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BSE-PES/Data/diatomics/N2/DZ-FC/n2_n2-14.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 09:05:09 2019
Host name : nazare014.cluster
* Work memory size : 6400000000 = 47.684 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/N2/DZ-FC
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
.FREEZE
2 0
*CCEXCI
.NCCEXCI
3 3 3 3 3 3 3 3
3 3 3 3 3 3 3 3
**END OF DALTON INPUT
Content of the .mol file
----------------------------
BASIS
cc-pVDZ
N2/Scan
Dalton Run w/o symmetry
AtomTypes=1 Charge=0 Cartesian
Charge=7.0 Atoms=2
N 0.0000000 0.0000000000 0.000
N 0.00000000 0.0000000000 1.400
*******************************************************************
*********** 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 0.70000000 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 0.7000000000
N / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -0.7000000000
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: 0.740848 0.000000
Max interatomic separation is 0.7408 Angstrom ( 1.4000 Bohr)
between atoms 2 and 1, "N _2" and "N _1".
Min YX interatomic separation is 0.7408 Angstrom ( 1.4000 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 0.740848
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 3.842835 0.000000 1.000000 0.000000
IC 3.842835 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 131512.03 MHz ( 4.386769 cm-1)
@ Nuclear repulsion energy : 35.000000000000 Hartree
Symmetry Orbitals
-----------------
Number of orbitals in each symmetry: 8 3 3 1 8 3 3 1
Symmetry Ag ( 1)
1 N s 1 + 2
2 N s 3 + 4
3 N s 5 + 6
4 N pz 11 - 12
5 N pz 17 - 18
6 N dxx 19 + 20
7 N dyy 25 + 26
8 N dzz 29 + 30
Symmetry B3u( 2)
9 N px 7 + 8
10 N px 13 + 14
11 N dxz 23 - 24
Symmetry B2u( 3)
12 N py 9 + 10
13 N py 15 + 16
14 N dyz 27 - 28
Symmetry B1g( 4)
15 N dxy 21 + 22
Symmetry B1u( 5)
16 N s 1 - 2
17 N s 3 - 4
18 N s 5 - 6
19 N pz 11 + 12
20 N pz 17 + 18
21 N dxx 19 - 20
22 N dyy 25 - 26
23 N dzz 29 - 30
Symmetry B2g( 6)
24 N px 7 - 8
25 N px 13 - 14
26 N dxz 23 + 24
Symmetry B3g( 7)
27 N py 9 - 10
28 N py 15 - 16
29 N dyz 27 + 28
Symmetry Au ( 8)
30 N dxy 21 - 22
Symmetries of electric field: B3u(2) B2u(3) B1u(5)
Symmetries of magnetic field: B3g(7) B2g(6) B1g(4)
.---------------------------------------.
| Starting in Integral Section (HERMIT) |
`---------------------------------------'
***************************************************************************************
****************** Output from **INTEGRALS input processing (HERMIT) ******************
***************************************************************************************
*************************************************************************
****************** Output from HERMIT input processing ******************
*************************************************************************
Default print level: 1
* Nuclear model: Point charge
Calculation of one- and two-electron Hamiltonian integrals.
The following one-electron property integrals are calculated as requested:
- overlap integrals
- dipole length integrals
- Geometrical derivatives of overlap integrals
- Geometrical derivatives of one-electron Hamiltonian integrals
Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000
Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000
Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000
Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000
************************************************************************
************************** Output from HERINT **************************
************************************************************************
Nuclear contribution to dipole moments
--------------------------------------
All dipole components are zero by symmetry
Threshold for neglecting two-electron integrals: 1.00D-12
HERMIT - Number of two-electron integrals written: 15467 ( 14.3% )
HERMIT - Megabytes written: 0.179
Total CPU time used in HERMIT: 0.05 seconds
Total wall time used in HERMIT: 0.04 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
-15.872666 -1.439216 -0.347950
Huckel EHT eigenvalues for symmetry : 2
-0.730317
Huckel EHT eigenvalues for symmetry : 3
-0.730317
Huckel EHT eigenvalues for symmetry : 5
-15.739831 -0.777219 -0.100718
Huckel EHT eigenvalues for symmetry : 6
-0.287083
Huckel EHT eigenvalues for symmetry : 7
-0.287083
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Oct 9 09:05:09 2019
Host name : nazare014.cluster
Title lines from ".mol" input file:
N2/Scan
Dalton Run w/o symmetry
Print level on unit LUPRI = 2 is 0
Print level on unit LUW4 = 2 is 5
@ (Integral direct) CC calculation.
@ This is a combination run starting with
@ a restricted, closed shell Hartree-Fock calculation
Initial molecular orbitals are obtained according to
".MOSTART EHT " input option
Wave function specification
============================
For the specification of the Coupled Cluster: see later.
@ Wave function type --- CC ---
@ Number of closed shell electrons 14
@ Number of electrons in active shells 0
@ Total charge of the molecule 0
@ Spin multiplicity and 2 M_S 1 0
@ Total number of symmetries 8 (point group: D2h)
@ Reference state symmetry 1 (irrep name : Ag )
Orbital specifications
======================
@ Abelian symmetry species All | 1 2 3 4 5 6 7 8
@ | Ag B3u B2u B1g B1u B2g B3g Au
--- | --- --- --- --- --- --- --- ---
@ Total number of orbitals 30 | 8 3 3 1 8 3 3 1
@ Number of basis functions 30 | 8 3 3 1 8 3 3 1
** Automatic occupation of RHF orbitals **
-- Initial occupation of symmetries is determined from extended Huckel guess.
-- Initial occupation of symmetries is :
@ Occupied SCF orbitals 7 | 3 1 1 0 2 0 0 0
Maximum number of Fock iterations 0
Maximum number of DIIS iterations 60
Maximum number of QC-SCF iterations 60
Threshold for SCF convergence 1.00D-06
Changes of defaults for CC:
---------------------------
-Iterative triple excitations included
-Implicit frozen core calculation
-Excitation energies calculated
***********************************************
***** DIIS acceleration of SCF iterations *****
***********************************************
C1-DIIS algorithm; max error vectors = 8
Automatic occupation of symmetries with 14 electrons.
Iter Total energy Error norm Delta(E) SCF occupation
-----------------------------------------------------------------------------
Calculating AOSUPINT
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
Threshold for discarding integrals : 1.00D-12 )
@ 1 -107.262865358 4.11D+00 -1.07D+02 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 1.973733
@ MULPOP N _1 0.00; N _2 0.00;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -107.976032280 8.42D-01 -7.13D-01 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 1.940485
@ MULPOP N _1 0.00; N _2 0.00;
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 3 -108.006242773 1.57D-01 -3.02D-02 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 1.950665
@ MULPOP N _1 0.00; N _2 0.00;
3 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 4 -108.008230839 2.44D-02 -1.99D-03 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 1.950823
@ MULPOP N _1 0.00; N _2 0.00;
-----------------------------------------------------------------------------
@ 5 -108.008288835 2.46D-03 -5.80D-05 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 1.950894
@ MULPOP N _1 0.00; N _2 0.00;
-----------------------------------------------------------------------------
@ 6 -108.008289526 2.81D-04 -6.91D-07 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 1.950897
@ MULPOP N _1 -0.00; N _2 -0.00;
-----------------------------------------------------------------------------
@ 7 -108.008289533 1.49D-05 -7.71D-09 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 1.950898
@ MULPOP N _1 0.00; N _2 0.00;
-----------------------------------------------------------------------------
@ 8 -108.008289533 5.45D-07 -1.53D-11 3 1 1 0 2 0 0 0
@ *** DIIS converged in 8 iterations !
@ Converged SCF energy, gradient: -108.008289533457 5.45D-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 -15.65442868 -1.67820284 -0.64565572 0.72333389 0.88116573
1.68491468 2.92664094 3.83494146
2 B3u -0.83300527 0.72725871 2.38496280
3 B2u -0.83300527 0.72725871 2.38496280
4 B1g 1.68491468
5 B1u -15.59151555 -0.64021143 0.62866736 1.55510092 2.27633598
2.60190994 4.72602132 6.26781790
6 B2g 0.39737260 1.20160069 3.58181334
7 B3g 0.39737260 1.20160069 3.58181334
8 Au 2.60190994
E(LUMO) : 0.39737260 au (symmetry 6)
- E(HOMO) : -0.64021143 au (symmetry 5)
------------------------------------------
gap : 1.03758403 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: -108.008289533457
@ Nuclear repulsion: 35.000000000000
@ Electronic energy: -143.008289533457
@ Final gradient norm: 0.000000544729
Date and time (Linux) : Wed Oct 9 09:05:09 2019
Host name : nazare014.cluster
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
File label for MO orbitals: 9Oct19 FOCKDIIS
(Only coefficients > 0.0100 are printed.)
Molecular orbitals for symmetry species 1 (Ag )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :s 0.7023 -0.1037 0.0459 -0.1314 -0.2871 -0.0000 0.5888
2 N :s 0.0023 0.5675 0.2656 -0.4790 -1.2936 -0.0000 1.2318
3 N :s 0.0022 -0.2003 0.2102 0.1524 1.8617 0.0000 -1.3124
4 N :pz -0.0098 -0.4579 0.7061 0.5094 -0.4162 -0.0000 0.0167
5 N :pz 0.0043 0.1935 -0.1360 -1.5955 0.1664 -0.0000 0.9326
6 N :dxx -0.0021 -0.0086 0.0079 -0.0102 -0.1152 -0.2937 0.4184
7 N :dyy -0.0021 -0.0086 0.0079 -0.0102 -0.1152 0.2937 0.4184
8 N :dzz 0.0016 0.0381 -0.0367 0.0135 -0.2345 0.0000 -0.4683
Orbital 8
1 N :s 0.8481
2 N :s 3.9486
3 N :s -1.6146
4 N :pz 0.3570
5 N :pz 0.1235
6 N :dxx -0.3781
7 N :dyy -0.3781
8 N :dzz -1.0369
Molecular orbitals for symmetry species 2 (B3u)
------------------------------------------------
Orbital 1 2 3
1 N :px 0.6913 0.7468 0.6232
2 N :px -0.1680 -0.9580 -0.4184
3 N :dxz -0.0532 -0.0761 0.6878
Molecular orbitals for symmetry species 3 (B2u)
------------------------------------------------
Orbital 1 2 3
1 N :py 0.6913 0.7468 0.6232
2 N :py -0.1680 -0.9580 -0.4184
3 N :dyz -0.0532 -0.0761 0.6878
Molecular orbitals for symmetry species 4 (B1g)
------------------------------------------------
Orbital 1
1 N :dxy 0.5874
Molecular orbitals for symmetry species 5 (B1u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :s 0.7137 -0.0102 -0.0251 -0.5803 -0.1477 -0.0000 -0.1297
2 N :s 0.0187 0.5464 0.2678 -2.1154 -0.9629 -0.0000 1.2234
3 N :s -0.0032 0.0019 12.2898 16.8249 10.7505 0.0000 11.1279
4 N :pz -0.0098 0.3854 0.1357 -0.8351 0.2481 -0.0000 -0.2315
5 N :pz 0.0027 0.0190 -4.8662 -4.3534 -3.5001 -0.0000 -3.2207
6 N :dxx -0.0016 0.0050 -0.0280 -0.0826 -0.2920 -0.4763 -0.8017
7 N :dyy -0.0016 0.0050 -0.0280 -0.0826 -0.2920 0.4763 -0.8017
8 N :dzz 0.0003 -0.0012 0.0272 -0.1237 0.3303 0.0000 -0.5274
Orbital 8
1 N :s 1.8924
2 N :s 6.3332
3 N :s -4.4079
4 N :pz -3.4457
5 N :pz 1.6240
6 N :dxx -0.2112
7 N :dyy -0.2112
8 N :dzz 0.6382
Molecular orbitals for symmetry species 6 (B2g)
------------------------------------------------
Orbital 1 2 3
1 N :px 0.5042 -1.0175 -1.8200
2 N :px 1.0155 1.9175 0.1080
3 N :dxz -0.0055 -0.3012 1.5287
Molecular orbitals for symmetry species 7 (B3g)
------------------------------------------------
Orbital 1 2 3
1 N :py 0.5042 -1.0175 -1.8200
2 N :py 1.0155 1.9175 0.1080
3 N :dyz -0.0055 -0.3012 1.5287
Molecular orbitals for symmetry species 8 (Au )
------------------------------------------------
Orbital 1
1 N :dxy 0.9526
Total CPU time used in SIRIUS : 0.05 seconds
Total wall time used in SIRIUS : 0.01 seconds
Date and time (Linux) : Wed Oct 9 09:05:09 2019
Host name : nazare014.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 -15.6544
Freezing HF-orbital 16 of symmetry 5 and with orbital energy -15.5915
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 : -108.2350851270529830
Iter. 1: Coupled cluster CC2 energy : -108.2350799046072893
Iter. 2: Coupled cluster CC2 energy : -108.2358480617331082
Iter. 3: Coupled cluster CC2 energy : -108.2358832027816788
Iter. 4: Coupled cluster CC2 energy : -108.2358789096045086
Iter. 5: Coupled cluster CC2 energy : -108.2358788811081780
Iter. 6: Coupled cluster CC2 energy : -108.2358789078339782
Iter. 7: Coupled cluster CC2 energy : -108.2358789073316814
CC2 energy converged to within 0.10D-07 is -108.235878907332
Final 2-norm of the CC vector function: 7.04919488D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -108.0082895335
Total MP2 energy: -108.2350851271
Total CC2 energy: -108.2358789073
+--------------------------------------------+
! 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 0.9097015499 24.7542383912
2 0.9774834913 26.5986788402
3 1.1037746864 30.0352370740
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -107.326177357414409
@@ 1 2 -107.258395416047733
@@ 1 3 -107.132104220890014
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 24.7542 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3182 %
Double Excitation Contribution : 2.6818 %
||T1||/||T2|| : 6.0240
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 | | 0.264039 |
| 5 5 | 1 1 | 15 | | 0.922762 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 1 2 | 15 6 | 111 | 0.040900 |
| 5 1 5 1 | 1 2 1 2 | 15 7 | 112 | -0.035659 |
| 5 5 5 5 | 1 1 1 1 | 15 15 | 120 | 0.044346 |
| 6 5 2 1 | 1 1 1 2 | 13 7 | 505 | 0.055625 |
| 6 5 2 1 | 2 1 1 2 | 14 7 | 518 | -0.035505 |
| 7 5 3 1 | 1 1 1 2 | 16 7 | 547 | 0.055625 |
| 7 5 3 1 | 2 1 1 2 | 17 7 | 563 | -0.035505 |
| 1 5 5 1 | 2 1 1 2 | 20 7 | 617 | -0.039257 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9677
Printed all single excitations greater than 0.197300
Printed all double excitations greater than 0.032753
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.5987 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3467 %
Double Excitation Contribution : 3.6533 %
||T1||/||T2|| : 5.1354
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 | | 0.920251 |
| 5 5 | 1 1 | 15 | | -0.290080 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 7 6 | 27 | -0.043211 |
| 6 5 2 1 | 1 1 1 2 | 13 7 | 505 | -0.048820 |
| 7 5 3 1 | 1 1 1 2 | 16 7 | 547 | -0.048820 |
| 1 6 5 2 | 1 1 1 1 | 19 13 | 604 | 0.070745 |
| 1 6 5 2 | 1 2 1 1 | 19 14 | 605 | -0.040405 |
| 1 7 5 3 | 1 1 1 1 | 19 16 | 607 | 0.070745 |
| 1 7 5 3 | 1 2 1 1 | 19 17 | 608 | -0.040405 |
| 1 1 5 5 | 2 1 1 1 | 20 19 | 629 | -0.043089 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9761
Printed all single excitations greater than 0.196313
Printed all double excitations greater than 0.038227
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 30.0352 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7223 %
Double Excitation Contribution : 3.2777 %
||T1||/||T2|| : 5.4323
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 | | 0.946257 |
+-----------------------------------------------------------------------------+
| 6 2 5 1 | 1 1 1 2 | 11 3 | 268 | 0.039880 |
| 7 3 5 1 | 1 1 1 2 | 11 3 | 359 | 0.039880 |
| 1 6 5 2 | 2 1 1 1 | 20 13 | 623 | 0.062094 |
| 1 6 5 2 | 2 2 1 1 | 20 14 | 624 | -0.039552 |
| 1 7 5 3 | 2 1 1 1 | 20 16 | 626 | 0.062094 |
| 1 7 5 3 | 2 2 1 1 | 20 17 | 627 | -0.039552 |
| 1 1 5 5 | 2 2 1 1 | 20 20 | 630 | -0.042154 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9546
Printed all single excitations greater than 0.196695
Printed all double excitations greater than 0.036209
--------------------------
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 0.8103688574 22.0512583318
2 0.9597501098 26.1161289833
3 1.0143673044 27.6023384501
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -107.425510049883400
@@ 1 2 -107.276128797533346
@@ 1 3 -107.221511602930889
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.0513 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5674 %
Double Excitation Contribution (+/-): 0.1231 % / 0.3095 %
||T1||/||T2|| : 15.1717
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 | | 0.481684 |
| 1 1 | 2 2 | 7 | | -0.213332 |
| 5 5 | 1 1 | 15 | | 0.839954 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 505 | 0.017074 |
| 7 5 3 1 | 1 1 1 2 | 16 7 | (-) 547 | 0.017074 |
| 1 5 5 1 | 2 1 1 2 | 20 7 | (-) 617 | -0.013859 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9919
Printed all single excitations greater than 0.199567
Printed all double excitations greater than 0.013154
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.1161 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7311 %
Double Excitation Contribution (+/-): 0.3951 % / 0.8739 %
||T1||/||T2|| : 8.8208
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 | | 0.865701 |
| 1 1 | 2 2 | 7 | | 0.216725 |
| 5 5 | 1 1 | 15 | | -0.419283 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 1 2 | 15 6 | (-) 111 | 0.024367 |
| 6 1 5 2 | 1 1 1 1 | 11 5 | (+) 270 | -0.025184 |
