836006
3 ^1B3g -106.5711854909
1 ^3B3g -107.1369609879
2 ^3B3g -106.8331955242
3 ^3B3g -106.5851017761
1 ^1Au -106.8554115717
2 ^1Au -106.8527222974
3 ^1Au -106.3158976838
1 ^3Au -106.8900855260
2 ^3Au -106.8617429129
3 ^3Au -106.4814179602
Total SCF energy: -107.4802994118
Total RSTAR energy: -107.7121762471
Total CC3 energy: -107.7166253803
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.8884511 | 24.17598 | 194992.474 | 95.49 |
| ^1Ag | 2 | 0.9714224 | 26.43375 | 213202.577 | 94.54 |
| ^1Ag | 3 | 1.0914115 | 29.69882 | 239537.133 | 94.42 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.7896006 | 21.48612 | 173297.293 | 99.33 |
| ^3Ag | 2 | 0.9560080 | 26.01430 | 209819.493 | 98.21 |
| ^3Ag | 3 | 1.0090283 | 27.45706 | 221456.119 | 98.36 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.6708729 | 18.25538 | 147239.581 | 95.06 |
| ^1B3u | 2 | 0.9049550 | 24.62508 | 198614.654 | 95.45 |
| ^1B3u | 3 | 1.2019981 | 32.70803 | 263808.086 | 94.94 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.5692202 | 15.48927 | 124929.391 | 99.08 |
| ^3B3u | 2 | 0.8775128 | 23.87834 | 192591.792 | 98.77 |
| ^3B3u | 3 | 1.1848371 | 32.24106 | 260041.684 | 98.72 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.6708729 | 18.25538 | 147239.581 | 95.06 |
| ^1B2u | 2 | 0.9049550 | 24.62508 | 198614.654 | 95.45 |
| ^1B2u | 3 | 1.2019981 | 32.70803 | 263808.086 | 94.94 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.5692202 | 15.48927 | 124929.391 | 99.08 |
| ^3B2u | 2 | 0.8775128 | 23.87834 | 192591.792 | 98.77 |
| ^3B2u | 3 | 1.1848371 | 32.24106 | 260041.684 | 98.72 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 1.1324663 | 30.81597 | 248547.611 | 96.23 |
| ^1B1g | 2 | 1.1363088 | 30.92054 | 249390.963 | 96.08 |
| ^1B1g | 3 | 1.1658149 | 31.72344 | 255866.799 | 0.45 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 1.1113428 | 30.24117 | 243911.540 | 98.96 |
| ^3B1g | 2 | 1.1373486 | 30.94883 | 249619.167 | 61.36 |
| ^3B1g | 3 | 1.1379224 | 30.96444 | 249745.095 | 87.92 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.8578737 | 23.34393 | 188281.512 | 96.05 |
| ^1B1u | 2 | 0.8631041 | 23.48626 | 189429.460 | 95.29 |
| ^1B1u | 3 | 0.9561495 | 26.01815 | 209850.566 | 95.07 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.7743902 | 21.07223 | 169958.999 | 99.44 |
| ^3B1u | 2 | 0.8023963 | 21.83431 | 176105.633 | 99.16 |
| ^3B1u | 3 | 0.8222364 | 22.37419 | 180460.029 | 99.33 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.6385738 | 17.37648 | 140150.744 | 95.41 |
| ^1B2g | 2 | 0.8932341 | 24.30614 | 196042.213 | 95.60 |
| ^1B2g | 3 | 1.1389981 | 30.99372 | 249981.194 | 94.29 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.5759069 | 15.67122 | 126396.955 | 99.02 |
| ^3B2g | 2 | 0.8798141 | 23.94096 | 193096.869 | 98.87 |
| ^3B2g | 3 | 1.1257330 | 30.63275 | 247069.824 | 98.40 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.6385738 | 17.37648 | 140150.744 | 95.41 |
| ^1B3g | 2 | 0.8932341 | 24.30614 | 196042.213 | 95.60 |
| ^1B3g | 3 | 1.1389981 | 30.99372 | 249981.194 | 94.29 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.5759069 | 15.67122 | 126396.955 | 99.02 |
| ^3B3g | 2 | 0.8798141 | 23.94096 | 193096.869 | 98.87 |
| ^3B3g | 3 | 1.1257330 | 30.63275 | 247069.824 | 98.40 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.8562608 | 23.30004 | 187927.527 | 97.59 |
| ^1Au | 2 | 0.8578751 | 23.34397 | 188281.826 | 96.05 |
| ^1Au | 3 | 1.3143317 | 35.76479 | 288462.465 | 0.01 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.8222216 | 22.37379 | 180456.774 | 99.33 |
| ^3Au | 2 | 0.8486008 | 23.09160 | 186246.341 | 98.79 |
| ^3Au | 3 | 1.1616918 | 31.61124 | 254961.871 | 1.70 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -106.8281742876
2 ^1Ag -106.7452029558
3 ^1Ag -106.6252138869
1 ^3Ag -106.9270248088
2 ^3Ag -106.7606174194
3 ^3Ag -106.7075970513
1 ^1B3u -107.0457524789
2 ^1B3u -106.8116704238
3 ^1B3u -106.5146272872
1 ^3B3u -107.1474051862
2 ^3B3u -106.8391125995
3 ^3B3u -106.5317882753
1 ^1B2u -107.0457524789
2 ^1B2u -106.8116704238
3 ^1B2u -106.5146272872
1 ^3B2u -107.1474051862
2 ^3B2u -106.8391125995
3 ^3B2u -106.5317882753
1 ^1B1g -106.5841591292
2 ^1B1g -106.5803165344
3 ^1B1g -106.5508104529
1 ^3B1g -106.6052826212
2 ^3B1g -106.5792767578
3 ^3B1g -106.5787029883
1 ^1B1u -106.8587516806
2 ^1B1u -106.8535212475
3 ^1B1u -106.7604758394
1 ^3B1u -106.9422351923
2 ^3B1u -106.9142290685
3 ^3B1u -106.8943889812
1 ^1B2g -107.0780516003
2 ^1B2g -106.8233913252
3 ^1B2g -106.5776272450
1 ^3B2g -107.1407184746
2 ^3B2g -106.8368113029
3 ^3B2g -106.5908924198
1 ^1B3g -107.0780516003
2 ^1B3g -106.8233913252
3 ^1B3g -106.5776272450
1 ^3B3g -107.1407184746
2 ^3B3g -106.8368113029
3 ^3B3g -106.5908924198
1 ^1Au -106.8603645564
2 ^1Au -106.8587502520
3 ^1Au -106.4022936709
1 ^3Au -106.8944038132
2 ^3Au -106.8680246052
3 ^3Au -106.5549336066
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 822.895 155.105
Date and time (Linux) : Wed Oct 9 09:05:34 2019
Host name : nazare077.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 13 minutes 43 seconds
Total wall time used in DALTON: 2 minutes 35 seconds
Date and time (Linux) : Wed Oct 9 09:05:34 2019
Host name : nazare077.cluster
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