| 7 1 5 3 | 1 1 1 1 | 11 6 | (+) 362 | -0.025184 |
| 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 505 | -0.026282 |
| 7 5 3 1 | 1 1 1 2 | 16 7 | (-) 547 | -0.026282 |
| 1 6 5 2 | 1 1 1 1 | 19 13 | (-) 604 | -0.034058 |
| 1 7 5 3 | 1 1 1 1 | 19 16 | (-) 607 | -0.034058 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9888
Printed all single excitations greater than 0.198727
Printed all double excitations greater than 0.022529
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.6023 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8911 %
Double Excitation Contribution (+/-): 0.3929 % / 0.7160 %
||T1||/||T2|| : 9.4434
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 | | 0.835920 |
| 2 2 | 1 1 | 11 | | -0.301447 |
| 3 3 | 1 1 | 13 | | -0.301447 |
| 5 5 | 1 1 | 15 | | 0.298299 |
+-----------------------------------------------------------------------------+
| 6 1 5 2 | 1 2 1 1 | 11 6 | (+) 271 | -0.021479 |
| 7 1 5 3 | 1 2 1 1 | 11 7 | (+) 363 | -0.021479 |
| 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 505 | 0.021318 |
| 7 5 3 1 | 1 1 1 2 | 16 7 | (-) 547 | 0.021318 |
| 1 6 5 2 | 2 1 1 1 | 20 13 | (-) 623 | -0.028340 |
| 1 7 5 3 | 2 1 1 1 | 20 16 | (-) 626 | -0.028340 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9864
Printed all single excitations greater than 0.198888
Printed all double excitations greater than 0.021061
*******************************************************************************
--------------------------
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 0.6573837062 17.8883206024
2 0.9341017257 25.4182009479
3 1.1747269666 31.9659468308
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -107.578495201145131
@@ 2 2 -107.301777181678261
@@ 2 3 -107.061151940701009
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.8883 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9592 %
Double Excitation Contribution : 3.0408 %
||T1||/||T2|| : 5.6468
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 | | 0.975686 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.084744 |
| 5 5 2 1 | 2 6 1 1 | 8 6 | 434 | -0.040987 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | 0.065453 |
| 5 5 2 1 | 5 6 1 1 | 11 6 | 437 | -0.039549 |
| 2 5 5 1 | 1 6 1 1 | 14 6 | 440 | -0.045629 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9843
Printed all single excitations greater than 0.196936
Printed all double excitations greater than 0.034876
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.4182 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3008 %
Double Excitation Contribution : 2.6992 %
||T1||/||T2|| : 6.0040
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 | | 0.980961 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 4 4 1 1 | 8 4 | 47 | -0.052968 |
| 6 1 1 5 | 1 4 1 1 | 1 22 | 667 | -0.036890 |
| 6 1 1 5 | 1 4 2 1 | 4 22 | 670 | -0.042840 |
| 5 1 2 5 | 6 3 1 1 | 12 21 | 663 | 0.058764 |
| 8 1 3 5 | 1 3 1 1 | 13 21 | 664 | -0.036720 |
| 2 1 5 5 | 2 3 1 1 | 15 21 | 666 | 0.059611 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9883
Printed all single excitations greater than 0.197282
Printed all double excitations greater than 0.032859
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 31.9659 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6228 %
Double Excitation Contribution : 2.3772 %
||T1||/||T2|| : 6.4083
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 | | 0.982699 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 3 1 2 | 2 8 | 93 | 0.046114 |
| 2 1 1 1 | 2 3 2 2 | 4 8 | 95 | 0.049632 |
| 1 1 2 1 | 4 2 1 2 | 8 7 | 86 | 0.054529 |
| 6 1 5 1 | 3 2 1 2 | 13 7 | 91 | 0.057544 |
| 6 5 1 1 | 1 5 1 2 | 1 11 | 502 | -0.032672 |
| 6 5 1 1 | 1 5 2 2 | 4 11 | 505 | -0.030931 |
| 5 5 2 1 | 1 5 1 2 | 7 11 | 508 | 0.031702 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9897
Printed all single excitations greater than 0.197609
Printed all double excitations greater than 0.030836
*******************************************************************************
--------------------------
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 0.5501324096 14.9698643648
2 0.9054921060 24.6396935946
3 1.1519224479 31.3454043112
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -107.685746497701473
@@ 2 2 -107.330386801364341
@@ 2 3 -107.083956459384297
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.9699 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3267 %
Double Excitation Contribution (+/-): 0.1723 % / 0.5009 %
||T1||/||T2|| : 12.1463
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 | | 0.982554 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.020429 |
| 5 5 2 1 | 2 6 1 1 | 8 6 | (-) 434 | 0.017698 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | 0.020584 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | -0.029679 |
| 5 5 2 1 | 5 6 1 1 | 11 6 | (-) 437 | 0.018617 |
| 2 5 5 1 | 1 6 1 1 | 14 6 | (-) 440 | 0.020668 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9840
Printed all single excitations greater than 0.199326
Printed all double excitations greater than 0.016410
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.6397 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2146 %
Double Excitation Contribution (+/-): 0.2214 % / 0.5640 %
||T1||/||T2|| : 11.2392
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 | | 0.987040 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 1 3 2 1 | 3 17 | (+) 211 | -0.021448 |
| 8 1 5 3 | 1 4 1 1 | 7 9 | (+) 323 | -0.019199 |
| 6 1 1 5 | 1 4 1 1 | 1 22 | (-) 667 | 0.017885 |
| 6 1 1 5 | 1 4 2 1 | 4 22 | (-) 670 | 0.020602 |
| 5 1 2 5 | 6 3 1 1 | 12 21 | (-) 663 | -0.028914 |
| 2 1 5 5 | 2 3 1 1 | 15 21 | (-) 666 | -0.029090 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9887
Printed all single excitations greater than 0.199213
Printed all double excitations greater than 0.017725
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 31.3454 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3696 %
Double Excitation Contribution (+/-): 0.1461 % / 0.4843 %
||T1||/||T2|| : 12.5551
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 | | 0.982936 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 3 1 2 | 2 8 | (+) 93 | 0.018266 |
| 2 1 1 1 | 2 3 1 2 | 2 8 | (-) 93 | -0.022822 |
| 2 1 1 1 | 2 3 2 2 | 4 8 | (-) 95 | -0.024324 |
| 1 1 2 1 | 4 2 1 2 | 8 7 | (-) 86 | -0.019009 |
| 6 1 5 1 | 3 2 1 2 | 13 7 | (-) 91 | -0.023436 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9841
Printed all single excitations greater than 0.199369
Printed all double excitations greater than 0.015879
*******************************************************************************
--------------------------
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 0.6573837062 17.8883206024
2 0.9341017257 25.4182009479
3 1.1747269666 31.9659468308
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -107.578495201145131
@@ 3 2 -107.301777181678261
@@ 3 3 -107.061151940701009
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.8883 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9592 %
Double Excitation Contribution : 3.0408 %
||T1||/||T2|| : 5.6468
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 | | 0.975686 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.065453 |
| 5 5 3 1 | 1 6 1 1 | 8 6 | 434 | -0.039549 |
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | 0.084744 |
| 5 5 3 1 | 4 6 1 1 | 11 6 | 437 | -0.040987 |
| 3 5 5 1 | 1 6 1 1 | 14 6 | 440 | -0.045629 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9843
Printed all single excitations greater than 0.196936
Printed all double excitations greater than 0.034876
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.4182 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3008 %
Double Excitation Contribution : 2.6992 %
||T1||/||T2|| : 6.0040
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 | | 0.980961 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 3 4 1 1 | 8 4 | 47 | -0.052968 |
| 7 1 1 5 | 1 4 1 1 | 1 22 | 667 | -0.036720 |
| 7 1 1 5 | 1 4 2 1 | 4 22 | 670 | -0.042840 |
| 5 1 3 5 | 5 3 1 1 | 12 21 | 663 | 0.059611 |
| 5 1 3 5 | 6 3 1 1 | 13 21 | 664 | -0.036890 |
| 3 1 5 5 | 2 3 1 1 | 15 21 | 666 | 0.058764 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9883
Printed all single excitations greater than 0.197282
Printed all double excitations greater than 0.032859
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 31.9659 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6228 %
Double Excitation Contribution : 2.3772 %
||T1||/||T2|| : 6.4083
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 | | 0.982699 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 4 1 2 | 2 9 | 106 | 0.054529 |
| 1 1 3 1 | 2 4 1 2 | 7 9 | 111 | 0.046114 |
| 1 1 3 1 | 4 4 1 2 | 9 9 | 113 | 0.057544 |
| 7 1 5 1 | 1 4 1 2 | 11 9 | 115 | 0.049632 |
| 5 5 3 1 | 2 6 1 2 | 9 12 | 525 | -0.030931 |
| 5 5 3 1 | 5 6 1 2 | 12 12 | 528 | -0.032672 |
| 3 5 5 1 | 2 6 1 2 | 15 12 | 531 | 0.031702 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9897
Printed all single excitations greater than 0.197609
Printed all double excitations greater than 0.030836
*******************************************************************************
--------------------------
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 0.5501324096 14.9698643648
2 0.9054921060 24.6396935946
3 1.1519224479 31.3454043112
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -107.685746497701459
@@ 3 2 -107.330386801364341
@@ 3 3 -107.083956459384297
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.9699 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3267 %
Double Excitation Contribution (+/-): 0.1723 % / 0.5009 %
||T1||/||T2|| : 12.1463
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 | | 0.982554 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.029679 |
| 5 5 3 1 | 1 6 1 1 | 8 6 | (-) 434 | 0.018617 |
| 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | -0.020429 |
| 5 5 3 1 | 4 6 1 1 | 11 6 | (-) 437 | 0.017698 |
| 3 5 5 1 | 1 6 1 1 | 14 6 | (-) 440 | 0.020668 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | -0.020584 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9840
Printed all single excitations greater than 0.199326
Printed all double excitations greater than 0.016410
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.6397 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2146 %
Double Excitation Contribution (+/-): 0.2214 % / 0.5640 %
||T1||/||T2|| : 11.2392
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 | | 0.987040 |
+-----------------------------------------------------------------------------+
| 4 5 2 5 | 1 3 1 1 | 5 17 | (+) 213 | -0.021448 |
| 4 1 1 2 | 1 2 2 1 | 2 6 | (+) 297 | -0.019199 |
| 7 1 1 5 | 1 4 2 1 | 4 22 | (-) 670 | 0.020602 |
| 5 1 3 5 | 5 3 1 1 | 12 21 | (-) 663 | -0.029090 |
| 5 1 3 5 | 6 3 1 1 | 13 21 | (-) 664 | 0.017885 |
| 3 1 5 5 | 2 3 1 1 | 15 21 | (-) 666 | -0.028914 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9887
Printed all single excitations greater than 0.199213
Printed all double excitations greater than 0.017725
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 31.3454 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3696 %
Double Excitation Contribution (+/-): 0.1461 % / 0.4843 %
||T1||/||T2|| : 12.5551
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 | | 0.982936 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 4 1 2 | 2 9 | (-) 106 | -0.019009 |
| 1 1 3 1 | 2 4 1 2 | 7 9 | (-) 111 | -0.022822 |
| 1 1 3 1 | 4 4 1 2 | 9 9 | (-) 113 | -0.023436 |
| 7 1 5 1 | 1 4 1 2 | 11 9 | (-) 115 | -0.024324 |
| 4 1 1 2 | 1 5 1 1 | 1 9 | (+) 317 | -0.018266 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9841
Printed all single excitations greater than 0.199369
Printed all double excitations greater than 0.015879
*******************************************************************************
--------------------------
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 1.1251657834 30.6173184332
2 1.1293691637 30.7316982276
3 1.7873896240 48.6373457904
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -107.110713123888615
@@ 4 2 -107.106509743659231
@@ 4 3 -106.448489283376006
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 30.6173 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1207 %
Double Excitation Contribution : 1.8793 %
||T1||/||T2|| : 7.2257
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 | | 0.700423 |
| 3 2 | 1 1 | 3 | | 0.700423 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 3 2 2 | 2 8 | 220 | 0.032600 |
| 3 1 2 1 | 2 3 1 2 | 4 8 | 222 | 0.029532 |
| 4 3 1 3 | 1 2 2 1 | 2 14 | 262 | 0.032600 |
| 8 3 5 3 | 1 1 1 1 | 7 13 | 260 | 0.029532 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9925
Printed all single excitations greater than 0.198112
Printed all double excitations greater than 0.027418
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 30.7317 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2236 %
Double Excitation Contribution : 1.7764 %
||T1||/||T2|| : 7.4360
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 | | -0.700798 |
| 3 2 | 1 1 | 3 | | 0.700798 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 3 2 2 | 2 8 | 220 | 0.027928 |
| 3 1 2 1 | 2 3 1 2 | 4 8 | 222 | 0.027928 |
| 4 3 1 3 | 1 2 2 1 | 2 14 | 262 | -0.027928 |
| 8 3 5 3 | 1 1 1 1 | 7 13 | 260 | -0.027928 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9927
Printed all single excitations greater than 0.198216
Printed all double excitations greater than 0.026656
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 48.6373 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6408 %
Double Excitation Contribution : 4.3592 %
||T1||/||T2|| : 4.6840
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 | | 0.975771 |
+-----------------------------------------------------------------------------+
| 7 6 1 1 | 1 1 2 2 | 4 4 | 358 | -0.140406 |
| 8 1 1 5 | 1 5 2 1 | 2 23 | 734 | 0.055824 |
| 6 1 3 5 | 3 4 1 1 | 8 22 | 731 | 0.055824 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9890
Printed all single excitations greater than 0.195592
Printed all double excitations greater than 0.041757
*******************************************************************************
--------------------------
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 1.1018983605 29.9841796475
2 1.1307251458 30.7685963793
3 1.7717121332 48.2107395673
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -107.133980546846743
@@ 4 2 -107.105153761493867
@@ 4 3 -106.464166774083083
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 29.9842 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4975 %
Double Excitation Contribution (+/-): 0.1127 % / 0.3898 %
||T1||/||T2|| : 14.0715
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 | | 0.705263 |
| 3 2 | 1 1 | 3 | | 0.705263 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.004101 |
| 3 2 1 1 | 1 1 2 1 | 3 1 | (-) 3 | 0.003301 |
| 3 2 1 1 | 2 1 2 1 | 4 1 | (-) 4 | -0.003961 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 14 | -0.004101 |
| 3 2 1 1 | 1 1 1 2 | 1 3 | (-) 27 | -0.003301 |
| 3 2 1 1 | 2 1 1 2 | 2 3 | (+) 28 | -0.003556 |
| 3 2 1 1 | 2 1 2 2 | 4 3 | (-) 30 | -0.003119 |
| 3 2 1 1 | 1 2 1 2 | 1 4 | (+) 40 | 0.003556 |
| 3 2 1 1 | 1 2 1 2 | 1 4 | (-) 40 | 0.003961 |
| 3 2 1 1 | 1 2 2 2 | 3 4 | (-) 42 | 0.003119 |
| 4 2 2 1 | 1 1 1 2 | 5 3 | (-) 31 | -0.004206 |
| 1 2 3 1 | 2 1 1 1 | 7 1 | (-) 7 | 0.007418 |
| 1 2 3 1 | 5 1 1 1 | 10 1 | (+) 10 | 0.005428 |
| 1 2 3 1 | 5 1 1 1 | 10 1 | (-) 10 | -0.009314 |
| 1 2 3 1 | 1 1 1 2 | 6 3 | (-) 32 | -0.005026 |
| 1 2 3 1 | 5 1 1 2 | 10 3 | (-) 36 | -0.003639 |
| 7 2 5 1 | 1 1 1 1 | 11 1 | (+) 11 | 0.005798 |
| 7 2 5 1 | 1 1 1 1 | 11 1 | (-) 11 | -0.008948 |
| 7 2 5 1 | 2 1 1 1 | 12 1 | (-) 12 | 0.004712 |
| 7 2 5 1 | 1 1 1 2 | 11 3 | (-) 37 | -0.009542 |
| 7 2 5 1 | 2 1 1 2 | 12 3 | (-) 38 | 0.003524 |
| 3 1 1 2 | 1 1 1 1 | 1 5 | (+) 53 | 0.005428 |
| 3 1 1 2 | 1 1 1 1 | 1 5 | (-) 53 | 0.009314 |
| 3 1 1 2 | 1 1 2 1 | 3 5 | (-) 55 | 0.003639 |
| 3 1 1 2 | 1 2 2 1 | 3 6 | (-) 68 | 0.004206 |
| 3 1 1 2 | 1 3 2 1 | 3 7 | (-) 81 | 0.005026 |
| 3 1 1 2 | 1 4 1 1 | 1 8 | (-) 92 | 0.007418 |
| 1 1 3 2 | 1 1 1 1 | 6 5 | (-) 58 | 0.004338 |
| 1 1 3 2 | 2 3 1 1 | 7 7 | (-) 85 | 0.006276 |
| 1 1 3 2 | 5 3 1 1 | 10 7 | (-) 88 | -0.004338 |
| 1 1 3 2 | 1 4 1 1 | 6 8 | (+) 97 | 0.008658 |
| 1 1 3 2 | 1 4 1 1 | 6 8 | (-) 97 | 0.006276 |
| 7 1 5 2 | 1 2 1 1 | 11 6 | (+) 76 | 0.005032 |
| 7 1 5 2 | 1 3 1 1 | 11 7 | (+) 89 | 0.007944 |
| 7 1 5 2 | 1 3 1 1 | 11 7 | (-) 89 | -0.010216 |
| 3 6 1 5 | 1 1 1 1 | 1 11 | (+) 131 | 0.005798 |
| 3 6 1 5 | 1 1 1 1 | 1 11 | (-) 131 | 0.008948 |
| 3 6 1 5 | 1 1 2 1 | 3 11 | (-) 133 | 0.009542 |
| 3 6 1 5 | 1 2 1 1 | 1 12 | (-) 144 | -0.004712 |
| 3 6 1 5 | 1 2 2 1 | 3 12 | (-) 146 | -0.003524 |
| 4 6 2 5 | 1 1 1 1 | 5 11 | (+) 135 | 0.005032 |
| 1 6 3 5 | 1 1 1 1 | 6 11 | (+) 136 | 0.007944 |
| 1 6 3 5 | 1 1 1 1 | 6 11 | (-) 136 | 0.010216 |
| 4 1 1 1 | 1 2 1 2 | 1 7 | (+) 212 | 0.004132 |
| 4 1 1 1 | 1 2 1 2 | 1 7 | (-) 212 | 0.005232 |
| 4 1 1 1 | 1 2 2 2 | 2 7 | (+) 213 | -0.003887 |
| 4 1 1 1 | 1 3 2 2 | 2 8 | (-) 220 | -0.013030 |
| 4 1 1 1 | 1 4 1 2 | 1 9 | (-) 226 | 0.003471 |
| 4 1 1 1 | 1 4 2 2 | 2 9 | (-) 227 | 0.003683 |
| 3 1 2 1 | 2 2 1 2 | 4 7 | (+) 215 | 0.008123 |
| 3 1 2 1 | 2 2 1 2 | 4 7 | (-) 215 | -0.009194 |
| 3 1 2 1 | 1 3 1 2 | 3 8 | (-) 221 | 0.003201 |
| 3 1 2 1 | 2 3 1 2 | 4 8 | (-) 222 | -0.011501 |
| 2 1 3 1 | 2 1 1 2 | 6 6 | (+) 210 | -0.005580 |
| 2 1 3 1 | 1 2 1 2 | 5 7 | (+) 216 | -0.003043 |
| 2 1 3 1 | 1 2 1 2 | 5 7 | (-) 216 | 0.007983 |
| 2 1 3 1 | 2 3 1 2 | 6 8 | (+) 224 | 0.006907 |
| 2 1 3 1 | 2 3 1 2 | 6 8 | (-) 224 | -0.010320 |
| 8 1 5 1 | 1 1 1 2 | 7 6 | (+) 211 | -0.003347 |
| 8 1 5 1 | 1 1 1 2 | 7 6 | (-) 211 | 0.003980 |
| 8 1 5 1 | 1 3 1 2 | 7 8 | (+) 225 | -0.004442 |
| 8 1 5 1 | 1 3 1 2 | 7 8 | (-) 225 | 0.005757 |
| 3 2 2 2 | 2 2 1 1 | 4 12 | (+) 250 | -0.005580 |
| 2 2 3 2 | 1 2 1 1 | 5 12 | (+) 251 | -0.003347 |
| 2 2 3 2 | 1 2 1 1 | 5 12 | (-) 251 | 0.003980 |
| 2 2 3 2 | 2 2 1 1 | 6 12 | (+) 252 | -0.004132 |
| 2 2 3 2 | 2 2 1 1 | 6 12 | (-) 252 | -0.005232 |
| 8 2 5 2 | 1 2 1 1 | 7 12 | (+) 253 | -0.003887 |
| 4 3 1 3 | 1 1 2 1 | 2 13 | (+) 255 | 0.008123 |
| 4 3 1 3 | 1 1 2 1 | 2 13 | (-) 255 | -0.009194 |
| 4 3 1 3 | 1 2 2 1 | 2 14 | (-) 262 | -0.013030 |
| 3 3 2 3 | 1 1 1 1 | 3 13 | (+) 256 | -0.003043 |
| 3 3 2 3 | 1 1 1 1 | 3 13 | (-) 256 | 0.007983 |
| 3 3 2 3 | 1 2 1 1 | 3 14 | (-) 263 | 0.003201 |
| 3 3 2 3 | 2 2 1 1 | 4 14 | (+) 264 | 0.006907 |
| 3 3 2 3 | 2 2 1 1 | 4 14 | (-) 264 | -0.010320 |
| 2 3 3 3 | 1 2 1 1 | 5 14 | (+) 265 | -0.004442 |
| 2 3 3 3 | 1 2 1 1 | 5 14 | (-) 265 | 0.005757 |
| 2 3 3 3 | 2 2 1 1 | 6 14 | (-) 266 | 0.003471 |
| 8 3 5 3 | 1 1 1 1 | 7 13 | (-) 260 | -0.011501 |
| 8 3 5 3 | 1 2 1 1 | 7 14 | (-) 267 | -0.003683 |
| 5 6 3 1 | 1 1 1 2 | 8 4 | (-) 362 | 0.003529 |
| 3 6 5 1 | 1 1 1 1 | 14 1 | (-) 323 | 0.003150 |
| 3 6 5 1 | 1 1 1 2 | 14 4 | (-) 368 | 0.008515 |
| 3 6 5 1 | 1 2 1 2 | 14 5 | (-) 383 | -0.003486 |
| 7 5 1 2 | 1 3 2 1 | 4 9 | (-) 433 | -0.003529 |
| 3 5 5 2 | 1 1 1 1 | 14 7 | (-) 413 | 0.003326 |
| 3 5 5 2 | 1 2 1 1 | 14 8 | (-) 428 | 0.002843 |
| 3 5 5 2 | 1 4 1 1 | 14 10 | (-) 458 | -0.002911 |
| 7 2 1 5 | 1 1 1 1 | 1 14 | (-) 505 | -0.003150 |
| 7 2 1 5 | 1 1 2 1 | 4 14 | (-) 508 | -0.008515 |
| 7 2 1 5 | 2 1 2 1 | 5 14 | (-) 509 | 0.003486 |
| 8 2 2 5 | 1 1 1 1 | 7 14 | (-) 511 | -0.002843 |
| 5 2 3 5 | 2 1 1 1 | 9 14 | (-) 513 | 0.002911 |
| 5 2 3 5 | 6 1 1 1 | 13 14 | (-) 517 | -0.003326 |
| 3 2 5 5 | 2 1 1 1 | 15 14 | (-) 519 | -0.003876 |
| 3 2 5 5 | 1 2 1 1 | 14 15 | (-) 533 | 0.003876 |
| 8 5 1 1 | 1 2 2 2 | 2 8 | (-) 599 | 0.003810 |
| 8 5 1 1 | 1 4 1 2 | 1 10 | (-) 616 | -0.007573 |
| 8 5 1 1 | 1 4 2 2 | 2 10 | (-) 617 | 0.005182 |
| 7 5 2 1 | 2 4 1 2 | 4 10 | (-) 619 | -0.009556 |
| 7 5 2 1 | 3 4 1 2 | 5 10 | (-) 620 | 0.006393 |
| 6 5 3 1 | 3 6 1 1 | 8 6 | (-) 587 | 0.002899 |
| 6 5 3 1 | 3 4 1 2 | 8 10 | (-) 623 | 0.003908 |
| 4 5 5 1 | 1 1 1 2 | 9 7 | (+) 597 | -0.007087 |
| 4 5 5 1 | 1 2 1 2 | 9 8 | (-) 606 | 0.002928 |
| 4 5 5 1 | 1 6 1 2 | 9 12 | (-) 642 | -0.002971 |
| 8 6 1 2 | 1 1 1 1 | 1 13 | (-) 643 | 0.003155 |
| 7 6 2 2 | 3 2 1 1 | 5 14 | (-) 656 | 0.002899 |
| 6 6 3 2 | 3 3 1 1 | 8 15 | (-) 668 | 0.003810 |
| 8 7 1 3 | 1 3 1 1 | 1 18 | (-) 688 | -0.007573 |
| 8 7 1 3 | 1 3 2 1 | 2 18 | (-) 689 | 0.005182 |
| 7 7 2 3 | 3 3 1 1 | 5 18 | (-) 692 | 0.003908 |
| 6 7 3 3 | 1 1 1 1 | 6 16 | (-) 675 | 0.002928 |
| 6 7 3 3 | 2 2 1 1 | 7 17 | (+) 685 | 0.007087 |
| 6 7 3 3 | 2 2 1 1 | 7 17 | (-) 685 | -0.009556 |
| 6 7 3 3 | 3 2 1 1 | 8 17 | (-) 686 | 0.006393 |
| 7 1 2 5 | 1 2 1 1 | 3 20 | (-) 708 | -0.002971 |
| 7 1 2 5 | 2 2 1 1 | 4 20 | (-) 709 | 0.003155 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9996
Printed all single excitations greater than 0.199497
Printed all double excitations greater than 0.002835
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 30.7686 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4399 %
Double Excitation Contribution (+/-): 0.1148 % / 0.4453 %
||T1||/||T2|| : 13.3244
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 | | 0.705123 |
| 3 2 | 1 1 | 3 | | -0.705123 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 3 2 2 | 2 8 | (-) 220 | 0.015609 |
| 4 3 1 3 | 1 2 2 1 | 2 14 | (-) 262 | -0.015609 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9974
Printed all single excitations greater than 0.199439
Printed all double excitations greater than 0.014968
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 48.2107 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2890 %
Double Excitation Contribution (+/-): 0.1891 % / 0.5219 %
||T1||/||T2|| : 11.8176
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 | | 0.992635 |
+-----------------------------------------------------------------------------+
| 7 1 5 2 | 1 1 1 1 | 11 5 | (+) 63 | -0.019151 |
| 1 6 3 5 | 5 1 1 1 | 10 11 | (+) 140 | -0.019151 |
| 8 1 1 5 | 1 5 2 1 | 2 23 | (-) 734 | -0.027379 |
| 7 1 2 5 | 1 5 1 1 | 3 23 | (-) 735 | 0.017322 |
| 6 1 3 5 | 3 4 1 1 | 8 22 | (-) 731 | -0.027379 |
| 6 1 3 5 | 1 5 1 1 | 6 23 | (-) 738 | 0.019897 |
| 4 1 5 5 | 1 4 1 1 | 9 22 | (-) 732 | 0.017322 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9943
Printed all single excitations greater than 0.199288
Printed all double excitations greater than 0.016864
*******************************************************************************
--------------------------
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. 13
Start vector guessed from diagonal
... selected element no. 16
Start vector guessed from diagonal
... selected element no. 7
SYMMETRY CLASS NR. 5
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7848358208 21.3564690611
2 0.8679557304 23.6182768567
3 0.9297511673 25.2998162320
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -107.451043086545994
@@ 5 2 -107.367923176947642
@@ 5 3 -107.306127740070110
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.3565 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1427 %
Double Excitation Contribution : 1.8573 %
||T1||/||T2|| : 7.2693
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 | | 0.692868 |
| 7 3 | 1 1 | 16 | | -0.692868 |
+-----------------------------------------------------------------------------+
| 1 2 5 2 | 3 1 1 1 | 21 11 | 251 | 0.028107 |
| 6 3 2 3 | 2 2 1 1 | 14 14 | 313 | -0.028107 |
| 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | 0.036083 |
| 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | -0.036083 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9820
Printed all single excitations greater than 0.198134
Printed all double excitations greater than 0.027256
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.6183 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1857 %
Double Excitation Contribution : 2.8143 %
||T1||/||T2|| : 5.8764
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 | | 0.217963 |
| 5 1 | 1 2 | 7 | | 0.874905 |
| 6 2 | 1 1 | 13 | | -0.266252 |
| 7 3 | 1 1 | 16 | | -0.266252 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 5 1 2 2 | 11 6 | 126 | 0.049674 |
| 5 1 1 1 | 6 1 2 2 | 12 6 | 127 | -0.034666 |
| 1 1 5 1 | 2 1 1 2 | 20 6 | 135 | 0.061164 |
| 5 2 1 2 | 2 2 1 1 | 2 12 | 255 | 0.040458 |
| 1 2 5 2 | 4 2 1 1 | 22 12 | 275 | -0.035783 |
| 7 3 3 3 | 1 2 1 1 | 16 14 | 315 | 0.040458 |
| 5 5 1 5 | 4 4 1 1 | 4 18 | 395 | -0.038419 |
| 6 5 2 5 | 1 1 1 1 | 13 15 | 335 | -0.035783 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9846
Printed all single excitations greater than 0.197166
Printed all double excitations greater than 0.033552
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.2998 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4346 %
Double Excitation Contribution : 2.5654 %
||T1||/||T2|| : 6.1628
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 | | 0.319342 |
| 1 5 | 2 1 | 20 | | 0.322516 |
| 5 1 | 1 2 | 7 | | 0.302742 |
| 6 2 | 1 1 | 13 | | 0.577578 |
| 7 3 | 1 1 | 16 | | 0.577578 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 2 2 1 1 | 2 12 | 255 | 0.036413 |
| 7 2 3 2 | 1 1 1 1 | 16 11 | 246 | 0.033228 |
| 1 2 5 2 | 3 1 1 1 | 21 11 | 251 | 0.034287 |
| 5 3 1 3 | 1 2 2 1 | 7 14 | 306 | 0.033228 |
| 6 3 2 3 | 2 2 1 1 | 14 14 | 313 | 0.034287 |
| 7 3 3 3 | 1 2 1 1 | 16 14 | 315 | 0.036413 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9859
Printed all single excitations greater than 0.197418
Printed all double excitations greater than 0.032034
*******************************************************************************
--------------------------
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. 13
Start vector guessed from diagonal
... selected element no. 16
Start vector guessed from diagonal
... selected element no. 7
SYMMETRY CLASS NR. 5
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6975473103 18.9812278646
2 0.7395350633 20.1237727439
3 0.8086638704 22.0048632735
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -107.538331597052917
@@ 5 2 -107.496343844042329
@@ 5 3 -107.427215036956284
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.9812 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5935 %
Double Excitation Contribution (+/-): 0.1271 % / 0.2793 %
||T1||/||T2|| : 15.6533
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 | | 0.680185 |
| 7 3 | 1 1 | 16 | | 0.680185 |
+-----------------------------------------------------------------------------+
| 6 1 2 1 | 2 2 1 2 | 14 7 | (-) 152 | 0.002692 |
| 7 1 3 1 | 1 1 1 2 | 16 6 | (-) 131 | -0.003757 |
| 7 1 3 1 | 3 1 1 2 | 18 6 | (-) 133 | -0.003757 |
| 7 1 3 1 | 1 2 1 2 | 16 7 | (-) 154 | 0.002692 |
| 5 2 1 2 | 5 1 2 1 | 11 11 | (+) 241 | -0.004494 |
| 5 2 1 2 | 5 1 2 1 | 11 11 | (-) 241 | 0.002601 |
| 5 2 1 2 | 2 2 1 1 | 2 12 | (-) 255 | -0.004753 |
| 5 2 1 2 | 3 2 1 1 | 3 12 | (-) 256 | 0.003550 |
| 5 2 1 2 | 4 2 1 1 | 4 12 | (-) 257 | 0.003878 |
| 6 2 2 2 | 1 1 1 1 | 13 11 | (+) 243 | 0.004555 |
| 6 2 2 2 | 2 1 1 1 | 14 11 | (+) 244 | -0.003340 |
| 6 2 2 2 | 1 2 1 1 | 13 12 | (+) 266 | 0.003458 |
| 6 2 2 2 | 1 2 1 1 | 13 12 | (-) 266 | -0.004596 |
| 6 2 2 2 | 2 2 1 1 | 14 12 | (+) 267 | -0.003874 |
| 6 2 2 2 | 2 2 1 1 | 14 12 | (-) 267 | 0.005957 |
| 7 2 3 2 | 1 1 1 1 | 16 11 | (+) 246 | 0.006108 |
| 7 2 3 2 | 1 1 1 1 | 16 11 | (-) 246 | -0.008846 |
| 7 2 3 2 | 2 1 1 1 | 17 11 | (+) 247 | -0.003046 |
| 7 2 3 2 | 3 2 1 1 | 18 12 | (-) 271 | -0.003108 |
| 1 2 5 2 | 1 1 1 1 | 19 11 | (+) 249 | 0.002995 |
| 1 2 5 2 | 1 1 1 1 | 19 11 | (-) 249 | -0.003373 |
| 1 2 5 2 | 3 1 1 1 | 21 11 | (-) 251 | -0.012316 |
| 1 2 5 2 | 5 1 1 1 | 23 11 | (-) 253 | -0.010165 |
| 1 2 5 2 | 1 2 1 1 | 19 12 | (-) 272 | 0.003660 |
| 1 2 5 2 | 2 2 1 1 | 20 12 | (-) 273 | -0.003030 |
| 1 2 5 2 | 3 2 1 1 | 21 12 | (-) 274 | 0.003429 |
| 1 2 5 2 | 4 2 1 1 | 22 12 | (-) 275 | -0.007249 |
| 1 2 5 2 | 5 2 1 1 | 23 12 | (-) 276 | 0.003814 |
| 5 3 1 3 | 2 2 1 1 | 2 14 | (+) 301 | -0.004494 |
| 5 3 1 3 | 2 2 1 1 | 2 14 | (-) 301 | 0.002601 |
| 5 3 1 3 | 4 2 1 1 | 4 14 | (+) 303 | -0.004555 |
| 5 3 1 3 | 5 2 1 1 | 5 14 | (+) 304 | -0.003340 |
| 5 3 1 3 | 1 2 2 1 | 7 14 | (+) 306 | 0.006108 |
| 5 3 1 3 | 1 2 2 1 | 7 14 | (-) 306 | -0.008846 |
| 5 3 1 3 | 2 2 2 1 | 8 14 | (+) 307 | -0.003046 |
| 5 3 1 3 | 4 2 2 1 | 10 14 | (+) 309 | 0.002995 |
| 5 3 1 3 | 4 2 2 1 | 10 14 | (-) 309 | -0.003373 |
| 5 3 1 3 | 6 2 2 1 | 12 14 | (+) 311 | 0.007900 |
| 5 3 1 3 | 6 2 2 1 | 12 14 | (-) 311 | -0.010165 |
| 6 3 2 3 | 1 2 1 1 | 13 14 | (+) 312 | -0.007238 |
| 6 3 2 3 | 2 2 1 1 | 14 14 | (-) 313 | -0.012316 |
| 7 3 3 3 | 1 2 1 1 | 16 14 | (-) 315 | -0.004753 |
| 7 3 3 3 | 2 2 1 1 | 17 14 | (-) 316 | 0.003550 |
| 7 3 3 3 | 3 2 1 1 | 18 14 | (-) 317 | 0.003878 |
| 5 5 1 5 | 4 1 1 1 | 4 15 | (+) 326 | 0.003458 |
| 5 5 1 5 | 4 1 1 1 | 4 15 | (-) 326 | -0.004596 |
| 5 5 1 5 | 5 1 1 1 | 5 15 | (+) 327 | -0.003874 |
| 5 5 1 5 | 5 1 1 1 | 5 15 | (-) 327 | 0.005957 |
| 5 5 1 5 | 3 1 2 1 | 9 15 | (+) 331 | 0.006923 |
| 5 5 1 5 | 3 1 2 1 | 9 15 | (-) 331 | -0.003030 |
| 5 5 1 5 | 4 1 2 1 | 10 15 | (+) 332 | 0.004382 |
| 5 5 1 5 | 4 1 2 1 | 10 15 | (-) 332 | 0.003429 |
| 5 5 1 5 | 5 1 2 1 | 11 15 | (-) 333 | -0.003108 |
| 5 5 1 5 | 6 1 2 1 | 12 15 | (-) 334 | 0.003660 |
| 5 5 1 5 | 6 2 1 1 | 6 16 | (+) 351 | 0.002918 |
| 5 5 1 5 | 3 3 1 1 | 3 17 | (-) 371 | -0.002792 |
| 5 5 1 5 | 5 3 1 1 | 5 17 | (-) 373 | -0.002792 |
| 5 5 1 5 | 1 4 1 1 | 1 18 | (-) 392 | 0.004419 |
| 5 5 1 5 | 2 4 1 1 | 2 18 | (-) 393 | 0.002821 |
| 5 5 1 5 | 3 4 1 1 | 3 18 | (-) 394 | 0.004419 |
| 6 5 2 5 | 1 1 1 1 | 13 15 | (-) 335 | -0.007249 |
| 6 5 2 5 | 2 1 1 1 | 14 15 | (-) 336 | 0.003814 |
| 1 5 5 5 | 5 3 1 1 | 23 17 | (-) 391 | 0.002821 |
| 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 461 | -0.004591 |
| 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 462 | 0.003844 |
| 6 2 1 1 | 3 1 1 1 | 3 1 | (-) 463 | 0.003596 |
| 6 2 1 1 | 1 1 2 1 | 4 1 | (-) 464 | -0.003730 |
| 6 2 1 1 | 1 2 1 2 | 1 4 | (-) 506 | 0.005374 |
| 6 2 1 1 | 1 2 2 2 | 4 4 | (-) 509 | -0.005374 |
| 5 2 2 1 | 1 1 1 1 | 7 1 | (-) 467 | 0.009278 |
| 5 2 2 1 | 4 1 1 1 | 10 1 | (-) 470 | -0.009278 |
| 5 2 2 1 | 5 1 1 1 | 11 1 | (-) 471 | -0.005248 |
| 5 2 2 1 | 6 1 1 1 | 12 1 | (-) 472 | 0.003978 |
| 5 2 2 1 | 4 1 1 2 | 10 3 | (+) 500 | 0.002905 |
| 5 2 2 1 | 5 1 1 2 | 11 3 | (+) 501 | -0.003159 |
| 8 2 3 1 | 1 1 1 2 | 13 3 | (-) 503 | -0.002946 |
| 6 1 1 2 | 3 1 1 1 | 3 5 | (-) 523 | -0.002693 |
| 6 1 1 2 | 2 3 2 1 | 5 7 | (+) 555 | -0.003189 |
| 6 1 1 2 | 1 4 1 1 | 1 8 | (+) 566 | -0.002905 |
| 6 1 1 2 | 3 4 1 1 | 3 8 | (+) 568 | 0.003507 |
| 5 1 2 2 | 4 4 1 1 | 10 8 | (+) 575 | 0.003902 |
| 5 1 2 2 | 4 4 1 1 | 10 8 | (-) 575 | -0.004733 |
| 5 1 2 2 | 2 5 1 1 | 8 9 | (-) 588 | -0.007300 |
| 5 1 2 2 | 3 5 1 1 | 9 9 | (-) 589 | 0.002566 |
| 8 1 3 2 | 1 3 1 1 | 13 7 | (+) 563 | 0.004095 |
| 2 1 5 2 | 1 2 1 1 | 14 6 | (+) 549 | -0.007673 |
| 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | 0.003799 |
| 6 6 1 5 | 2 2 1 1 | 2 12 | (-) 627 | 0.007300 |
| 6 6 1 5 | 3 2 1 1 | 3 12 | (-) 628 | -0.002566 |
| 5 6 2 5 | 2 3 1 1 | 8 13 | (+) 648 | -0.003472 |
| 8 6 3 5 | 1 1 1 1 | 13 11 | (+) 623 | 0.007150 |
| 8 6 3 5 | 1 3 1 1 | 13 13 | (-) 653 | 0.003756 |
| 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 656 | -0.004591 |
| 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 657 | 0.003844 |
| 7 3 1 1 | 3 1 1 1 | 3 1 | (-) 658 | 0.003596 |
| 7 3 1 1 | 1 1 2 1 | 4 1 | (-) 659 | -0.003730 |
| 7 3 1 1 | 2 1 2 1 | 5 1 | (-) 660 | -0.009278 |
| 7 3 1 1 | 2 2 1 2 | 2 4 | (-) 702 | -0.005374 |
| 5 3 3 1 | 1 1 1 1 | 8 1 | (-) 663 | -0.009278 |
| 5 3 3 1 | 4 1 1 1 | 11 1 | (-) 666 | -0.005248 |
| 5 3 3 1 | 5 1 1 1 | 12 1 | (-) 667 | 0.003978 |
| 5 3 3 1 | 3 1 1 2 | 10 3 | (+) 695 | 0.002905 |
| 5 3 3 1 | 4 1 1 2 | 11 3 | (+) 696 | -0.003159 |
| 5 3 3 1 | 6 1 1 2 | 13 3 | (-) 698 | -0.002946 |
| 3 3 5 1 | 1 1 1 2 | 14 3 | (-) 699 | -0.005374 |
| 7 4 1 2 | 3 1 1 1 | 3 5 | (-) 718 | -0.002693 |
| 7 1 1 3 | 3 3 1 1 | 3 8 | (+) 763 | -0.003189 |
| 7 1 1 3 | 1 4 1 1 | 1 9 | (+) 776 | 0.003507 |
| 7 1 1 3 | 3 5 2 1 | 6 10 | (-) 796 | 0.007300 |
| 8 1 2 3 | 1 5 1 1 | 7 10 | (-) 797 | -0.002566 |
| 5 1 3 3 | 5 2 1 1 | 12 7 | (+) 757 | -0.007673 |
| 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | 0.003799 |
| 5 1 3 3 | 4 3 1 1 | 11 8 | (+) 771 | 0.004095 |
| 5 1 3 3 | 1 4 1 1 | 8 9 | (+) 783 | 0.003902 |
| 5 1 3 3 | 1 4 1 1 | 8 9 | (-) 783 | -0.004733 |
| 3 1 5 3 | 1 1 1 1 | 14 6 | (-) 744 | 0.007300 |
| 3 1 5 3 | 2 1 1 1 | 15 6 | (-) 745 | -0.002566 |
| 3 1 5 3 | 1 3 1 1 | 14 8 | (+) 774 | -0.002905 |
| 3 1 5 3 | 2 4 1 1 | 15 9 | (+) 790 | -0.007150 |
| 5 7 3 5 | 2 3 1 1 | 9 13 | (+) 844 | -0.003472 |
| 5 7 3 5 | 6 3 1 1 | 13 13 | (-) 848 | 0.003756 |
| 6 4 3 1 | 1 1 1 2 | 6 2 | (+) 865 | -0.004555 |
| 4 3 5 2 | 1 2 1 1 | 9 4 | (+) 886 | -0.004555 |
| 8 2 1 3 | 1 1 2 1 | 2 5 | (+) 888 | -0.007900 |
| 8 2 1 3 | 1 2 1 1 | 1 6 | (+) 896 | -0.004382 |
| 7 2 2 3 | 1 1 1 1 | 3 5 | (+) 889 | 0.007238 |
| 6 2 3 3 | 2 2 1 1 | 7 6 | (+) 902 | -0.002918 |
| 4 2 5 3 | 1 1 1 1 | 9 5 | (+) 895 | -0.006923 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9637
Printed all single excitations greater than 0.199593
Printed all double excitations greater than 0.002550
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.1238 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5629 %
Double Excitation Contribution (+/-): 0.1154 % / 0.3217 %
||T1||/||T2|| : 15.0917
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 | | -0.691531 |
| 7 3 | 1 1 | 16 | | 0.691531 |
+-----------------------------------------------------------------------------+
| 6 1 2 1 | 2 2 1 2 | 14 7 | (-) 152 | -0.002802 |
| 7 1 3 1 | 1 2 1 2 | 16 7 | (-) 154 | 0.002802 |
| 5 2 1 2 | 5 1 2 1 | 11 11 | (+) 241 | 0.004728 |
| 5 2 1 2 | 6 1 2 1 | 12 11 | (-) 242 | -0.002925 |
| 5 2 1 2 | 1 2 1 1 | 1 12 | (-) 254 | -0.008817 |
| 5 2 1 2 | 2 2 1 1 | 2 12 | (-) 255 | 0.007751 |
| 5 2 1 2 | 3 2 1 1 | 3 12 | (-) 256 | -0.003081 |
| 5 2 1 2 | 4 2 1 1 | 4 12 | (-) 257 | -0.004302 |
| 6 2 2 2 | 1 1 1 1 | 13 11 | (+) 243 | -0.004822 |
| 6 2 2 2 | 2 1 1 1 | 14 11 | (+) 244 | 0.003369 |
| 6 2 2 2 | 1 2 1 1 | 13 12 | (+) 266 | -0.003964 |
| 6 2 2 2 | 1 2 1 1 | 13 12 | (-) 266 | 0.004472 |
| 6 2 2 2 | 2 2 1 1 | 14 12 | (+) 267 | 0.004143 |
| 6 2 2 2 | 2 2 1 1 | 14 12 | (-) 267 | -0.005870 |
| 7 2 3 2 | 1 1 1 1 | 16 11 | (+) 246 | -0.006831 |
| 7 2 3 2 | 1 1 1 1 | 16 11 | (-) 246 | 0.009576 |
| 7 2 3 2 | 2 1 1 1 | 17 11 | (+) 247 | 0.003175 |
| 7 2 3 2 | 2 1 1 1 | 17 11 | (-) 247 | -0.003059 |
| 7 2 3 2 | 3 2 1 1 | 18 12 | (-) 271 | 0.003616 |
| 1 2 5 2 | 1 1 1 1 | 19 11 | (+) 249 | -0.003023 |
| 1 2 5 2 | 1 1 1 1 | 19 11 | (-) 249 | 0.003571 |
| 1 2 5 2 | 3 1 1 1 | 21 11 | (-) 251 | 0.012783 |
| 1 2 5 2 | 5 1 1 1 | 23 11 | (-) 253 | 0.010056 |
| 1 2 5 2 | 1 2 1 1 | 19 12 | (-) 272 | -0.003756 |
| 1 2 5 2 | 2 2 1 1 | 20 12 | (-) 273 | 0.008172 |
| 1 2 5 2 | 3 2 1 1 | 21 12 | (-) 274 | 0.005001 |
| 1 2 5 2 | 4 2 1 1 | 22 12 | (-) 275 | 0.005831 |
| 1 2 5 2 | 5 2 1 1 | 23 12 | (-) 276 | -0.004469 |
| 5 3 1 3 | 2 2 1 1 | 2 14 | (+) 301 | -0.004728 |
| 5 3 1 3 | 3 2 1 1 | 3 14 | (-) 302 | 0.002925 |
| 5 3 1 3 | 4 2 1 1 | 4 14 | (+) 303 | -0.004822 |
| 5 3 1 3 | 5 2 1 1 | 5 14 | (+) 304 | -0.003369 |
| 5 3 1 3 | 1 2 2 1 | 7 14 | (+) 306 | 0.006831 |
| 5 3 1 3 | 1 2 2 1 | 7 14 | (-) 306 | -0.009576 |
| 5 3 1 3 | 2 2 2 1 | 8 14 | (+) 307 | -0.003175 |
| 5 3 1 3 | 2 2 2 1 | 8 14 | (-) 307 | 0.003059 |
| 5 3 1 3 | 4 2 2 1 | 10 14 | (+) 309 | 0.003023 |
| 5 3 1 3 | 4 2 2 1 | 10 14 | (-) 309 | -0.003571 |
| 5 3 1 3 | 6 2 2 1 | 12 14 | (+) 311 | 0.009394 |
| 5 3 1 3 | 6 2 2 1 | 12 14 | (-) 311 | -0.010056 |
| 6 3 2 3 | 1 2 1 1 | 13 14 | (+) 312 | 0.003405 |
| 6 3 2 3 | 1 2 1 1 | 13 14 | (-) 312 | 0.008817 |
| 6 3 2 3 | 2 2 1 1 | 14 14 | (-) 313 | -0.012783 |
| 7 3 3 3 | 2 1 1 1 | 17 13 | (-) 293 | 0.003335 |
| 7 3 3 3 | 1 2 1 1 | 16 14 | (-) 315 | -0.007751 |
| 7 3 3 3 | 2 2 1 1 | 17 14 | (-) 316 | 0.003081 |
| 7 3 3 3 | 3 2 1 1 | 18 14 | (-) 317 | 0.004302 |
| 5 5 1 5 | 4 1 1 1 | 4 15 | (+) 326 | 0.003964 |
| 5 5 1 5 | 4 1 1 1 | 4 15 | (-) 326 | -0.004472 |
| 5 5 1 5 | 5 1 1 1 | 5 15 | (+) 327 | -0.004143 |
| 5 5 1 5 | 5 1 1 1 | 5 15 | (-) 327 | 0.005870 |
| 5 5 1 5 | 3 1 2 1 | 9 15 | (+) 331 | 0.003862 |
| 5 5 1 5 | 3 1 2 1 | 9 15 | (-) 331 | -0.008172 |
| 5 5 1 5 | 4 1 2 1 | 10 15 | (+) 332 | -0.003864 |
| 5 5 1 5 | 4 1 2 1 | 10 15 | (-) 332 | -0.005001 |
| 5 5 1 5 | 5 1 2 1 | 11 15 | (-) 333 | -0.003616 |
| 5 5 1 5 | 6 1 2 1 | 12 15 | (-) 334 | 0.003756 |
| 5 5 1 5 | 6 2 1 1 | 6 16 | (-) 351 | -0.003335 |
| 5 5 1 5 | 1 4 1 1 | 1 18 | (-) 392 | -0.004320 |
| 5 5 1 5 | 3 4 1 1 | 3 18 | (-) 394 | 0.004320 |
| 6 5 2 5 | 1 1 1 1 | 13 15 | (-) 335 | -0.005831 |
| 6 5 2 5 | 2 1 1 1 | 14 15 | (-) 336 | 0.004469 |
| 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 461 | 0.004729 |
| 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 462 | -0.003953 |
| 6 2 1 1 | 3 1 1 1 | 3 1 | (-) 463 | -0.003803 |
| 6 2 1 1 | 1 1 2 1 | 4 1 | (-) 464 | 0.003758 |
| 6 2 1 1 | 1 2 1 2 | 1 4 | (-) 506 | -0.005420 |
| 5 2 2 1 | 1 1 1 1 | 7 1 | (-) 467 | -0.009423 |
| 5 2 2 1 | 4 1 1 1 | 10 1 | (-) 470 | 0.006505 |
| 5 2 2 1 | 5 1 1 1 | 11 1 | (-) 471 | 0.005458 |
| 5 2 2 1 | 6 1 1 1 | 12 1 | (-) 472 | -0.004098 |
| 5 2 2 1 | 4 1 1 2 | 10 3 | (+) 500 | -0.003080 |
| 5 2 2 1 | 5 1 1 2 | 11 3 | (+) 501 | 0.003375 |
| 8 2 3 1 | 1 1 1 2 | 13 3 | (-) 503 | 0.002994 |
| 6 1 1 2 | 2 3 2 1 | 5 7 | (+) 555 | 0.003199 |
| 6 1 1 2 | 1 4 1 1 | 1 8 | (+) 566 | 0.002876 |
| 6 1 1 2 | 3 4 1 1 | 3 8 | (+) 568 | -0.003451 |
| 5 1 2 2 | 3 4 1 1 | 9 8 | (-) 574 | 0.004454 |
| 5 1 2 2 | 4 4 1 1 | 10 8 | (+) 575 | -0.004046 |
| 5 1 2 2 | 4 4 1 1 | 10 8 | (-) 575 | 0.005049 |
| 5 1 2 2 | 1 5 1 1 | 7 9 | (-) 587 | 0.003327 |
| 5 1 2 2 | 2 5 1 1 | 8 9 | (-) 588 | 0.007036 |
| 8 1 3 2 | 1 2 1 1 | 13 6 | (-) 548 | -0.003204 |
| 8 1 3 2 | 1 3 1 1 | 13 7 | (+) 563 | -0.003745 |
| 2 1 5 2 | 1 2 1 1 | 14 6 | (+) 549 | 0.007238 |
| 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | -0.005428 |
| 2 1 5 2 | 2 2 1 1 | 15 6 | (+) 550 | 0.003677 |
| 2 1 5 2 | 2 2 1 1 | 15 6 | (-) 550 | 0.002917 |
| 5 6 2 5 | 2 3 1 1 | 8 13 | (+) 648 | 0.003444 |
| 8 6 3 5 | 1 1 1 1 | 13 11 | (-) 623 | -0.003498 |
| 8 6 3 5 | 1 3 1 1 | 13 13 | (-) 653 | -0.003671 |
| 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 656 | -0.004729 |
| 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 657 | 0.003953 |
| 7 3 1 1 | 3 1 1 1 | 3 1 | (-) 658 | 0.003803 |
| 7 3 1 1 | 1 1 2 1 | 4 1 | (-) 659 | -0.003758 |
| 7 3 1 1 | 2 1 2 1 | 5 1 | (-) 660 | -0.006505 |
| 7 3 1 1 | 2 2 1 2 | 2 4 | (-) 702 | -0.005420 |
| 5 3 3 1 | 1 1 1 1 | 8 1 | (-) 663 | -0.009423 |
| 5 3 3 1 | 4 1 1 1 | 11 1 | (-) 666 | -0.005458 |
| 5 3 3 1 | 5 1 1 1 | 12 1 | (-) 667 | 0.004098 |
| 5 3 3 1 | 3 1 1 2 | 10 3 | (+) 695 | 0.003080 |
| 5 3 3 1 | 4 1 1 2 | 11 3 | (+) 696 | -0.003375 |
| 5 3 3 1 | 6 1 1 2 | 13 3 | (-) 698 | -0.002994 |
| 7 1 1 3 | 3 2 2 1 | 6 7 | (-) 751 | 0.003204 |
| 7 1 1 3 | 3 3 1 1 | 3 8 | (+) 763 | -0.003199 |
| 7 1 1 3 | 1 4 1 1 | 1 9 | (+) 776 | 0.003451 |
| 7 1 1 3 | 2 4 1 1 | 2 9 | (-) 777 | -0.004454 |
| 7 1 1 3 | 3 5 2 1 | 6 10 | (-) 796 | 0.007036 |
| 5 1 3 3 | 4 1 1 1 | 11 6 | (-) 741 | -0.003498 |
| 5 1 3 3 | 5 2 1 1 | 12 7 | (+) 757 | -0.007238 |
| 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | 0.005428 |
| 5 1 3 3 | 6 2 1 1 | 13 7 | (+) 758 | -0.003677 |
| 5 1 3 3 | 6 2 1 1 | 13 7 | (-) 758 | -0.002917 |
| 5 1 3 3 | 4 3 1 1 | 11 8 | (+) 771 | 0.003745 |
| 5 1 3 3 | 1 4 1 1 | 8 9 | (+) 783 | 0.004046 |
| 5 1 3 3 | 1 4 1 1 | 8 9 | (-) 783 | -0.005049 |
| 3 1 5 3 | 1 3 1 1 | 14 8 | (+) 774 | -0.002876 |
| 3 1 5 3 | 2 4 1 1 | 15 9 | (-) 790 | 0.003327 |
| 5 7 3 5 | 2 3 1 1 | 9 13 | (+) 844 | -0.003444 |
| 5 7 3 5 | 6 3 1 1 | 13 13 | (-) 848 | 0.003671 |
| 6 4 3 1 | 1 1 1 2 | 6 2 | (+) 865 | -0.004456 |
| 6 4 3 1 | 1 1 1 2 | 6 2 | (-) 865 | -0.005126 |
| 6 4 3 1 | 2 1 1 2 | 7 2 | (+) 866 | -0.002651 |
| 6 4 3 1 | 2 1 1 2 | 7 2 | (-) 866 | -0.003034 |
| 7 3 2 2 | 1 1 1 1 | 3 3 | (+) 871 | -0.003118 |
| 7 3 2 2 | 1 1 1 1 | 3 3 | (-) 871 | -0.004284 |
| 4 3 5 2 | 1 2 1 1 | 9 4 | (+) 886 | 0.004456 |
| 4 3 5 2 | 1 2 1 1 | 9 4 | (-) 886 | 0.005126 |
| 8 2 1 3 | 1 1 1 1 | 1 5 | (+) 887 | 0.002651 |
| 8 2 1 3 | 1 1 1 1 | 1 5 | (-) 887 | 0.003034 |
| 8 2 1 3 | 1 1 2 1 | 2 5 | (+) 888 | 0.009394 |
| 8 2 1 3 | 1 2 1 1 | 1 6 | (+) 896 | -0.003864 |
| 7 2 2 3 | 1 1 1 1 | 3 5 | (+) 889 | 0.003405 |
| 6 2 3 3 | 1 1 1 1 | 6 5 | (+) 892 | 0.003118 |
| 6 2 3 3 | 1 1 1 1 | 6 5 | (-) 892 | 0.004284 |
| 4 2 5 3 | 1 1 1 1 | 9 5 | (+) 895 | 0.003862 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9798
Printed all single excitations greater than 0.199562
Printed all double excitations greater than 0.002645
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.0049 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4630 %
Double Excitation Contribution (+/-): 0.1488 % / 0.3882 %
||T1||/||T2|| : 13.6091
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 | | 0.435274 |
| 5 1 | 1 2 | 7 | | 0.858833 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 6 1 2 2 | 12 6 | (-) 127 | 0.015112 |
| 5 2 1 2 | 2 2 1 1 | 2 12 | (-) 255 | 0.020057 |
| 7 3 3 3 | 1 2 1 1 | 16 14 | (-) 315 | 0.020057 |
| 6 1 1 2 | 3 2 2 1 | 6 6 | (+) 541 | -0.016637 |
| 7 1 1 3 | 1 2 2 1 | 4 7 | (+) 749 | -0.016637 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9637
Printed all single excitations greater than 0.199462
Printed all double excitations greater than 0.014657
*******************************************************************************
--------------------------
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 0.6036201108 16.4253387523
2 0.9391586157 25.5558059255
3 1.1086760355 30.1686095652
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -107.632258796513995
@@ 6 2 -107.296720291646807
@@ 6 3 -107.127202871874445
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.4253 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1118 %
Double Excitation Contribution : 2.8882 %
||T1||/||T2|| : 5.7986
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 | | 0.974441 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 4 1 2 1 | 10 5 | 102 | -0.034322 |
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.080721 |
| 1 1 5 2 | 1 4 1 1 | 19 8 | 180 | -0.039729 |
| 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.061343 |
| 5 4 1 3 | 6 1 2 1 | 12 10 | 219 | -0.037922 |
| 5 6 1 5 | 5 2 1 1 | 5 12 | 258 | -0.043663 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9828
Printed all single excitations greater than 0.197091
Printed all double excitations greater than 0.033989
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.5558 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3271 %
Double Excitation Contribution : 2.6729 %
||T1||/||T2|| : 6.0342
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 | | 0.983344 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 5 4 2 1 | 11 8 | 172 | -0.036561 |
| 6 1 2 2 | 2 5 1 1 | 14 9 | 198 | 0.060636 |
| 1 1 5 2 | 3 3 1 1 | 21 7 | 159 | 0.060316 |
| 5 4 1 3 | 4 1 1 1 | 4 10 | 211 | -0.037128 |
| 5 6 1 5 | 5 2 1 1 | 5 12 | 258 | 0.034988 |
| 1 6 5 5 | 2 1 1 1 | 20 11 | 250 | -0.056647 |
| 5 5 2 5 | 6 4 1 1 | 12 18 | 566 | -0.037391 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9914
Printed all single excitations greater than 0.197309
Printed all double excitations greater than 0.032698
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 30.1686 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0202 %
Double Excitation Contribution : 2.9798 %
||T1||/||T2|| : 5.7060
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 | | 0.981820 |
+-----------------------------------------------------------------------------+
| 6 1 1 1 | 3 4 2 2 | 6 9 | 425 | 0.059817 |
| 5 1 2 1 | 5 4 1 2 | 11 9 | 430 | 0.056192 |
| 8 1 3 1 | 1 4 1 2 | 13 9 | 432 | 0.050533 |
| 2 1 5 1 | 2 4 1 2 | 15 9 | 434 | 0.068725 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9889
Printed all single excitations greater than 0.196998
Printed all double excitations greater than 0.034524
*******************************************************************************
--------------------------
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 0.5386313407 14.6569043606
2 0.9240167850 25.1437757542
3 1.0935805416 29.7578402828
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -107.697247566583854
@@ 6 2 -107.311862122290208
@@ 6 3 -107.142298365703425
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.6569 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3007 %
Double Excitation Contribution (+/-): 0.1934 % / 0.5059 %
||T1||/||T2|| : 11.9163
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 | | 0.981166 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | 0.019455 |
| 1 1 5 2 | 1 4 1 1 | 19 8 | (-) 180 | -0.017532 |
| 1 1 5 2 | 4 5 1 1 | 22 9 | (-) 206 | 0.029370 |
| 5 4 1 3 | 6 1 2 1 | 12 10 | (-) 219 | -0.018429 |
| 5 6 1 5 | 5 2 1 1 | 5 12 | (-) 258 | -0.020534 |
| 7 1 2 3 | 2 4 1 1 | 4 9 | (+) 780 | -0.019462 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9825
Printed all single excitations greater than 0.199299
Printed all double excitations greater than 0.016725
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.1438 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2514 %
Double Excitation Contribution (+/-): 0.2025 % / 0.5461 %
||T1||/||T2|| : 11.5146
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 | | 0.986841 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 5 4 2 1 | 11 8 | (-) 172 | -0.017817 |
| 6 1 2 2 | 2 5 1 1 | 14 9 | (+) 198 | 0.020268 |
| 6 1 2 2 | 2 5 1 1 | 14 9 | (-) 198 | 0.029407 |
| 1 1 5 2 | 3 3 1 1 | 21 7 | (+) 159 | 0.021951 |
| 1 1 5 2 | 3 3 1 1 | 21 7 | (-) 159 | 0.029159 |
| 5 4 1 3 | 4 1 1 1 | 4 10 | (-) 211 | -0.018042 |
| 5 5 2 5 | 6 4 1 1 | 12 18 | (-) 566 | 0.018563 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9887
Printed all single excitations greater than 0.199250
Printed all double excitations greater than 0.017304
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.7578 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0922 %
Double Excitation Contribution (+/-): 0.2472 % / 0.6606 %
||T1||/||T2|| : 10.4481
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 | | 0.986338 |
+-----------------------------------------------------------------------------+
| 6 1 1 1 | 3 4 2 2 | 6 9 | (+) 425 | 0.020221 |
| 6 1 1 1 | 3 4 2 2 | 6 9 | (-) 425 | -0.029712 |
| 5 1 2 1 | 5 4 1 2 | 11 9 | (-) 430 | -0.029429 |
| 8 1 3 1 | 1 4 1 2 | 13 9 | (-) 432 | -0.025058 |
| 2 1 5 1 | 2 4 1 2 | 15 9 | (-) 434 | -0.024795 |
| 8 3 2 2 | 1 2 1 1 | 7 4 | (+) 651 | -0.023993 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9884
Printed all single excitations greater than 0.199090
Printed all double excitations greater than 0.019055
*******************************************************************************
--------------------------
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 0.6036201108 16.4253387523
2 0.9391586157 25.5558059255
3 1.1086760355 30.1686095652
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -107.632258796513995
@@ 7 2 -107.296720291646807
@@ 7 3 -107.127202871874431
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.4253 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1118 %
Double Excitation Contribution : 2.8882 %
||T1||/||T2|| : 5.7986
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 | | 0.974441 |
+-----------------------------------------------------------------------------+
| 5 4 1 2 | 4 1 2 1 | 10 5 | 102 | -0.034322 |
| 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.061343 |
| 5 1 1 3 | 6 5 2 1 | 12 10 | 219 | -0.039729 |
| 1 1 5 3 | 1 3 1 1 | 19 8 | 180 | -0.037922 |
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.080721 |
| 5 7 1 5 | 5 2 1 1 | 5 12 | 258 | -0.043663 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9828
Printed all single excitations greater than 0.197091
Printed all double excitations greater than 0.033989
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.5558 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3271 %
Double Excitation Contribution : 2.6729 %
||T1||/||T2|| : 6.0342
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 | | 0.983344 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 5 3 2 1 | 11 8 | 172 | -0.037128 |
| 5 1 1 3 | 4 5 1 1 | 4 10 | 211 | -0.036561 |
| 6 1 2 3 | 2 4 1 1 | 14 9 | 198 | 0.060316 |
| 1 1 5 3 | 3 2 1 1 | 21 7 | 159 | 0.060636 |
| 5 7 1 5 | 5 2 1 1 | 5 12 | 258 | 0.034988 |
| 1 7 5 5 | 2 1 1 1 | 20 11 | 250 | -0.056647 |
| 5 5 3 5 | 5 4 1 1 | 12 18 | 671 | -0.037391 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9914
Printed all single excitations greater than 0.197309
Printed all double excitations greater than 0.032698
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 30.1686 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0202 %
Double Excitation Contribution : 2.9798 %
||T1||/||T2|| : 5.7060
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 | | 0.981820 |
+-----------------------------------------------------------------------------+
| 5 1 3 1 | 4 5 1 2 | 11 10 | 550 | 0.059817 |
| 7 2 1 2 | 1 1 1 1 | 1 11 | 555 | 0.050533 |
| 7 2 1 2 | 3 1 1 1 | 3 11 | 557 | 0.056192 |
| 7 2 1 2 | 2 1 2 1 | 5 11 | 559 | 0.068725 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9889
Printed all single excitations greater than 0.196998
Printed all double excitations greater than 0.034524
*******************************************************************************
--------------------------
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 0.5386313407 14.6569043606
2 0.9240167850 25.1437757542
3 1.0935805416 29.7578402828
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -107.697247566583840
@@ 7 2 -107.311862122290208
@@ 7 3 -107.142298365703425
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.6569 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3007 %
Double Excitation Contribution (+/-): 0.1934 % / 0.5059 %
||T1||/||T2|| : 11.9163
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 | | 0.981166 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 3 1 1 | 6 8 | (+) 167 | 0.019462 |
| 5 1 1 3 | 6 3 1 1 | 6 8 | (-) 167 | 0.029370 |
| 5 1 1 3 | 6 5 2 1 | 12 10 | (-) 219 | -0.017532 |
| 1 1 5 3 | 1 3 1 1 | 19 8 | (-) 180 | -0.018429 |
| 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | 0.019455 |
| 5 7 1 5 | 5 2 1 1 | 5 12 | (-) 258 | -0.020534 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9825
Printed all single excitations greater than 0.199299
Printed all double excitations greater than 0.016725
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.1438 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2514 %
Double Excitation Contribution (+/-): 0.2025 % / 0.5461 %
||T1||/||T2|| : 11.5146
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 | | 0.986841 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 5 3 2 1 | 11 8 | (-) 172 | -0.018042 |
| 5 1 1 3 | 4 5 1 1 | 4 10 | (-) 211 | -0.017817 |
| 6 1 2 3 | 2 4 1 1 | 14 9 | (+) 198 | 0.021951 |
| 6 1 2 3 | 2 4 1 1 | 14 9 | (-) 198 | 0.029159 |
| 1 1 5 3 | 3 2 1 1 | 21 7 | (+) 159 | 0.020268 |
| 1 1 5 3 | 3 2 1 1 | 21 7 | (-) 159 | 0.029407 |
| 5 5 3 5 | 5 4 1 1 | 12 18 | (-) 671 | 0.018563 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9887
Printed all single excitations greater than 0.199250
Printed all double excitations greater than 0.017304
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.7578 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0922 %
Double Excitation Contribution (+/-): 0.2472 % / 0.6606 %
||T1||/||T2|| : 10.4481
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 | | 0.986338 |
+-----------------------------------------------------------------------------+
| 5 1 3 1 | 4 5 1 2 | 11 10 | (+) 550 | 0.020221 |
| 5 1 3 1 | 4 5 1 2 | 11 10 | (-) 550 | -0.029712 |
| 7 2 1 2 | 1 1 1 1 | 1 11 | (+) 555 | 0.023993 |
| 7 2 1 2 | 1 1 1 1 | 1 11 | (-) 555 | -0.025058 |
| 7 2 1 2 | 3 1 1 1 | 3 11 | (-) 557 | -0.029429 |
| 7 2 1 2 | 2 1 2 1 | 5 11 | (-) 559 | -0.024795 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9884
Printed all single excitations greater than 0.199090
Printed all double excitations greater than 0.019055
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 740
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 6
Start vector guessed from diagonal
... selected element no. 3
Start vector guessed from diagonal
... selected element no. 7
SYMMETRY CLASS NR. 8
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7758034219 21.1106849849
2 0.7848365898 21.3564899870
3 1.5255355718 41.5119345707
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -107.460075485426387
@@ 8 2 -107.451042317535936
@@ 8 3 -106.710343335512675
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.1107 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4801 %
Double Excitation Contribution : 1.5199 %
||T1||/||T2|| : 8.0494
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 | | 0.691903 |
| 7 2 | 1 1 | 3 | | -0.691900 |
+-----------------------------------------------------------------------------+
| 6 1 3 1 | 1 1 1 2 | 6 6 | 602 | -0.026401 |
| 7 3 2 3 | 3 1 1 1 | 5 13 | 664 | 0.026401 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9792
Printed all single excitations greater than 0.198474
Printed all double excitations greater than 0.024657
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.3565 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1427 %
Double Excitation Contribution : 1.8573 %
||T1||/||T2|| : 7.2693
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 | | 0.692872 |
| 7 2 | 1 1 | 3 | | 0.692863 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 2 2 2 2 | 5 4 | 211 | 0.036082 |
| 7 2 1 1 | 2 2 2 2 | 5 4 | 406 | 0.036086 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9812
Printed all single excitations greater than 0.198134
Printed all double excitations greater than 0.027256
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 41.5119 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6242 %
Double Excitation Contribution : 3.3758 %
||T1||/||T2|| : 5.3500
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 | | 0.686338 |
| 7 2 | 2 1 | 4 | | -0.686095 |
+-----------------------------------------------------------------------------+
| 8 1 1 1 | 1 2 1 2 | 1 7 | 606 | -0.039112 |
| 6 1 3 1 | 1 1 1 2 | 6 6 | 602 | -0.040441 |
| 6 1 3 1 | 3 1 1 2 | 8 6 | 604 | -0.038642 |
| 7 3 2 3 | 1 1 1 1 | 3 13 | 662 | 0.038657 |
| 7 3 2 3 | 3 1 1 1 | 5 13 | 664 | 0.040455 |
| 6 3 3 3 | 2 1 1 1 | 7 13 | 666 | 0.039125 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9752
Printed all single excitations greater than 0.196595
Printed all double excitations greater than 0.036747
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 1471
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 6
Start vector guessed from diagonal
... selected element no. 3
Start vector guessed from diagonal
... selected element no. 7
SYMMETRY CLASS NR. 8
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7395358538 20.1237942561
2 0.7742114955 21.0673664647
3 1.4974643928 40.7480789331
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -107.496343053484779
@@ 8 2 -107.461667411800477
@@ 8 3 -106.738414514534341
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.1238 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5629 %
Double Excitation Contribution (+/-): 0.1154 % / 0.3217 %
||T1||/||T2|| : 15.0920
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 | | 0.691542 |
| 7 2 | 1 1 | 3 | | 0.691521 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 1 1 2 1 | 7 3 | (-) 53 | 0.002801 |
| 5 3 1 2 | 3 1 2 1 | 9 3 | (-) 55 | 0.002802 |
| 7 3 3 2 | 1 2 1 1 | 16 4 | (+) 85 | -0.004822 |
| 1 3 5 2 | 1 2 1 1 | 19 4 | (-) 88 | -0.004619 |
| 1 3 5 2 | 3 2 1 1 | 21 4 | (-) 90 | -0.005762 |
| 5 2 1 3 | 3 1 1 1 | 3 5 | (-) 95 | 0.003978 |
| 5 2 1 3 | 4 1 1 1 | 4 5 | (-) 96 | 0.002811 |
| 5 2 1 3 | 5 1 1 1 | 5 5 | (-) 97 | 0.004779 |
| 5 2 1 3 | 1 2 1 1 | 1 6 | (+) 116 | 0.003864 |
| 5 2 1 3 | 1 2 1 1 | 1 6 | (-) 116 | 0.004778 |
| 5 2 1 3 | 3 2 1 1 | 3 6 | (-) 118 | 0.003979 |
| 6 2 2 3 | 2 1 1 1 | 14 5 | (+) 106 | -0.004822 |
| 7 2 3 3 | 1 1 1 1 | 16 5 | (+) 108 | -0.009393 |
| 7 2 3 3 | 2 1 1 1 | 17 5 | (+) 109 | -0.003404 |
| 7 2 3 3 | 2 1 1 1 | 17 5 | (-) 109 | -0.005761 |
| 1 2 5 3 | 1 1 1 1 | 19 5 | (-) 111 | -0.004620 |
| 1 2 5 3 | 5 1 1 1 | 23 5 | (+) 115 | -0.003863 |
| 1 2 5 3 | 5 1 1 1 | 23 5 | (-) 115 | 0.002810 |
| 1 2 5 3 | 4 2 1 1 | 22 6 | (-) 137 | 0.004320 |
| 5 8 1 5 | 1 1 1 1 | 1 7 | (-) 139 | 0.004320 |
| 6 3 1 1 | 1 1 1 1 | 1 1 | (-) 162 | -0.004730 |
| 6 3 1 1 | 2 1 1 1 | 2 1 | (-) 163 | 0.003952 |
| 6 3 1 1 | 3 1 1 1 | 3 1 | (-) 164 | 0.003803 |
| 6 3 1 1 | 1 1 2 1 | 4 1 | (-) 165 | -0.003758 |
| 6 3 1 1 | 2 1 2 1 | 5 1 | (-) 166 | -0.009423 |
| 5 3 2 1 | 2 1 1 1 | 8 1 | (-) 169 | -0.006506 |
| 5 3 2 1 | 5 1 1 1 | 11 1 | (-) 172 | -0.005459 |
| 5 3 2 1 | 6 1 1 1 | 12 1 | (-) 173 | 0.004099 |
| 5 3 2 1 | 4 1 1 2 | 10 3 | (+) 201 | 0.003080 |
| 5 3 2 1 | 5 1 1 2 | 11 3 | (+) 202 | -0.003375 |
| 8 3 3 1 | 1 1 1 2 | 13 3 | (-) 204 | -0.002995 |
| 2 3 5 1 | 1 1 1 2 | 14 3 | (-) 205 | -0.005421 |
| 6 1 1 3 | 2 2 2 1 | 5 7 | (+) 256 | -0.003199 |
| 6 1 1 3 | 1 3 1 1 | 1 8 | (+) 267 | -0.002875 |
| 6 1 1 3 | 3 3 1 1 | 3 8 | (+) 269 | 0.003450 |
| 6 1 1 3 | 2 4 1 1 | 2 9 | (-) 283 | 0.003497 |
| 5 1 2 3 | 5 1 1 1 | 11 6 | (-) 247 | 0.003204 |
| 5 1 2 3 | 1 3 1 1 | 7 8 | (-) 273 | -0.004454 |
| 5 1 2 3 | 4 3 1 1 | 10 8 | (+) 276 | 0.004047 |
| 5 1 2 3 | 4 3 1 1 | 10 8 | (-) 276 | -0.005049 |
| 5 1 2 3 | 2 4 1 1 | 8 9 | (+) 289 | -0.003118 |
| 8 1 3 3 | 1 2 1 1 | 13 7 | (+) 264 | 0.003745 |
| 2 1 5 3 | 1 1 1 1 | 14 6 | (+) 250 | -0.007236 |
| 2 1 5 3 | 1 1 1 1 | 14 6 | (-) 250 | 0.005428 |
| 2 1 5 3 | 2 1 1 1 | 15 6 | (+) 251 | -0.003678 |
| 2 1 5 3 | 2 1 1 1 | 15 6 | (-) 251 | -0.002917 |
| 6 7 1 5 | 2 2 1 1 | 2 12 | (-) 328 | 0.007036 |
| 5 7 2 5 | 3 3 1 1 | 9 13 | (+) 350 | -0.003444 |
| 8 7 3 5 | 1 3 1 1 | 13 13 | (-) 354 | 0.003672 |
| 2 7 5 5 | 1 1 1 1 | 14 11 | (-) 325 | 0.003327 |
| 7 2 1 1 | 1 1 1 1 | 1 1 | (-) 357 | -0.004730 |
| 7 2 1 1 | 2 1 1 1 | 2 1 | (-) 358 | 0.003952 |
| 7 2 1 1 | 3 1 1 1 | 3 1 | (-) 359 | 0.003803 |
| 7 2 1 1 | 1 1 2 1 | 4 1 | (-) 360 | -0.003758 |
| 7 2 1 1 | 1 2 2 2 | 4 4 | (-) 405 | -0.005421 |
| 8 2 2 1 | 1 1 1 1 | 7 1 | (-) 363 | 0.006506 |
| 5 2 3 1 | 3 1 1 1 | 10 1 | (-) 366 | -0.009423 |
| 5 2 3 1 | 4 1 1 1 | 11 1 | (-) 367 | -0.005458 |
| 5 2 3 1 | 5 1 1 1 | 12 1 | (-) 368 | 0.004099 |
| 5 2 3 1 | 3 1 1 2 | 10 3 | (+) 396 | 0.003080 |
| 5 2 3 1 | 4 1 1 2 | 11 3 | (+) 397 | -0.003375 |
| 5 2 3 1 | 6 1 1 2 | 13 3 | (-) 399 | -0.002995 |
| 7 1 1 2 | 3 4 1 1 | 3 8 | (+) 464 | -0.003199 |
| 7 1 1 2 | 1 5 1 1 | 1 9 | (+) 477 | 0.003450 |
| 7 1 1 2 | 1 5 2 1 | 4 9 | (-) 480 | 0.004454 |
| 5 1 3 2 | 3 2 1 1 | 10 6 | (-) 441 | -0.003327 |
| 5 1 3 2 | 1 3 1 1 | 8 7 | (-) 454 | -0.003204 |
| 5 1 3 2 | 5 3 1 1 | 12 7 | (+) 458 | -0.007236 |
| 5 1 3 2 | 5 3 1 1 | 12 7 | (-) 458 | 0.005428 |
| 5 1 3 2 | 6 3 1 1 | 13 7 | (+) 459 | -0.003678 |
| 5 1 3 2 | 6 3 1 1 | 13 7 | (-) 459 | -0.002917 |
| 5 1 3 2 | 4 4 1 1 | 11 8 | (+) 472 | 0.003745 |
| 5 1 3 2 | 1 5 1 1 | 8 9 | (+) 484 | 0.004047 |
| 5 1 3 2 | 1 5 1 1 | 8 9 | (-) 484 | -0.005050 |
| 3 1 5 2 | 1 2 1 1 | 14 6 | (-) 445 | 0.007036 |
| 3 1 5 2 | 1 4 1 1 | 14 8 | (+) 475 | -0.002875 |
| 7 4 1 3 | 2 1 2 1 | 5 10 | (-) 496 | -0.003497 |
| 7 4 1 3 | 3 1 2 1 | 6 10 | (+) 497 | 0.003118 |
| 5 6 3 5 | 1 3 1 1 | 8 13 | (+) 544 | -0.003444 |
| 5 6 3 5 | 6 3 1 1 | 13 13 | (-) 549 | 0.003672 |
| 8 1 1 1 | 1 1 1 2 | 1 6 | (+) 597 | 0.006830 |
| 8 1 1 1 | 1 1 1 2 | 1 6 | (-) 597 | -0.009574 |
| 8 1 1 1 | 1 1 2 2 | 2 6 | (+) 598 | -0.003174 |
| 8 1 1 1 | 1 1 2 2 | 2 6 | (-) 598 | 0.003059 |
| 8 1 1 1 | 1 2 1 2 | 1 7 | (-) 606 | -0.007749 |
| 8 1 1 1 | 1 2 2 2 | 2 7 | (-) 607 | 0.003082 |
| 8 1 1 1 | 1 4 1 2 | 1 9 | (-) 624 | -0.006824 |
| 7 1 2 1 | 3 5 1 1 | 5 5 | (+) 592 | -0.004729 |
| 7 1 2 1 | 1 1 1 2 | 3 6 | (+) 599 | 0.002651 |
| 7 1 2 1 | 1 1 1 2 | 3 6 | (-) 599 | 0.003034 |
| 7 1 2 1 | 2 1 1 2 | 4 6 | (+) 600 | 0.003023 |
| 7 1 2 1 | 2 1 1 2 | 4 6 | (-) 600 | -0.003571 |
| 7 1 2 1 | 1 2 1 2 | 3 7 | (-) 608 | 0.004303 |
| 7 1 2 1 | 2 2 1 2 | 4 7 | (-) 609 | 0.004284 |
| 7 1 2 1 | 1 3 1 2 | 3 8 | (+) 617 | 0.003964 |
| 7 1 2 1 | 1 3 1 2 | 3 8 | (-) 617 | -0.004473 |
| 7 1 2 1 | 2 3 1 2 | 4 8 | (+) 618 | -0.004144 |
| 7 1 2 1 | 2 3 1 2 | 4 8 | (-) 618 | 0.005870 |
| 7 1 2 1 | 1 4 1 2 | 3 9 | (-) 626 | -0.005832 |
| 7 1 2 1 | 2 4 1 2 | 4 9 | (-) 627 | 0.004470 |
| 6 1 3 1 | 1 5 1 1 | 6 5 | (-) 593 | 0.002926 |
| 6 1 3 1 | 2 5 1 1 | 7 5 | (+) 594 | 0.004457 |
| 6 1 3 1 | 2 5 1 1 | 7 5 | (-) 594 | 0.005126 |
| 6 1 3 1 | 3 5 1 1 | 8 5 | (+) 595 | -0.003369 |
| 6 1 3 1 | 1 1 1 2 | 6 6 | (-) 602 | -0.012503 |
| 6 1 3 1 | 2 1 1 2 | 7 6 | (-) 603 | 0.004208 |
| 6 1 3 1 | 3 1 1 2 | 8 6 | (-) 604 | -0.010333 |
| 6 1 3 1 | 3 3 1 2 | 8 8 | (-) 622 | -0.004967 |
| 4 1 5 1 | 1 1 1 2 | 9 6 | (-) 605 | 0.003045 |
| 8 2 1 2 | 1 2 2 1 | 2 12 | (+) 652 | -0.004729 |
| 7 2 2 2 | 1 2 1 1 | 3 12 | (-) 653 | 0.002926 |
| 7 2 2 2 | 2 2 1 1 | 4 12 | (+) 654 | -0.004457 |
| 7 2 2 2 | 2 2 1 1 | 4 12 | (-) 654 | -0.005126 |
| 7 2 2 2 | 3 2 1 1 | 5 12 | (+) 655 | -0.003369 |
| 6 2 3 2 | 2 2 1 1 | 7 12 | (+) 657 | 0.006829 |
| 6 2 3 2 | 2 2 1 1 | 7 12 | (-) 657 | -0.009573 |
| 6 2 3 2 | 3 2 1 1 | 8 12 | (+) 658 | -0.003174 |
| 6 2 3 2 | 3 2 1 1 | 8 12 | (-) 658 | 0.003058 |
| 4 2 5 2 | 1 2 1 1 | 9 12 | (+) 659 | -0.002651 |
| 4 2 5 2 | 1 2 1 1 | 9 12 | (-) 659 | -0.003035 |
| 8 3 1 3 | 1 1 1 1 | 1 13 | (+) 660 | 0.003023 |
| 8 3 1 3 | 1 1 1 1 | 1 13 | (-) 660 | -0.003571 |
| 8 3 1 3 | 1 2 1 1 | 1 14 | (-) 669 | -0.004284 |
| 7 3 2 3 | 1 1 1 1 | 3 13 | (+) 662 | 0.009393 |
| 7 3 2 3 | 1 1 1 1 | 3 13 | (-) 662 | -0.010333 |
| 7 3 2 3 | 2 1 1 1 | 4 13 | (+) 663 | 0.003405 |
| 7 3 2 3 | 2 1 1 1 | 4 13 | (-) 663 | 0.003045 |
| 7 3 2 3 | 3 1 1 1 | 5 13 | (-) 664 | -0.012503 |
| 6 3 3 3 | 1 1 1 1 | 6 13 | (-) 665 | 0.004208 |
| 6 3 3 3 | 2 1 1 1 | 7 13 | (-) 666 | -0.007748 |
| 6 3 3 3 | 3 1 1 1 | 8 13 | (-) 667 | 0.003082 |
| 4 3 5 3 | 1 1 1 1 | 9 13 | (-) 668 | 0.004303 |
| 4 3 5 3 | 1 2 1 1 | 9 14 | (+) 677 | 0.003964 |
| 4 3 5 3 | 1 2 1 1 | 9 14 | (-) 677 | -0.004473 |
| 8 5 1 5 | 1 1 1 1 | 1 15 | (+) 678 | -0.004144 |
| 8 5 1 5 | 1 1 1 1 | 1 15 | (-) 678 | 0.005871 |
| 8 5 1 5 | 1 2 1 1 | 1 16 | (-) 687 | 0.004470 |
| 7 5 2 5 | 3 1 1 1 | 5 15 | (+) 682 | 0.003863 |
| 7 5 2 5 | 3 1 1 1 | 5 15 | (-) 682 | -0.006824 |
| 6 5 3 5 | 1 1 1 1 | 6 15 | (+) 683 | -0.003864 |
| 6 5 3 5 | 2 1 1 1 | 7 15 | (-) 684 | -0.004967 |
| 4 5 5 5 | 1 1 1 1 | 9 15 | (-) 686 | -0.005832 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9798
Printed all single excitations greater than 0.199562
Printed all double excitations greater than 0.002645
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.0674 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4154 %
Double Excitation Contribution (+/-): 0.1428 % / 0.4418 %
||T1||/||T2|| : 13.0405
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 | | -0.694990 |
| 7 2 | 1 1 | 3 | | 0.694992 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 211 | 0.017826 |
| 7 2 1 1 | 2 2 2 2 | 5 4 | (-) 406 | -0.017827 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9832
Printed all single excitations greater than 0.199415
Printed all double excitations greater than 0.015292
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 40.7481 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0274 %
Double Excitation Contribution (+/-): 0.1952 % / 0.7774 %
||T1||/||T2|| : 10.0904
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 | | 0.689489 |
| 7 2 | 2 1 | 4 | | 0.689478 |
+-----------------------------------------------------------------------------+
| 7 3 3 2 | 3 2 1 1 | 18 4 | (-) 87 | 0.012229 |
| 1 3 5 2 | 1 2 1 1 | 19 4 | (-) 88 | 0.004166 |
| 1 3 5 2 | 2 2 1 1 | 20 4 | (-) 89 | 0.015741 |
| 1 3 5 2 | 3 2 1 1 | 21 4 | (-) 90 | 0.004949 |
| 1 3 5 2 | 5 2 1 1 | 23 4 | (+) 92 | -0.005004 |
| 5 2 1 3 | 2 1 1 1 | 2 5 | (-) 94 | -0.008718 |
| 5 2 1 3 | 4 1 1 1 | 4 5 | (-) 96 | -0.010273 |
| 5 2 1 3 | 2 2 1 1 | 2 6 | (-) 117 | -0.008718 |
| 7 2 3 3 | 1 1 1 1 | 16 5 | (-) 108 | 0.015739 |
| 7 2 3 3 | 2 1 1 1 | 17 5 | (+) 109 | 0.004690 |
| 7 2 3 3 | 2 1 1 1 | 17 5 | (-) 109 | 0.004951 |
| 7 2 3 3 | 3 1 1 1 | 18 5 | (-) 110 | 0.012231 |
| 1 2 5 3 | 1 1 1 1 | 19 5 | (-) 111 | 0.004164 |
| 1 2 5 3 | 3 1 1 1 | 21 5 | (+) 113 | -0.005004 |
| 1 2 5 3 | 5 1 1 1 | 23 5 | (+) 115 | -0.014146 |
| 1 2 5 3 | 5 1 1 1 | 23 5 | (-) 115 | -0.010273 |
| 1 2 5 3 | 3 2 1 1 | 21 6 | (-) 136 | -0.005663 |
| 1 2 5 3 | 5 2 1 1 | 23 6 | (-) 138 | -0.005664 |
| 6 3 1 1 | 3 2 1 1 | 3 2 | (-) 179 | -0.008794 |
| 6 3 1 1 | 3 2 2 1 | 6 2 | (-) 182 | -0.006998 |
| 6 3 1 1 | 1 2 1 2 | 1 4 | (-) 207 | -0.007624 |
| 6 3 1 1 | 3 2 2 2 | 6 4 | (-) 212 | 0.008667 |
| 5 3 2 1 | 6 1 1 1 | 12 1 | (+) 173 | -0.006023 |
| 5 3 2 1 | 6 1 1 1 | 12 1 | (-) 173 | 0.004055 |
| 5 3 2 1 | 3 2 1 1 | 9 2 | (+) 185 | 0.006022 |
| 5 3 2 1 | 3 2 1 1 | 9 2 | (-) 185 | -0.009082 |
| 2 3 5 1 | 1 1 1 1 | 14 1 | (-) 175 | -0.004670 |
| 6 4 1 2 | 3 1 1 1 | 3 5 | (-) 224 | -0.009893 |
| 6 1 1 3 | 3 1 2 1 | 6 6 | (+) 242 | -0.004807 |
| 6 1 1 3 | 1 2 2 1 | 4 7 | (+) 255 | 0.005585 |
| 5 1 2 3 | 5 1 1 1 | 11 6 | (-) 247 | -0.004211 |
| 5 1 2 3 | 6 2 1 1 | 12 7 | (-) 263 | 0.007033 |
| 5 1 2 3 | 1 3 1 1 | 7 8 | (-) 273 | 0.004230 |
| 5 1 2 3 | 5 3 1 1 | 11 8 | (-) 277 | -0.004479 |
| 2 1 5 3 | 1 1 1 1 | 14 6 | (+) 250 | -0.007651 |
| 2 1 5 3 | 1 1 1 1 | 14 6 | (-) 250 | -0.009612 |
| 2 1 5 3 | 2 1 1 1 | 15 6 | (+) 251 | -0.005742 |
| 2 1 5 3 | 2 1 1 1 | 15 6 | (-) 251 | 0.005460 |
| 6 7 1 5 | 3 2 1 1 | 3 12 | (-) 329 | 0.004008 |
| 5 7 2 5 | 5 2 1 1 | 11 12 | (+) 337 | 0.006909 |
| 7 2 1 1 | 2 2 2 1 | 5 2 | (-) 376 | 0.006998 |
| 7 2 1 1 | 3 2 2 2 | 6 4 | (-) 407 | 0.008667 |
| 5 2 3 1 | 5 1 1 1 | 12 1 | (-) 368 | 0.004054 |
| 5 2 3 1 | 1 2 1 1 | 8 2 | (-) 379 | -0.008794 |
| 5 2 3 1 | 2 2 1 1 | 9 2 | (-) 380 | -0.009082 |
| 3 2 5 1 | 1 1 1 1 | 14 1 | (-) 370 | -0.004670 |
| 3 2 5 1 | 2 1 1 2 | 15 3 | (-) 401 | -0.007623 |
| 7 1 1 2 | 3 1 1 1 | 3 5 | (-) 419 | -0.009894 |
| 7 1 1 2 | 1 3 2 1 | 4 7 | (+) 450 | -0.004806 |
| 7 1 1 2 | 2 4 1 1 | 2 8 | (+) 463 | 0.005584 |
| 7 1 1 2 | 3 4 2 1 | 6 8 | (+) 467 | 0.005195 |
| 7 1 1 2 | 1 5 2 1 | 4 9 | (-) 480 | -0.004230 |
| 5 1 3 2 | 1 3 1 1 | 8 7 | (+) 454 | -0.004586 |
| 5 1 3 2 | 1 3 1 1 | 8 7 | (-) 454 | 0.004211 |
| 5 1 3 2 | 5 3 1 1 | 12 7 | (+) 458 | -0.007642 |
| 5 1 3 2 | 5 3 1 1 | 12 7 | (-) 458 | -0.009623 |
| 5 1 3 2 | 6 3 1 1 | 13 7 | (+) 459 | -0.005740 |
| 5 1 3 2 | 6 3 1 1 | 13 7 | (-) 459 | 0.005462 |
| 5 1 3 2 | 3 4 1 1 | 10 8 | (-) 471 | 0.007031 |
| 5 1 3 2 | 2 5 1 1 | 9 9 | (-) 485 | -0.004478 |
| 3 1 5 2 | 2 2 1 1 | 15 6 | (-) 446 | 0.004008 |
| 5 6 3 5 | 3 2 1 1 | 10 12 | (+) 531 | 0.006909 |
| 8 1 1 1 | 1 1 1 2 | 1 6 | (+) 597 | 0.011157 |
| 8 1 1 1 | 1 1 1 2 | 1 6 | (-) 597 | -0.016440 |
| 8 1 1 1 | 1 1 2 2 | 2 6 | (+) 598 | -0.006744 |
| 8 1 1 1 | 1 1 2 2 | 2 6 | (-) 598 | 0.014324 |
| 8 1 1 1 | 1 2 1 2 | 1 7 | (-) 606 | -0.019486 |
| 8 1 1 1 | 1 2 2 2 | 2 7 | (-) 607 | 0.009213 |
| 8 1 1 1 | 1 4 1 2 | 1 9 | (-) 624 | -0.006748 |
| 7 1 2 1 | 3 5 1 1 | 5 5 | (+) 592 | -0.004816 |
| 7 1 2 1 | 1 3 1 2 | 3 8 | (+) 617 | 0.005277 |
| 7 1 2 1 | 1 3 1 2 | 3 8 | (-) 617 | -0.007117 |
| 7 1 2 1 | 1 4 1 2 | 3 9 | (-) 626 | -0.006019 |
| 6 1 3 1 | 1 5 1 1 | 6 5 | (-) 593 | 0.004727 |
| 6 1 3 1 | 1 1 1 2 | 6 6 | (-) 602 | -0.017142 |
| 6 1 3 1 | 3 1 1 2 | 8 6 | (-) 604 | -0.019645 |
| 6 1 3 1 | 3 3 1 2 | 8 8 | (-) 622 | -0.009868 |
| 4 1 5 1 | 1 2 1 2 | 9 7 | (+) 614 | 0.004123 |
| 4 1 5 1 | 1 2 1 2 | 9 7 | (-) 614 | 0.004859 |
| 4 1 5 1 | 1 3 1 2 | 9 8 | (-) 623 | 0.004192 |
| 8 2 1 2 | 1 2 2 1 | 2 12 | (+) 652 | -0.004815 |
| 7 2 2 2 | 1 1 1 1 | 3 11 | (-) 644 | 0.003977 |
| 7 2 2 2 | 1 2 1 1 | 3 12 | (-) 653 | 0.004727 |
| 6 2 3 2 | 2 2 1 1 | 7 12 | (+) 657 | 0.011158 |
| 6 2 3 2 | 2 2 1 1 | 7 12 | (-) 657 | -0.016442 |
| 6 2 3 2 | 3 2 1 1 | 8 12 | (+) 658 | -0.006746 |
| 6 2 3 2 | 3 2 1 1 | 8 12 | (-) 658 | 0.014327 |
| 7 3 2 3 | 1 1 1 1 | 3 13 | (-) 662 | -0.019653 |
| 7 3 2 3 | 2 1 1 1 | 4 13 | (+) 663 | -0.004689 |
| 7 3 2 3 | 3 1 1 1 | 5 13 | (-) 664 | -0.017149 |
| 6 3 3 3 | 2 1 1 1 | 7 13 | (-) 666 | -0.019479 |
| 6 3 3 3 | 3 1 1 1 | 8 13 | (-) 667 | 0.009211 |
| 6 3 3 3 | 1 2 1 1 | 6 14 | (+) 674 | -0.004123 |
| 6 3 3 3 | 1 2 1 1 | 6 14 | (-) 674 | -0.004859 |
| 4 3 5 3 | 1 2 1 1 | 9 14 | (+) 677 | 0.005274 |
| 4 3 5 3 | 1 2 1 1 | 9 14 | (-) 677 | -0.007114 |
| 7 5 2 5 | 3 1 1 1 | 5 15 | (+) 682 | 0.014144 |
| 7 5 2 5 | 3 1 1 1 | 5 15 | (-) 682 | -0.006746 |
| 6 5 3 5 | 2 1 1 1 | 7 15 | (-) 684 | -0.009866 |
| 6 5 3 5 | 3 1 1 1 | 8 15 | (-) 685 | 0.004192 |
| 6 5 3 5 | 2 3 1 1 | 7 17 | (-) 702 | 0.003978 |
| 4 5 5 5 | 1 1 1 1 | 9 15 | (-) 686 | -0.006016 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9792
Printed all single excitations greater than 0.199025
Printed all double excitations greater than 0.003945
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 : -108.2358789073316814
Iter. 1: Coupled cluster CCSD energy : -108.2462015548341299
Iter. 2: Coupled cluster CCSD energy : -108.2500144519420502
Iter. 3: Coupled cluster CCSD energy : -108.2499840711779058
Iter. 4: Coupled cluster CCSD energy : -108.2500220691999289
Iter. 5: Coupled cluster CCSD energy : -108.2500236681867420
Iter. 6: Coupled cluster CCSD energy : -108.2500239340395609
Iter. 7: Coupled cluster CCSD energy : -108.2500240987523199
Iter. 8: Coupled cluster CCSD energy : -108.2500240860295975
Iter. 9: Coupled cluster CCSD energy : -108.2500240836523204
CCSD energy converged to within 0.10D-07 is -108.250024083652
Final 2-norm of the CC vector function: 9.99427667D-08
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -108.0082895335
Total RSTAR energy: -108.2358789073
Total CCSD energy: -108.2500240837
+--------------------------------------------+
! 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 0.9033574721 24.5816072511
2 0.9744988559 26.5174627807
3 1.0944058840 29.7802989908
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -107.346666611595083
@@ 1 2 -107.275525227729943
@@ 1 3 -107.155618199664886
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 24.5816 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7510 %
Double Excitation Contribution : 4.2490 %
||T1||/||T2|| : 4.7471
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 | | 0.300340 |
| 5 5 | 1 1 | 15 | | 0.900570 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 1 2 | 15 6 | 111 | 0.057055 |
| 5 1 5 1 | 1 2 1 2 | 15 7 | 112 | -0.048965 |
| 5 5 5 5 | 1 1 1 1 | 15 15 | 120 | 0.055001 |
| 6 5 2 1 | 1 1 1 2 | 13 7 | 505 | 0.059318 |
| 7 5 3 1 | 1 1 1 2 | 16 7 | 547 | 0.059318 |
| 1 5 5 1 | 2 1 1 2 | 20 7 | 617 | -0.047009 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9587
Printed all single excitations greater than 0.195705
Printed all double excitations greater than 0.041226
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.5175 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0541 %
Double Excitation Contribution : 4.9459 %
||T1||/||T2|| : 4.3839
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 | | 0.901718 |
| 5 5 | 1 1 | 15 | | -0.327516 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 7 6 | 27 | -0.056491 |
| 6 5 2 1 | 1 1 1 2 | 13 7 | 505 | -0.051197 |
| 7 5 3 1 | 1 1 1 2 | 16 7 | 547 | -0.051197 |
| 1 6 5 2 | 1 1 1 1 | 19 13 | 604 | 0.079171 |
| 1 7 5 3 | 1 1 1 1 | 19 16 | 607 | 0.079171 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9702
Printed all single excitations greater than 0.194991
Printed all double excitations greater than 0.044479
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.7803 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9232 %
Double Excitation Contribution : 5.0768 %
||T1||/||T2|| : 4.3240
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 | | 0.932962 |
+-----------------------------------------------------------------------------+
| 6 2 5 1 | 1 1 1 2 | 11 3 | 268 | 0.059070 |
| 7 3 5 1 | 1 1 1 2 | 11 3 | 359 | 0.059070 |
| 1 6 5 2 | 2 1 1 1 | 20 13 | 623 | 0.071993 |
| 1 7 5 3 | 2 1 1 1 | 20 16 | 626 | 0.071993 |
| 1 1 5 5 | 2 2 1 1 | 20 20 | 630 | -0.047267 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9434
Printed all single excitations greater than 0.194857
Printed all double excitations greater than 0.045064
--------------------------
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 0.8079302223 21.9848996938
2 0.9575526281 26.0563324639
3 1.0116535015 27.5284921165
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -107.442093861352674
@@ 1 2 -107.292471455574116
@@ 1 3 -107.238370582159675
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.9849 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3423 %
Double Excitation Contribution (+/-): 0.1278 % / 0.5299 %
||T1||/||T2|| : 12.2901
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 | | 0.489264 |
| 1 1 | 2 2 | 7 | | -0.214393 |
| 5 5 | 1 1 | 15 | | 0.834211 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 2 1 2 | 15 7 | (-) 112 | 0.016515 |
| 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 505 | 0.019566 |
| 7 5 3 1 | 1 1 1 2 | 16 7 | (-) 547 | 0.019566 |
| 5 6 2 1 | 1 1 1 2 | 7 4 | (-) 721 | -0.017254 |
| 5 7 3 1 | 1 1 1 2 | 8 4 | (-) 848 | -0.017254 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9914
Printed all single excitations greater than 0.199341
Printed all double excitations greater than 0.016220
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.0563 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5345 %
Double Excitation Contribution (+/-): 0.3200 % / 1.1455 %
||T1||/||T2|| : 8.1998
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 | | 0.851018 |
| 1 1 | 2 2 | 7 | | 0.277433 |
| 5 5 | 1 1 | 15 | | -0.407559 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 1 2 | 15 6 | (-) 111 | 0.033719 |
| 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 505 | -0.026428 |
| 7 5 3 1 | 1 1 1 2 | 16 7 | (-) 547 | -0.026428 |
| 1 6 5 2 | 1 1 1 1 | 19 13 | (-) 604 | -0.037566 |
| 1 7 5 3 | 1 1 1 1 | 19 16 | (-) 607 | -0.037566 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9862
Printed all single excitations greater than 0.198529
Printed all double excitations greater than 0.024212
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.5285 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5471 %
Double Excitation Contribution (+/-): 0.4074 % / 1.0455 %
||T1||/||T2|| : 8.2357
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 | | 0.818066 |
| 2 2 | 1 1 | 11 | | -0.300698 |
| 3 3 | 1 1 | 13 | | -0.300698 |
| 5 5 | 1 1 | 15 | | 0.320914 |
+-----------------------------------------------------------------------------+
| 1 6 5 2 | 2 1 1 1 | 20 13 | (-) 623 | -0.033152 |
| 1 7 5 3 | 2 1 1 1 | 20 16 | (-) 626 | -0.033152 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9774
Printed all single excitations greater than 0.198542
Printed all double excitations greater than 0.024107
*******************************************************************************
--------------------------
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 0.6503110791 17.6958646298
2 0.9264654254 25.2104066471
3 1.1653924639 31.7119420910
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -107.599713004535431
@@ 2 2 -107.323558658278813
@@ 2 3 -107.084631619737891
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.6959 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9778 %
Double Excitation Contribution : 5.0222 %
||T1||/||T2|| : 4.3487
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 | | 0.965647 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.122405 |
| 5 5 2 1 | 2 6 1 1 | 8 6 | 434 | -0.050291 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | 0.079680 |
| 2 5 5 1 | 1 6 1 1 | 14 6 | 440 | -0.050085 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9792
Printed all single excitations greater than 0.194913
Printed all double excitations greater than 0.044821
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.2104 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7856 %
Double Excitation Contribution : 4.2144 %
||T1||/||T2|| : 4.7674
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 | | 0.974012 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 4 4 1 1 | 8 4 | 47 | -0.070780 |
| 6 5 5 5 | 2 2 1 1 | 12 16 | 207 | 0.044142 |
| 6 1 1 5 | 1 4 2 1 | 4 22 | 670 | -0.042266 |
| 5 1 2 5 | 6 3 1 1 | 12 21 | 663 | 0.067899 |
| 2 1 5 5 | 2 3 1 1 | 15 21 | 666 | 0.071018 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9834
Printed all single excitations greater than 0.195740
Printed all double excitations greater than 0.041058
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 31.7119 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0205 %
Double Excitation Contribution : 3.9795 %
||T1||/||T2|| : 4.9121
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 | | 0.975351 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 3 1 2 | 2 8 | 93 | 0.046890 |
| 2 1 1 1 | 2 3 2 2 | 4 8 | 95 | 0.063414 |
| 1 1 2 1 | 4 2 1 2 | 8 7 | 86 | 0.069743 |
| 6 1 5 1 | 3 2 1 2 | 13 7 | 91 | 0.061606 |
| 6 5 5 5 | 1 2 1 1 | 11 16 | 206 | 0.053286 |
| 5 5 2 1 | 1 5 1 2 | 7 11 | 508 | 0.047650 |
| 8 5 3 1 | 1 6 1 1 | 13 6 | 439 | 0.052642 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9870
Printed all single excitations greater than 0.195980
Printed all double excitations greater than 0.039898
*******************************************************************************
--------------------------
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 0.5475638652 14.8999707142
2 0.8986992453 24.4548504517
3 1.1437965100 31.1242862906
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -107.702460218497123
@@ 2 2 -107.351324838401055
@@ 2 3 -107.106227573689367
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.9000 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0715 %
Double Excitation Contribution (+/-): 0.1598 % / 0.7687 %
||T1||/||T2|| : 10.3296
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 | | 0.980911 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.022074 |
| 5 5 2 1 | 2 6 1 1 | 8 6 | (-) 434 | 0.019702 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | 0.021759 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | -0.039472 |
| 5 5 2 1 | 5 6 1 1 | 11 6 | (-) 437 | 0.022135 |
| 2 5 5 1 | 1 6 1 1 | 14 6 | (-) 440 | 0.025178 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9830
Printed all single excitations greater than 0.199069
Printed all double excitations greater than 0.019272
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.4549 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8687 %
Double Excitation Contribution (+/-): 0.2162 % / 0.9152 %
||T1||/||T2|| : 9.3483
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 | | 0.985535 |
+-----------------------------------------------------------------------------+
| 6 1 1 5 | 1 4 2 1 | 4 22 | (-) 670 | 0.024047 |
| 5 1 2 5 | 6 3 1 1 | 12 21 | (-) 663 | -0.035372 |
| 2 1 5 5 | 2 3 1 1 | 15 21 | (-) 666 | -0.035067 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9871
Printed all single excitations greater than 0.198865
Printed all double excitations greater than 0.021273
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 31.1243 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0138 %
Double Excitation Contribution (+/-): 0.1529 % / 0.8333 %
||T1||/||T2|| : 10.0198
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 | | 0.981806 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 3 1 2 | 2 8 | (-) 93 | -0.024232 |
| 2 1 1 1 | 2 3 2 2 | 4 8 | (-) 95 | -0.033681 |
| 1 1 2 1 | 4 2 1 2 | 8 7 | (-) 86 | -0.024208 |
| 6 1 5 1 | 3 2 1 2 | 13 7 | (-) 91 | -0.024774 |
| 6 5 5 5 | 1 2 1 1 | 11 16 | (-) 206 | 0.028046 |
| 8 5 3 1 | 1 6 1 1 | 13 6 | (-) 439 | 0.024753 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9840
Printed all single excitations greater than 0.199011
Printed all double excitations greater than 0.019862
*******************************************************************************
--------------------------
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 0.6503110791 17.6958646298
2 0.9264654254 25.2104066471
3 1.1653924639 31.7119420910
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -107.599713004535417
@@ 3 2 -107.323558658278799
@@ 3 3 -107.084631619737905
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.6959 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9778 %
Double Excitation Contribution : 5.0222 %
||T1||/||T2|| : 4.3487
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 | | 0.965647 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.079680 |
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | 0.122405 |
| 5 5 3 1 | 4 6 1 1 | 11 6 | 437 | -0.050291 |
| 3 5 5 1 | 1 6 1 1 | 14 6 | 440 | -0.050085 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9792
Printed all single excitations greater than 0.194913
Printed all double excitations greater than 0.044821
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.2104 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7856 %
Double Excitation Contribution : 4.2144 %
||T1||/||T2|| : 4.7674
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 | | 0.974012 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 3 4 1 1 | 8 4 | 47 | -0.070780 |
| 7 5 5 5 | 2 2 1 1 | 12 16 | 207 | 0.044142 |
| 7 1 1 5 | 1 4 2 1 | 4 22 | 670 | -0.042266 |
| 5 1 3 5 | 5 3 1 1 | 12 21 | 663 | 0.071018 |
| 3 1 5 5 | 2 3 1 1 | 15 21 | 666 | 0.067899 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9834
Printed all single excitations greater than 0.195740
Printed all double excitations greater than 0.041058
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 31.7119 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0205 %
Double Excitation Contribution : 3.9795 %
||T1||/||T2|| : 4.9121
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 | | 0.975351 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 4 1 2 | 2 9 | 106 | 0.069743 |
| 1 1 3 1 | 2 4 1 2 | 7 9 | 111 | 0.046890 |
| 1 1 3 1 | 4 4 1 2 | 9 9 | 113 | 0.061606 |
| 7 1 5 1 | 1 4 1 2 | 11 9 | 115 | 0.063414 |
| 7 5 5 5 | 1 2 1 1 | 11 16 | 206 | 0.053286 |
| 5 5 3 1 | 6 6 1 1 | 13 6 | 439 | 0.052642 |
| 3 5 5 1 | 2 6 1 2 | 15 12 | 531 | 0.047650 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9870
Printed all single excitations greater than 0.195980
Printed all double excitations greater than 0.039898
*******************************************************************************
--------------------------
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 0.5475638652 14.8999707142
2 0.8986992453 24.4548504517
3 1.1437965100 31.1242862906
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -107.702460218497123
@@ 3 2 -107.351324838401041
@@ 3 3 -107.106227573689381
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.9000 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0715 %
Double Excitation Contribution (+/-): 0.1598 % / 0.7687 %
||T1||/||T2|| : 10.3296
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 | | 0.980911 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.039472 |
| 5 5 3 1 | 1 6 1 1 | 8 6 | (-) 434 | 0.022135 |
| 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | -0.022074 |
| 5 5 3 1 | 4 6 1 1 | 11 6 | (-) 437 | 0.019702 |
| 3 5 5 1 | 1 6 1 1 | 14 6 | (-) 440 | 0.025178 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | -0.021759 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9830
Printed all single excitations greater than 0.199069
Printed all double excitations greater than 0.019272
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.4549 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8687 %
Double Excitation Contribution (+/-): 0.2162 % / 0.9152 %
||T1||/||T2|| : 9.3483
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 | | 0.985535 |
+-----------------------------------------------------------------------------+
| 7 1 1 5 | 1 4 2 1 | 4 22 | (-) 670 | 0.024047 |
| 5 1 3 5 | 5 3 1 1 | 12 21 | (-) 663 | -0.035067 |
| 3 1 5 5 | 2 3 1 1 | 15 21 | (-) 666 | -0.035372 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9871
Printed all single excitations greater than 0.198865
Printed all double excitations greater than 0.021273
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 31.1243 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0138 %
Double Excitation Contribution (+/-): 0.1529 % / 0.8333 %
||T1||/||T2|| : 10.0198
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 | | 0.981806 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 4 1 2 | 2 9 | (-) 106 | -0.024208 |
| 1 1 3 1 | 2 4 1 2 | 7 9 | (-) 111 | -0.024232 |
| 1 1 3 1 | 4 4 1 2 | 9 9 | (-) 113 | -0.024774 |
| 7 1 5 1 | 1 4 1 2 | 11 9 | (-) 115 | -0.033681 |
| 7 5 5 5 | 1 2 1 1 | 11 16 | (-) 206 | 0.028046 |
| 5 5 3 1 | 6 6 1 1 | 13 6 | (-) 439 | 0.024753 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9840
Printed all single excitations greater than 0.199011
Printed all double excitations greater than 0.019862
*******************************************************************************
--------------------------
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 1.1138349778 30.3089915266
2 1.1170538656 30.3965819205
3 1.1754580035 31.9858393555
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -107.136189105880888
@@ 4 2 -107.132970218035851
@@ 4 3 -107.074566080165980
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 30.3090 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6398 %
Double Excitation Contribution : 3.3602 %
||T1||/||T2|| : 5.3629
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 | | 0.695114 |
| 3 2 | 1 1 | 3 | | 0.695114 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 3 2 2 | 2 8 | 220 | 0.039021 |
| 3 1 2 1 | 2 3 1 2 | 4 8 | 222 | 0.036957 |
| 4 3 1 3 | 1 2 2 1 | 2 14 | 262 | 0.039021 |
| 8 3 5 3 | 1 1 1 1 | 7 13 | 260 | 0.036957 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9860
Printed all single excitations greater than 0.196611
Printed all double excitations greater than 0.036661
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 30.3966 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5758 %
Double Excitation Contribution : 3.4242 %
||T1||/||T2|| : 5.3107
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 | | -0.694894 |
| 3 2 | 1 1 | 3 | | 0.694894 |
+-----------------------------------------------------------------------------+
| 7 2 5 1 | 1 1 1 2 | 11 3 | 37 | 0.037348 |
| 3 6 1 5 | 1 1 2 1 | 3 11 | 133 | -0.037348 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9841
Printed all single excitations greater than 0.196546
Printed all double excitations greater than 0.037009
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 31.9858 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.5399 %
Double Excitation Contribution : 99.4601 %
||T1||/||T2|| : 0.0737
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 | | -0.061009 |
| 8 5 | 1 1 | 7 | | 0.040326 |
+-----------------------------------------------------------------------------+
| 7 6 5 5 | 1 1 1 1 | 11 11 | 141 | -0.644592 |
| 7 6 1 1 | 1 1 2 2 | 4 4 | 358 | 0.715133 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9655
Printed all single excitations greater than 0.014696
Printed all double excitations greater than 0.199459
*******************************************************************************
--------------------------
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 1.0914785493 29.7006421611
2 1.1182945663 30.4303431037
3 1.1475077797 31.2252750765
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -107.158545534383705
@@ 4 2 -107.131729517344965
@@ 4 3 -107.102516303982597
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 29.7006 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1089 %
Double Excitation Contribution (+/-): 0.1356 % / 0.7555 %
||T1||/||T2|| : 10.5462
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 | | 0.703888 |
| 3 2 | 1 1 | 3 | | 0.703888 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.004228 |
| 3 2 1 1 | 2 1 2 1 | 4 1 | (-) 4 | -0.004599 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 14 | -0.004228 |
| 3 2 1 1 | 2 1 2 2 | 4 3 | (-) 30 | -0.005263 |
| 3 2 1 1 | 1 2 1 2 | 1 4 | (-) 40 | 0.004599 |
| 3 2 1 1 | 1 2 2 2 | 3 4 | (-) 42 | 0.005263 |
| 4 2 2 1 | 1 1 1 2 | 5 3 | (-) 31 | -0.005790 |
| 1 2 3 1 | 2 1 1 1 | 7 1 | (-) 7 | 0.008046 |
| 1 2 3 1 | 5 1 1 1 | 10 1 | (+) 10 | 0.005477 |
| 1 2 3 1 | 5 1 1 1 | 10 1 | (-) 10 | -0.010614 |
| 1 2 3 1 | 1 1 1 2 | 6 3 | (-) 32 | -0.006277 |
| 1 2 3 1 | 5 1 1 2 | 10 3 | (-) 36 | -0.004805 |
| 7 2 5 1 | 1 1 1 1 | 11 1 | (+) 11 | 0.006262 |
| 7 2 5 1 | 1 1 1 1 | 11 1 | (-) 11 | -0.011348 |
| 7 2 5 1 | 2 1 1 1 | 12 1 | (-) 12 | 0.006997 |
| 7 2 5 1 | 1 1 1 2 | 11 3 | (-) 37 | -0.016735 |
| 7 2 5 1 | 2 1 1 2 | 12 3 | (-) 38 | 0.006669 |
| 3 1 1 2 | 1 1 1 1 | 1 5 | (+) 53 | 0.005477 |
| 3 1 1 2 | 1 1 1 1 | 1 5 | (-) 53 | 0.010614 |
| 3 1 1 2 | 1 1 2 1 | 3 5 | (-) 55 | 0.004805 |
| 3 1 1 2 | 1 2 2 1 | 3 6 | (-) 68 | 0.005790 |
| 3 1 1 2 | 1 3 2 1 | 3 7 | (-) 81 | 0.006277 |
| 3 1 1 2 | 1 4 1 1 | 1 8 | (-) 92 | 0.008046 |
| 1 1 3 2 | 1 1 1 1 | 6 5 | (-) 58 | 0.004065 |
| 1 1 3 2 | 2 3 1 1 | 7 7 | (-) 85 | 0.007000 |
| 1 1 3 2 | 5 3 1 1 | 10 7 | (-) 88 | -0.004065 |
| 1 1 3 2 | 1 4 1 1 | 6 8 | (+) 97 | 0.008283 |
| 1 1 3 2 | 1 4 1 1 | 6 8 | (-) 97 | 0.007000 |
| 7 1 5 2 | 1 2 1 1 | 11 6 | (+) 76 | 0.007086 |
| 7 1 5 2 | 1 3 1 1 | 11 7 | (+) 89 | 0.009928 |
| 7 1 5 2 | 1 3 1 1 | 11 7 | (-) 89 | -0.016065 |
| 3 6 1 5 | 1 1 1 1 | 1 11 | (+) 131 | 0.006262 |
| 3 6 1 5 | 1 1 1 1 | 1 11 | (-) 131 | 0.011348 |
| 3 6 1 5 | 1 1 2 1 | 3 11 | (-) 133 | 0.016735 |
| 3 6 1 5 | 1 2 1 1 | 1 12 | (-) 144 | -0.006997 |
| 3 6 1 5 | 1 2 2 1 | 3 12 | (-) 146 | -0.006669 |
| 4 6 2 5 | 1 1 1 1 | 5 11 | (+) 135 | 0.007086 |
| 1 6 3 5 | 1 1 1 1 | 6 11 | (+) 136 | 0.009928 |
| 1 6 3 5 | 1 1 1 1 | 6 11 | (-) 136 | 0.016065 |
| 4 1 1 1 | 1 2 1 2 | 1 7 | (+) 212 | 0.003895 |
| 4 1 1 1 | 1 2 1 2 | 1 7 | (-) 212 | 0.006713 |
| 4 1 1 1 | 1 2 2 2 | 2 7 | (+) 213 | -0.003855 |
| 4 1 1 1 | 1 3 2 2 | 2 8 | (-) 220 | -0.015297 |
| 4 1 1 1 | 1 4 1 2 | 1 9 | (-) 226 | 0.004735 |
| 4 1 1 1 | 1 4 2 2 | 2 9 | (-) 227 | 0.005256 |
| 3 1 2 1 | 2 2 1 2 | 4 7 | (+) 215 | 0.009687 |
| 3 1 2 1 | 2 2 1 2 | 4 7 | (-) 215 | -0.011978 |
| 3 1 2 1 | 1 3 1 2 | 3 8 | (-) 221 | 0.004580 |
| 3 1 2 1 | 2 3 1 2 | 4 8 | (-) 222 | -0.013949 |
| 2 1 3 1 | 2 1 1 2 | 6 6 | (+) 210 | -0.005265 |
| 2 1 3 1 | 1 2 1 2 | 5 7 | (+) 216 | -0.003884 |
| 2 1 3 1 | 1 2 1 2 | 5 7 | (-) 216 | 0.011326 |
| 2 1 3 1 | 2 2 1 2 | 6 7 | (-) 217 | 0.004264 |
| 2 1 3 1 | 2 3 1 2 | 6 8 | (+) 224 | 0.008611 |
| 2 1 3 1 | 2 3 1 2 | 6 8 | (-) 224 | -0.015026 |
| 8 1 5 1 | 1 1 1 2 | 7 6 | (-) 211 | 0.005235 |
| 8 1 5 1 | 1 3 1 2 | 7 8 | (+) 225 | -0.004496 |
| 8 1 5 1 | 1 3 1 2 | 7 8 | (-) 225 | 0.007005 |
| 3 2 2 2 | 2 2 1 1 | 4 12 | (+) 250 | -0.005265 |
| 2 2 3 2 | 1 2 1 1 | 5 12 | (-) 251 | 0.005235 |
| 2 2 3 2 | 2 2 1 1 | 6 12 | (+) 252 | -0.003895 |
| 2 2 3 2 | 2 2 1 1 | 6 12 | (-) 252 | -0.006713 |
| 8 2 5 2 | 1 2 1 1 | 7 12 | (+) 253 | -0.003855 |
| 4 3 1 3 | 1 1 2 1 | 2 13 | (+) 255 | 0.009687 |
| 4 3 1 3 | 1 1 2 1 | 2 13 | (-) 255 | -0.011978 |
| 4 3 1 3 | 1 2 2 1 | 2 14 | (-) 262 | -0.015297 |
| 3 3 2 3 | 1 1 1 1 | 3 13 | (+) 256 | -0.003884 |
| 3 3 2 3 | 1 1 1 1 | 3 13 | (-) 256 | 0.011326 |
| 3 3 2 3 | 2 1 1 1 | 4 13 | (-) 257 | -0.004264 |
| 3 3 2 3 | 1 2 1 1 | 3 14 | (-) 263 | 0.004580 |
| 3 3 2 3 | 2 2 1 1 | 4 14 | (+) 264 | 0.008611 |
| 3 3 2 3 | 2 2 1 1 | 4 14 | (-) 264 | -0.015026 |
| 2 3 3 3 | 1 2 1 1 | 5 14 | (+) 265 | -0.004496 |
| 2 3 3 3 | 1 2 1 1 | 5 14 | (-) 265 | 0.007005 |
| 2 3 3 3 | 2 2 1 1 | 6 14 | (-) 266 | 0.004735 |
| 8 3 5 3 | 1 1 1 1 | 7 13 | (-) 260 | -0.013949 |
| 8 3 5 3 | 1 2 1 1 | 7 14 | (-) 267 | -0.005256 |
| 8 6 2 1 | 1 1 1 2 | 7 4 | (-) 361 | -0.006503 |
| 5 6 3 1 | 1 1 1 2 | 8 4 | (-) 362 | 0.006367 |
| 3 6 5 1 | 1 1 1 1 | 14 1 | (-) 323 | 0.005472 |
| 3 6 5 1 | 1 2 1 1 | 14 2 | (-) 338 | -0.004066 |
| 3 6 5 1 | 1 1 1 2 | 14 4 | (-) 368 | 0.017366 |
| 3 6 5 1 | 1 2 1 2 | 14 5 | (-) 383 | -0.007529 |
| 7 5 1 2 | 1 2 2 1 | 4 8 | (-) 418 | 0.006503 |
| 7 5 1 2 | 1 3 2 1 | 4 9 | (-) 433 | -0.006367 |
| 3 5 5 2 | 1 1 1 1 | 14 7 | (-) 413 | 0.004489 |
| 3 5 5 2 | 1 2 1 1 | 14 8 | (-) 428 | 0.004300 |
| 3 5 5 2 | 1 4 1 1 | 14 10 | (-) 458 | -0.004251 |
| 7 2 1 5 | 1 1 1 1 | 1 14 | (-) 505 | -0.005472 |
| 7 2 1 5 | 2 1 1 1 | 2 14 | (-) 506 | 0.004066 |
| 7 2 1 5 | 1 1 2 1 | 4 14 | (-) 508 | -0.017366 |
| 7 2 1 5 | 2 1 2 1 | 5 14 | (-) 509 | 0.007529 |
| 8 2 2 5 | 1 1 1 1 | 7 14 | (-) 511 | -0.004300 |
| 5 2 3 5 | 2 1 1 1 | 9 14 | (-) 513 | 0.004251 |
| 5 2 3 5 | 6 1 1 1 | 13 14 | (-) 517 | -0.004489 |
| 3 2 5 5 | 2 1 1 1 | 15 14 | (-) 519 | -0.006536 |
| 3 2 5 5 | 1 2 1 1 | 14 15 | (-) 533 | 0.006536 |
| 8 5 1 1 | 1 2 2 2 | 2 8 | (-) 599 | 0.007454 |
| 8 5 1 1 | 1 4 1 2 | 1 10 | (-) 616 | -0.008581 |
| 8 5 1 1 | 1 4 2 2 | 2 10 | (-) 617 | 0.005827 |
| 7 5 2 1 | 1 2 1 2 | 3 8 | (-) 600 | -0.006699 |
| 7 5 2 1 | 2 4 1 2 | 4 10 | (-) 619 | -0.012818 |
| 7 5 2 1 | 3 4 1 2 | 5 10 | (-) 620 | 0.008623 |
| 6 5 3 1 | 3 6 1 1 | 8 6 | (-) 587 | 0.007456 |
| 6 5 3 1 | 3 4 1 2 | 8 10 | (-) 623 | 0.004424 |
| 4 5 5 1 | 1 6 1 1 | 9 6 | (-) 588 | -0.004962 |
| 4 5 5 1 | 1 1 1 2 | 9 7 | (+) 597 | -0.007353 |
| 7 6 2 2 | 3 2 1 1 | 5 14 | (-) 656 | 0.007456 |
| 6 6 3 2 | 1 2 1 1 | 6 14 | (-) 657 | -0.004962 |
| 6 6 3 2 | 3 3 1 1 | 8 15 | (-) 668 | 0.007454 |
| 4 6 5 2 | 1 3 1 1 | 9 15 | (-) 669 | -0.006699 |
| 8 7 1 3 | 1 3 1 1 | 1 18 | (-) 688 | -0.008581 |
| 8 7 1 3 | 1 3 2 1 | 2 18 | (-) 689 | 0.005827 |
| 7 7 2 3 | 3 3 1 1 | 5 18 | (-) 692 | 0.004424 |
| 6 7 3 3 | 2 2 1 1 | 7 17 | (+) 685 | 0.007353 |
| 6 7 3 3 | 2 2 1 1 | 7 17 | (-) 685 | -0.012818 |
| 6 7 3 3 | 3 2 1 1 | 8 17 | (-) 686 | 0.008623 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9995
Printed all single excitations greater than 0.199107
Printed all double excitations greater than 0.003776
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 30.4303 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9873 %
Double Excitation Contribution (+/-): 0.1451 % / 0.8676 %
||T1||/||T2|| : 9.8868
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 | | 0.703517 |
| 3 2 | 1 1 | 3 | | -0.703517 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.009741 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.004371 |
| 3 2 1 1 | 1 1 2 1 | 3 1 | (-) 3 | -0.005410 |
| 3 2 1 1 | 2 1 2 1 | 4 1 | (-) 4 | 0.004710 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 14 | -0.004371 |
| 3 2 1 1 | 1 1 1 2 | 1 3 | (+) 27 | -0.006901 |
| 3 2 1 1 | 1 1 1 2 | 1 3 | (-) 27 | -0.005410 |
| 3 2 1 1 | 2 1 2 2 | 4 3 | (-) 30 | 0.005427 |
| 3 2 1 1 | 1 2 1 2 | 1 4 | (-) 40 | 0.004710 |
| 3 2 1 1 | 1 2 2 2 | 3 4 | (-) 42 | 0.005427 |
| 4 2 2 1 | 1 1 1 2 | 5 3 | (-) 31 | 0.006131 |
| 1 2 3 1 | 2 1 1 1 | 7 1 | (-) 7 | -0.008367 |
| 1 2 3 1 | 5 1 1 1 | 10 1 | (-) 10 | 0.008367 |
| 1 2 3 1 | 1 1 1 2 | 6 3 | (-) 32 | 0.006668 |
| 7 2 5 1 | 1 1 1 1 | 11 1 | (+) 11 | -0.007299 |
| 7 2 5 1 | 1 1 1 1 | 11 1 | (-) 11 | 0.012662 |
| 7 2 5 1 | 2 1 1 1 | 12 1 | (-) 12 | -0.007195 |
| 7 2 5 1 | 1 1 1 2 | 11 3 | (-) 37 | 0.018091 |
| 7 2 5 1 | 2 1 1 2 | 12 3 | (-) 38 | -0.006784 |
| 3 1 1 2 | 1 1 1 1 | 1 5 | (-) 53 | 0.008367 |
| 3 1 1 2 | 1 2 2 1 | 3 6 | (-) 68 | 0.006131 |
| 3 1 1 2 | 1 3 2 1 | 3 7 | (-) 81 | 0.006668 |
| 3 1 1 2 | 1 4 1 1 | 1 8 | (-) 92 | 0.008367 |
| 4 1 2 2 | 1 3 1 1 | 5 7 | (+) 83 | 0.004847 |
| 4 1 2 2 | 1 3 1 1 | 5 7 | (-) 83 | -0.005508 |
| 1 1 3 2 | 1 1 1 1 | 6 5 | (-) 58 | -0.004714 |
| 1 1 3 2 | 1 2 1 1 | 6 6 | (-) 71 | -0.005508 |
| 1 1 3 2 | 1 3 1 1 | 6 7 | (-) 84 | -0.005966 |
| 1 1 3 2 | 2 3 1 1 | 7 7 | (-) 85 | 0.004714 |
| 1 1 3 2 | 5 3 1 1 | 10 7 | (-) 88 | -0.004714 |
| 1 1 3 2 | 1 4 1 1 | 6 8 | (-) 97 | -0.004714 |
| 7 1 5 2 | 1 2 1 1 | 11 6 | (+) 76 | 0.007251 |
| 7 1 5 2 | 1 3 1 1 | 11 7 | (+) 89 | 0.011549 |
| 7 1 5 2 | 1 3 1 1 | 11 7 | (-) 89 | -0.017266 |
| 3 6 1 5 | 1 1 1 1 | 1 11 | (+) 131 | 0.007299 |
| 3 6 1 5 | 1 1 1 1 | 1 11 | (-) 131 | 0.012662 |
| 3 6 1 5 | 1 1 2 1 | 3 11 | (-) 133 | 0.018091 |
| 3 6 1 5 | 1 2 1 1 | 1 12 | (-) 144 | -0.007195 |
| 3 6 1 5 | 1 2 2 1 | 3 12 | (-) 146 | -0.006784 |
| 4 6 2 5 | 1 1 1 1 | 5 11 | (+) 135 | -0.007251 |
| 1 6 3 5 | 1 1 1 1 | 6 11 | (+) 136 | -0.011549 |
| 1 6 3 5 | 1 1 1 1 | 6 11 | (-) 136 | -0.017266 |
| 4 1 1 1 | 1 2 1 2 | 1 7 | (-) 212 | -0.006733 |
| 4 1 1 1 | 1 3 2 2 | 2 8 | (-) 220 | 0.017811 |
| 4 1 1 1 | 1 4 1 2 | 1 9 | (-) 226 | -0.004822 |
| 4 1 1 1 | 1 4 2 2 | 2 9 | (-) 227 | -0.005354 |
| 3 1 2 1 | 2 2 1 1 | 4 2 | (-) 180 | 0.006733 |
| 3 1 2 1 | 1 5 1 1 | 3 5 | (-) 200 | 0.004298 |
| 3 1 2 1 | 2 2 1 2 | 4 7 | (+) 215 | -0.009365 |
| 3 1 2 1 | 2 2 1 2 | 4 7 | (-) 215 | 0.011823 |
| 3 1 2 1 | 1 3 1 2 | 3 8 | (-) 221 | -0.004615 |
| 3 1 2 1 | 2 3 1 2 | 4 8 | (-) 222 | 0.015373 |
| 2 1 3 1 | 2 2 1 1 | 6 2 | (-) 182 | -0.006733 |
| 2 1 3 1 | 1 5 1 1 | 5 5 | (-) 202 | -0.004298 |
| 2 1 3 1 | 2 1 1 2 | 6 6 | (+) 210 | 0.005410 |
| 2 1 3 1 | 1 2 1 2 | 5 7 | (-) 216 | -0.011258 |
| 2 1 3 1 | 2 2 1 2 | 6 7 | (-) 217 | -0.004298 |
| 2 1 3 1 | 2 3 1 2 | 6 8 | (+) 224 | -0.008240 |
| 2 1 3 1 | 2 3 1 2 | 6 8 | (-) 224 | 0.015017 |
| 8 1 5 1 | 1 1 1 2 | 7 6 | (-) 211 | -0.005699 |
| 8 1 5 1 | 1 3 1 2 | 7 8 | (+) 225 | 0.004326 |
| 8 1 5 1 | 1 3 1 2 | 7 8 | (-) 225 | -0.006905 |
| 3 2 2 2 | 2 2 1 1 | 4 12 | (+) 250 | -0.005410 |
| 2 2 3 2 | 1 2 1 1 | 5 12 | (-) 251 | 0.005699 |
| 2 2 3 2 | 2 2 1 1 | 6 12 | (-) 252 | -0.006733 |
| 4 3 1 3 | 1 1 2 1 | 2 13 | (+) 255 | 0.009365 |
| 4 3 1 3 | 1 1 2 1 | 2 13 | (-) 255 | -0.011823 |
| 4 3 1 3 | 1 2 2 1 | 2 14 | (-) 262 | -0.017811 |
| 3 3 2 3 | 1 1 1 1 | 3 13 | (-) 256 | 0.011258 |
| 3 3 2 3 | 2 1 1 1 | 4 13 | (-) 257 | -0.004298 |
| 3 3 2 3 | 1 2 1 1 | 3 14 | (-) 263 | 0.004615 |
| 3 3 2 3 | 2 2 1 1 | 4 14 | (+) 264 | 0.008240 |
| 3 3 2 3 | 2 2 1 1 | 4 14 | (-) 264 | -0.015017 |
| 2 3 3 3 | 1 2 1 1 | 5 14 | (+) 265 | -0.004326 |
| 2 3 3 3 | 1 2 1 1 | 5 14 | (-) 265 | 0.006905 |
| 2 3 3 3 | 2 2 1 1 | 6 14 | (-) 266 | 0.004822 |
| 8 3 5 3 | 1 1 1 1 | 7 13 | (-) 260 | -0.015373 |
| 8 3 5 3 | 1 2 1 1 | 7 14 | (-) 267 | -0.005354 |
| 2 5 3 5 | 1 5 1 1 | 5 19 | (-) 300 | 0.005354 |
| 8 5 5 5 | 1 5 1 1 | 7 19 | (-) 302 | -0.005354 |
| 7 6 1 1 | 1 1 2 2 | 4 4 | (-) 358 | -0.008716 |
| 8 6 2 1 | 1 1 1 2 | 7 4 | (-) 361 | 0.006695 |
| 5 6 3 1 | 1 1 1 2 | 8 4 | (-) 362 | -0.006667 |
| 3 6 5 1 | 1 1 1 1 | 14 1 | (-) 323 | 0.005163 |
| 3 6 5 1 | 1 1 1 2 | 14 4 | (-) 368 | 0.017284 |
| 3 6 5 1 | 1 2 1 2 | 14 5 | (-) 383 | -0.007377 |
| 7 5 1 2 | 1 2 2 1 | 4 8 | (-) 418 | 0.006695 |
| 7 5 1 2 | 1 3 2 1 | 4 9 | (-) 433 | -0.006667 |
| 3 5 5 2 | 1 2 1 1 | 14 8 | (-) 428 | 0.004413 |
| 3 5 5 2 | 1 4 1 1 | 14 10 | (-) 458 | -0.004344 |
| 7 2 1 5 | 1 1 1 1 | 1 14 | (-) 505 | 0.005163 |
| 7 2 1 5 | 1 1 2 1 | 4 14 | (-) 508 | 0.017284 |
| 7 2 1 5 | 2 1 2 1 | 5 14 | (-) 509 | -0.007377 |
| 8 2 2 5 | 1 1 1 1 | 7 14 | (-) 511 | 0.004413 |
| 5 2 3 5 | 2 1 1 1 | 9 14 | (-) 513 | -0.004344 |
| 3 2 5 5 | 2 1 1 1 | 15 14 | (-) 519 | 0.006800 |
| 3 2 5 5 | 1 2 1 1 | 14 15 | (-) 533 | 0.006800 |
| 8 5 1 1 | 1 2 2 2 | 2 8 | (-) 599 | -0.007677 |
| 8 5 1 1 | 1 4 1 2 | 1 10 | (-) 616 | 0.008193 |
| 8 5 1 1 | 1 4 2 2 | 2 10 | (-) 617 | -0.006045 |
| 7 5 2 1 | 1 2 1 2 | 3 8 | (-) 600 | 0.005319 |
| 7 5 2 1 | 2 4 1 2 | 4 10 | (-) 619 | 0.014550 |
| 7 5 2 1 | 3 4 1 2 | 5 10 | (-) 620 | -0.011084 |
| 6 5 3 1 | 3 6 1 1 | 8 6 | (-) 587 | -0.007094 |
| 4 5 5 1 | 1 6 1 1 | 9 6 | (-) 588 | 0.004538 |
| 4 5 5 1 | 1 1 1 2 | 9 7 | (+) 597 | 0.008618 |
| 4 5 5 1 | 1 1 1 2 | 9 7 | (-) 597 | 0.007052 |
| 4 5 5 1 | 1 6 1 2 | 9 12 | (-) 642 | 0.004237 |
| 8 6 1 2 | 1 1 1 1 | 1 13 | (-) 643 | -0.004246 |
| 7 6 2 2 | 3 2 1 1 | 5 14 | (-) 656 | 0.007094 |
| 7 6 2 2 | 1 3 1 1 | 3 15 | (-) 663 | -0.007052 |
| 6 6 3 2 | 1 2 1 1 | 6 14 | (-) 657 | -0.004538 |
| 6 6 3 2 | 3 3 1 1 | 8 15 | (-) 668 | 0.007677 |
| 4 6 5 2 | 1 3 1 1 | 9 15 | (-) 669 | -0.005319 |
| 8 7 1 3 | 1 3 1 1 | 1 18 | (-) 688 | -0.008193 |
| 8 7 1 3 | 1 3 2 1 | 2 18 | (-) 689 | 0.006045 |
| 6 7 3 3 | 2 2 1 1 | 7 17 | (+) 685 | 0.008618 |
| 6 7 3 3 | 2 2 1 1 | 7 17 | (-) 685 | -0.014550 |
| 6 7 3 3 | 3 2 1 1 | 8 17 | (-) 686 | 0.011084 |
| 7 1 2 5 | 1 2 1 1 | 3 20 | (-) 708 | -0.004237 |
| 7 1 2 5 | 2 2 1 1 | 4 20 | (-) 709 | 0.004246 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9995
Printed all single excitations greater than 0.198985
Printed all double excitations greater than 0.004025
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 31.2253 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1147 %
Double Excitation Contribution (+/-): 0.7871 % / 99.0982 %
||T1||/||T2|| : 0.0339
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 | | 0.023916 |
| 3 2 | 1 1 | 3 | | -0.023916 |
+-----------------------------------------------------------------------------+
| 7 6 5 5 | 1 1 1 1 | 11 11 | (-) 141 | -0.638899 |
| 7 6 1 1 | 1 1 2 2 | 4 4 | (-) 358 | 0.716003 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9602
Printed all single excitations greater than 0.006773
Printed all double excitations greater than 0.199885
*******************************************************************************
--------------------------
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 0.7782900179 21.1783487030
2 0.8635118709 23.4973532882
3 0.9250658491 25.1723222387
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -107.471734065783281
@@ 5 2 -107.386512212777944
@@ 5 3 -107.324958234577878
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.1783 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7544 %
Double Excitation Contribution : 3.2456 %
||T1||/||T2|| : 5.4600
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 | | 0.687807 |
| 7 3 | 1 1 | 16 | | -0.687807 |
+-----------------------------------------------------------------------------+
| 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | 0.068078 |
| 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | -0.068078 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9775
Printed all single excitations greater than 0.196728
Printed all double excitations greater than 0.036031
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.4974 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8079 %
Double Excitation Contribution : 4.1921 %
||T1||/||T2|| : 4.7806
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 | | 0.236367 |
| 5 1 | 1 2 | 7 | | 0.864353 |
| 6 2 | 1 1 | 13 | | -0.261264 |
| 7 3 | 1 1 | 16 | | -0.261264 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 5 1 2 2 | 11 6 | 126 | 0.066883 |
| 5 1 1 1 | 6 1 2 2 | 12 6 | 127 | -0.047740 |
| 1 1 5 1 | 2 1 1 2 | 20 6 | 135 | 0.076751 |
| 5 2 1 2 | 2 2 1 1 | 2 12 | 255 | 0.041986 |
| 7 3 3 3 | 1 2 1 1 | 16 14 | 315 | 0.041986 |
| 5 5 1 5 | 4 4 1 1 | 4 18 | 395 | -0.046639 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9787
Printed all single excitations greater than 0.195763
Printed all double excitations greater than 0.040949
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.1723 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0846 %
Double Excitation Contribution : 3.9154 %
||T1||/||T2|| : 4.9538
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 | | 0.346663 |
| 1 5 | 2 1 | 20 | | 0.328760 |
| 5 1 | 1 2 | 7 | | 0.282265 |
| 6 2 | 1 1 | 13 | | 0.567401 |
| 7 3 | 1 1 | 16 | | 0.567401 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 2 2 1 1 | 2 12 | 255 | 0.039833 |
| 7 2 3 2 | 1 1 1 1 | 16 11 | 246 | 0.041962 |
| 5 3 1 3 | 1 2 2 1 | 7 14 | 306 | 0.041962 |
| 7 3 3 3 | 1 2 1 1 | 16 14 | 315 | 0.039833 |
| 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | 0.048628 |
| 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | 0.048628 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9814
Printed all single excitations greater than 0.196045
Printed all double excitations greater than 0.039575
*******************************************************************************
--------------------------
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 0.6930092376 18.8577406260
2 0.7365882882 20.0435869145
3 0.8053001162 21.9133308671
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -107.557014846030540
@@ 5 2 -107.513435795462044
@@ 5 3 -107.444723967421652
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.8577 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4769 %
Double Excitation Contribution (+/-): 0.1314 % / 0.3917 %
||T1||/||T2|| : 13.7896
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 | | 0.679957 |
| 7 3 | 1 1 | 16 | | 0.679957 |
+-----------------------------------------------------------------------------+
| 7 1 3 1 | 1 1 1 2 | 16 6 | (-) 131 | -0.004866 |
| 7 1 3 1 | 3 1 1 2 | 18 6 | (-) 133 | -0.004866 |
| 5 2 1 2 | 5 1 2 1 | 11 11 | (+) 241 | -0.004157 |
| 5 2 1 2 | 2 2 1 1 | 2 12 | (-) 255 | -0.006003 |
| 5 2 1 2 | 3 2 1 1 | 3 12 | (-) 256 | 0.003155 |
| 5 2 1 2 | 4 2 1 1 | 4 12 | (-) 257 | 0.005012 |
| 6 2 2 2 | 1 1 1 1 | 13 11 | (+) 243 | 0.004714 |
| 6 2 2 2 | 2 1 1 1 | 14 11 | (+) 244 | -0.003113 |
| 6 2 2 2 | 1 2 1 1 | 13 12 | (+) 266 | 0.003248 |
| 6 2 2 2 | 1 2 1 1 | 13 12 | (-) 266 | -0.004755 |
| 6 2 2 2 | 2 2 1 1 | 14 12 | (+) 267 | -0.004621 |
| 6 2 2 2 | 2 2 1 1 | 14 12 | (-) 267 | 0.007564 |
| 7 2 3 2 | 1 1 1 1 | 16 11 | (+) 246 | 0.006185 |
| 7 2 3 2 | 1 1 1 1 | 16 11 | (-) 246 | -0.009937 |
| 1 2 5 2 | 1 1 1 1 | 19 11 | (+) 249 | 0.003322 |
| 1 2 5 2 | 1 1 1 1 | 19 11 | (-) 249 | -0.003861 |
| 1 2 5 2 | 3 1 1 1 | 21 11 | (-) 251 | -0.012840 |
| 1 2 5 2 | 5 1 1 1 | 23 11 | (-) 253 | -0.010005 |
| 1 2 5 2 | 1 2 1 1 | 19 12 | (-) 272 | 0.003571 |
| 1 2 5 2 | 3 2 1 1 | 21 12 | (-) 274 | 0.003087 |
| 1 2 5 2 | 4 2 1 1 | 22 12 | (-) 275 | -0.008129 |
| 1 2 5 2 | 5 2 1 1 | 23 12 | (-) 276 | 0.004836 |
| 5 3 1 3 | 2 2 1 1 | 2 14 | (+) 301 | -0.004157 |
| 5 3 1 3 | 4 2 1 1 | 4 14 | (+) 303 | -0.004714 |
| 5 3 1 3 | 5 2 1 1 | 5 14 | (+) 304 | -0.003113 |
| 5 3 1 3 | 1 2 2 1 | 7 14 | (+) 306 | 0.006185 |
| 5 3 1 3 | 1 2 2 1 | 7 14 | (-) 306 | -0.009937 |
| 5 3 1 3 | 4 2 2 1 | 10 14 | (+) 309 | 0.003322 |
| 5 3 1 3 | 4 2 2 1 | 10 14 | (-) 309 | -0.003861 |
| 5 3 1 3 | 6 2 2 1 | 12 14 | (+) 311 | 0.008018 |
| 5 3 1 3 | 6 2 2 1 | 12 14 | (-) 311 | -0.010005 |
| 6 3 2 3 | 1 2 1 1 | 13 14 | (+) 312 | -0.007977 |
| 6 3 2 3 | 2 2 1 1 | 14 14 | (-) 313 | -0.012840 |
| 7 3 3 3 | 1 2 1 1 | 16 14 | (-) 315 | -0.006003 |
| 7 3 3 3 | 2 2 1 1 | 17 14 | (-) 316 | 0.003155 |
| 7 3 3 3 | 3 2 1 1 | 18 14 | (-) 317 | 0.005012 |
| 5 5 1 5 | 4 1 1 1 | 4 15 | (+) 326 | 0.003248 |
| 5 5 1 5 | 4 1 1 1 | 4 15 | (-) 326 | -0.004755 |
| 5 5 1 5 | 5 1 1 1 | 5 15 | (+) 327 | -0.004621 |
| 5 5 1 5 | 5 1 1 1 | 5 15 | (-) 327 | 0.007564 |
| 5 5 1 5 | 3 1 2 1 | 9 15 | (+) 331 | 0.006406 |
| 5 5 1 5 | 4 1 2 1 | 10 15 | (+) 332 | 0.004676 |
| 5 5 1 5 | 4 1 2 1 | 10 15 | (-) 332 | 0.003087 |
| 5 5 1 5 | 6 1 2 1 | 12 15 | (-) 334 | 0.003571 |
| 5 5 1 5 | 6 2 1 1 | 6 16 | (+) 351 | 0.003091 |
| 5 5 1 5 | 3 3 1 1 | 3 17 | (-) 371 | -0.004113 |
| 5 5 1 5 | 5 3 1 1 | 5 17 | (-) 373 | -0.004113 |
| 5 5 1 5 | 1 4 1 1 | 1 18 | (-) 392 | 0.005002 |
| 5 5 1 5 | 2 4 1 1 | 2 18 | (-) 393 | 0.003711 |
| 5 5 1 5 | 3 4 1 1 | 3 18 | (-) 394 | 0.005002 |
| 6 5 2 5 | 1 1 1 1 | 13 15 | (-) 335 | -0.008129 |
| 6 5 2 5 | 2 1 1 1 | 14 15 | (-) 336 | 0.004836 |
| 1 5 5 5 | 5 3 1 1 | 23 17 | (-) 391 | 0.003711 |
| 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 461 | -0.004697 |
| 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 462 | 0.004269 |
| 6 2 1 1 | 3 1 1 1 | 3 1 | (-) 463 | 0.004081 |
| 6 2 1 1 | 1 1 2 1 | 4 1 | (-) 464 | -0.004242 |
| 6 2 1 1 | 2 2 2 1 | 5 2 | (-) 480 | -0.003619 |
| 6 2 1 1 | 1 2 1 2 | 1 4 | (-) 506 | 0.007473 |
| 6 2 1 1 | 1 2 2 2 | 4 4 | (-) 509 | -0.007473 |
| 6 2 1 1 | 3 2 2 2 | 6 4 | (-) 511 | 0.003181 |
| 5 2 2 1 | 1 1 1 1 | 7 1 | (-) 467 | 0.011044 |
| 5 2 2 1 | 4 1 1 1 | 10 1 | (-) 470 | -0.011044 |
| 5 2 2 1 | 5 1 1 1 | 11 1 | (-) 471 | -0.006298 |
| 5 2 2 1 | 6 1 1 1 | 12 1 | (-) 472 | 0.005603 |
| 5 2 2 1 | 2 2 1 1 | 8 2 | (-) 483 | 0.003619 |
| 5 2 2 1 | 4 1 1 2 | 10 3 | (+) 500 | 0.003081 |
| 5 2 2 1 | 5 1 1 2 | 11 3 | (+) 501 | -0.003040 |
| 8 2 3 1 | 1 1 1 2 | 13 3 | (-) 503 | -0.004020 |
| 2 2 5 1 | 1 1 1 2 | 14 3 | (-) 504 | -0.003265 |
| 6 1 1 2 | 3 1 1 1 | 3 5 | (-) 523 | -0.004144 |
| 6 1 1 2 | 1 3 2 1 | 4 7 | (-) 554 | -0.003068 |
| 6 1 1 2 | 2 3 2 1 | 5 7 | (+) 555 | -0.003161 |
| 6 1 1 2 | 3 4 1 1 | 3 8 | (+) 568 | 0.003625 |
| 5 1 2 2 | 4 4 1 1 | 10 8 | (+) 575 | 0.004150 |
| 5 1 2 2 | 4 4 1 1 | 10 8 | (-) 575 | -0.006226 |
| 5 1 2 2 | 2 5 1 1 | 8 9 | (-) 588 | -0.009255 |
| 5 1 2 2 | 3 5 1 1 | 9 9 | (-) 589 | 0.003366 |
| 8 1 3 2 | 1 3 1 1 | 13 7 | (+) 563 | 0.004468 |
| 2 1 5 2 | 1 2 1 1 | 14 6 | (+) 549 | -0.007101 |
| 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | 0.006824 |
| 2 1 5 2 | 2 2 1 1 | 15 6 | (-) 550 | -0.004373 |
| 6 6 1 5 | 2 2 1 1 | 2 12 | (-) 627 | 0.009255 |
| 6 6 1 5 | 3 2 1 1 | 3 12 | (-) 628 | -0.003366 |
| 5 6 2 5 | 2 3 1 1 | 8 13 | (+) 648 | -0.003478 |
| 8 6 3 5 | 1 1 1 1 | 13 11 | (+) 623 | 0.007270 |
| 8 6 3 5 | 1 3 1 1 | 13 13 | (-) 653 | 0.005294 |
| 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 656 | -0.004697 |
| 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 657 | 0.004269 |
| 7 3 1 1 | 3 1 1 1 | 3 1 | (-) 658 | 0.004081 |
| 7 3 1 1 | 1 1 2 1 | 4 1 | (-) 659 | -0.004242 |
| 7 3 1 1 | 2 1 2 1 | 5 1 | (-) 660 | -0.011044 |
| 7 3 1 1 | 3 2 1 1 | 3 2 | (-) 673 | 0.003619 |
| 7 3 1 1 | 3 2 2 1 | 6 2 | (-) 676 | 0.003619 |
| 7 3 1 1 | 2 2 1 2 | 2 4 | (-) 702 | -0.007473 |
| 7 3 1 1 | 3 2 2 2 | 6 4 | (-) 706 | 0.003181 |
| 5 3 3 1 | 1 1 1 1 | 8 1 | (-) 663 | -0.011044 |
| 5 3 3 1 | 4 1 1 1 | 11 1 | (-) 666 | -0.006298 |
| 5 3 3 1 | 5 1 1 1 | 12 1 | (-) 667 | 0.005603 |
| 5 3 3 1 | 3 1 1 2 | 10 3 | (+) 695 | 0.003081 |
| 5 3 3 1 | 4 1 1 2 | 11 3 | (+) 696 | -0.003040 |
| 5 3 3 1 | 6 1 1 2 | 13 3 | (-) 698 | -0.004020 |
| 3 3 5 1 | 1 1 1 2 | 14 3 | (-) 699 | -0.007473 |
| 3 3 5 1 | 2 1 1 2 | 15 3 | (-) 700 | -0.003265 |
| 7 4 1 2 | 3 1 1 1 | 3 5 | (-) 718 | -0.004144 |
| 7 1 1 3 | 2 3 1 1 | 2 8 | (-) 762 | -0.003068 |
| 7 1 1 3 | 3 3 1 1 | 3 8 | (+) 763 | -0.003161 |
| 7 1 1 3 | 1 4 1 1 | 1 9 | (+) 776 | 0.003625 |
| 7 1 1 3 | 3 5 2 1 | 6 10 | (-) 796 | 0.009255 |
| 8 1 2 3 | 1 5 1 1 | 7 10 | (-) 797 | -0.003366 |
| 5 1 3 3 | 5 2 1 1 | 12 7 | (+) 757 | -0.007101 |
| 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | 0.006824 |
| 5 1 3 3 | 6 2 1 1 | 13 7 | (-) 758 | -0.004373 |
| 5 1 3 3 | 4 3 1 1 | 11 8 | (+) 771 | 0.004468 |
| 5 1 3 3 | 1 4 1 1 | 8 9 | (+) 783 | 0.004150 |
| 5 1 3 3 | 1 4 1 1 | 8 9 | (-) 783 | -0.006226 |
| 3 1 5 3 | 1 1 1 1 | 14 6 | (-) 744 | 0.009255 |
| 3 1 5 3 | 2 1 1 1 | 15 6 | (-) 745 | -0.003366 |
| 3 1 5 3 | 2 4 1 1 | 15 9 | (+) 790 | -0.007270 |
| 5 7 3 5 | 2 3 1 1 | 9 13 | (+) 844 | -0.003478 |
| 5 7 3 5 | 6 3 1 1 | 13 13 | (-) 848 | 0.005294 |
| 6 4 3 1 | 1 1 1 2 | 6 2 | (+) 865 | -0.004714 |
| 4 3 5 2 | 1 2 1 1 | 9 4 | (+) 886 | -0.004714 |
| 8 2 1 3 | 1 1 2 1 | 2 5 | (+) 888 | -0.008018 |
| 8 2 1 3 | 1 2 1 1 | 1 6 | (+) 896 | -0.004676 |
| 7 2 2 3 | 1 1 1 1 | 3 5 | (+) 889 | 0.007977 |
| 6 2 3 3 | 2 2 1 1 | 7 6 | (+) 902 | -0.003091 |
| 4 2 5 3 | 1 1 1 1 | 9 5 | (+) 895 | -0.006406 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9639
Printed all single excitations greater than 0.199476
Printed all double excitations greater than 0.002893
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.0436 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4358 %
Double Excitation Contribution (+/-): 0.1095 % / 0.4547 %
||T1||/||T2|| : 13.2757
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 | | -0.690944 |
| 7 3 | 1 1 | 16 | | 0.690944 |
+-----------------------------------------------------------------------------+
| 6 1 2 1 | 1 2 1 2 | 13 7 | (-) 151 | -0.003162 |
| 6 1 2 1 | 3 2 1 2 | 15 7 | (-) 153 | 0.003162 |
| 7 1 3 1 | 1 1 1 2 | 16 6 | (-) 131 | 0.003294 |
| 7 1 3 1 | 3 1 1 2 | 18 6 | (-) 133 | -0.003294 |
| 5 2 1 2 | 5 1 2 1 | 11 11 | (+) 241 | 0.004383 |
| 5 2 1 2 | 6 1 2 1 | 12 11 | (-) 242 | -0.003411 |
| 5 2 1 2 | 1 2 1 1 | 1 12 | (-) 254 | -0.010266 |
| 5 2 1 2 | 2 2 1 1 | 2 12 | (-) 255 | 0.009503 |
| 5 2 1 2 | 4 2 1 1 | 4 12 | (-) 257 | -0.005604 |
| 6 2 2 2 | 1 1 1 1 | 13 11 | (+) 243 | -0.004828 |
| 6 2 2 2 | 2 1 1 1 | 14 11 | (+) 244 | 0.003171 |
| 6 2 2 2 | 1 2 1 1 | 13 12 | (+) 266 | -0.003824 |
| 6 2 2 2 | 1 2 1 1 | 13 12 | (-) 266 | 0.004171 |
| 6 2 2 2 | 2 2 1 1 | 14 12 | (+) 267 | 0.004590 |
| 6 2 2 2 | 2 2 1 1 | 14 12 | (-) 267 | -0.007401 |
| 7 2 3 2 | 1 1 1 1 | 16 11 | (+) 246 | -0.006683 |
| 7 2 3 2 | 1 1 1 1 | 16 11 | (-) 246 | 0.011324 |
| 7 2 3 2 | 3 2 1 1 | 18 12 | (-) 271 | 0.003034 |
| 1 2 5 2 | 1 1 1 1 | 19 11 | (+) 249 | -0.003236 |
| 1 2 5 2 | 1 1 1 1 | 19 11 | (-) 249 | 0.004111 |
| 1 2 5 2 | 3 1 1 1 | 21 11 | (-) 251 | 0.013200 |
| 1 2 5 2 | 5 1 1 1 | 23 11 | (-) 253 | 0.009889 |
| 1 2 5 2 | 1 2 1 1 | 19 12 | (-) 272 | -0.003529 |
| 1 2 5 2 | 2 2 1 1 | 20 12 | (-) 273 | 0.008586 |
| 1 2 5 2 | 3 2 1 1 | 21 12 | (-) 274 | 0.005672 |
| 1 2 5 2 | 4 2 1 1 | 22 12 | (-) 275 | 0.006410 |
| 1 2 5 2 | 5 2 1 1 | 23 12 | (-) 276 | -0.005416 |
| 5 3 1 3 | 2 2 1 1 | 2 14 | (+) 301 | -0.004383 |
| 5 3 1 3 | 3 2 1 1 | 3 14 | (-) 302 | 0.003411 |
| 5 3 1 3 | 4 2 1 1 | 4 14 | (+) 303 | -0.004828 |
| 5 3 1 3 | 5 2 1 1 | 5 14 | (+) 304 | -0.003171 |
| 5 3 1 3 | 1 2 2 1 | 7 14 | (+) 306 | 0.006683 |
| 5 3 1 3 | 1 2 2 1 | 7 14 | (-) 306 | -0.011324 |
| 5 3 1 3 | 4 2 2 1 | 10 14 | (+) 309 | 0.003236 |
| 5 3 1 3 | 4 2 2 1 | 10 14 | (-) 309 | -0.004111 |
| 5 3 1 3 | 6 2 2 1 | 12 14 | (+) 311 | 0.007959 |
| 5 3 1 3 | 6 2 2 1 | 12 14 | (-) 311 | -0.009889 |
| 6 3 2 3 | 1 2 1 1 | 13 14 | (-) 312 | 0.010266 |
| 6 3 2 3 | 2 2 1 1 | 14 14 | (-) 313 | -0.013200 |
| 7 3 3 3 | 2 1 1 1 | 17 13 | (-) 293 | 0.003758 |
| 7 3 3 3 | 1 2 1 1 | 16 14 | (-) 315 | -0.009503 |
| 7 3 3 3 | 3 2 1 1 | 18 14 | (-) 317 | 0.005604 |
| 5 5 1 5 | 4 1 1 1 | 4 15 | (+) 326 | 0.003824 |
| 5 5 1 5 | 4 1 1 1 | 4 15 | (-) 326 | -0.004171 |
| 5 5 1 5 | 5 1 1 1 | 5 15 | (+) 327 | -0.004590 |
| 5 5 1 5 | 5 1 1 1 | 5 15 | (-) 327 | 0.007401 |
| 5 5 1 5 | 3 1 2 1 | 9 15 | (+) 331 | 0.003989 |
| 5 5 1 5 | 3 1 2 1 | 9 15 | (-) 331 | -0.008586 |
| 5 5 1 5 | 4 1 2 1 | 10 15 | (+) 332 | -0.003554 |
| 5 5 1 5 | 4 1 2 1 | 10 15 | (-) 332 | -0.005672 |
| 5 5 1 5 | 5 1 2 1 | 11 15 | (-) 333 | -0.003034 |
| 5 5 1 5 | 6 1 2 1 | 12 15 | (-) 334 | 0.003529 |
| 5 5 1 5 | 6 2 1 1 | 6 16 | (-) 351 | -0.003758 |
| 5 5 1 5 | 3 3 1 1 | 3 17 | (-) 371 | 0.003670 |
| 5 5 1 5 | 5 3 1 1 | 5 17 | (-) 373 | -0.003670 |
| 5 5 1 5 | 1 4 1 1 | 1 18 | (-) 392 | -0.004739 |
| 5 5 1 5 | 2 4 1 1 | 2 18 | (-) 393 | 0.003243 |
| 5 5 1 5 | 3 4 1 1 | 3 18 | (-) 394 | 0.004739 |
| 6 5 2 5 | 1 1 1 1 | 13 15 | (-) 335 | -0.006410 |
| 6 5 2 5 | 2 1 1 1 | 14 15 | (-) 336 | 0.005416 |
| 1 5 5 5 | 5 3 1 1 | 23 17 | (-) 391 | -0.003243 |
| 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 461 | 0.004880 |
| 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 462 | -0.004381 |
| 6 2 1 1 | 3 1 1 1 | 3 1 | (-) 463 | -0.004267 |
| 6 2 1 1 | 1 1 2 1 | 4 1 | (-) 464 | 0.004174 |
| 6 2 1 1 | 2 2 2 1 | 5 2 | (-) 480 | 0.003548 |
| 6 2 1 1 | 1 2 1 2 | 1 4 | (-) 506 | -0.007704 |
| 6 2 1 1 | 3 2 2 2 | 6 4 | (-) 511 | -0.003695 |
| 5 2 2 1 | 1 1 1 1 | 7 1 | (-) 467 | -0.011334 |
| 5 2 2 1 | 4 1 1 1 | 10 1 | (-) 470 | 0.007019 |
| 5 2 2 1 | 5 1 1 1 | 11 1 | (-) 471 | 0.006397 |
| 5 2 2 1 | 6 1 1 1 | 12 1 | (-) 472 | -0.005883 |
| 5 2 2 1 | 4 1 1 2 | 10 3 | (+) 500 | -0.003354 |
| 5 2 2 1 | 5 1 1 2 | 11 3 | (+) 501 | 0.003413 |
| 8 2 3 1 | 1 1 1 2 | 13 3 | (-) 503 | 0.004123 |
| 2 2 5 1 | 1 1 1 2 | 14 3 | (-) 504 | 0.004130 |
| 6 1 1 2 | 3 1 1 1 | 3 5 | (-) 523 | 0.003730 |
| 6 1 1 2 | 1 3 2 1 | 4 7 | (-) 554 | 0.003128 |
| 6 1 1 2 | 2 3 2 1 | 5 7 | (+) 555 | 0.003070 |
| 6 1 1 2 | 3 4 1 1 | 3 8 | (+) 568 | -0.003467 |
| 5 1 2 2 | 3 4 1 1 | 9 8 | (-) 574 | 0.005344 |
| 5 1 2 2 | 4 4 1 1 | 10 8 | (+) 575 | -0.004157 |
| 5 1 2 2 | 4 4 1 1 | 10 8 | (-) 575 | 0.006475 |
| 5 1 2 2 | 1 5 1 1 | 7 9 | (-) 587 | 0.003292 |
| 5 1 2 2 | 2 5 1 1 | 8 9 | (-) 588 | 0.009073 |
| 5 1 2 2 | 3 5 1 1 | 9 9 | (-) 589 | -0.003310 |
| 8 1 3 2 | 1 2 1 1 | 13 6 | (-) 548 | -0.003963 |
| 8 1 3 2 | 1 3 1 1 | 13 7 | (+) 563 | -0.004073 |
| 2 1 5 2 | 1 2 1 1 | 14 6 | (+) 549 | 0.006995 |
| 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | -0.008811 |
| 2 1 5 2 | 2 2 1 1 | 15 6 | (+) 550 | 0.003800 |
| 2 1 5 2 | 2 2 1 1 | 15 6 | (-) 550 | 0.005312 |
| 5 6 2 5 | 2 3 1 1 | 8 13 | (+) 648 | 0.003316 |
| 8 6 3 5 | 1 1 1 1 | 13 11 | (-) 623 | -0.003808 |
| 8 6 3 5 | 1 3 1 1 | 13 13 | (-) 653 | -0.005204 |
| 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 656 | -0.004880 |
| 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 657 | 0.004381 |
| 7 3 1 1 | 3 1 1 1 | 3 1 | (-) 658 | 0.004267 |
| 7 3 1 1 | 1 1 2 1 | 4 1 | (-) 659 | -0.004174 |
| 7 3 1 1 | 2 1 2 1 | 5 1 | (-) 660 | -0.007019 |
| 7 3 1 1 | 3 2 2 1 | 6 2 | (-) 676 | 0.003548 |
| 7 3 1 1 | 2 2 1 2 | 2 4 | (-) 702 | -0.007704 |
| 7 3 1 1 | 3 2 2 2 | 6 4 | (-) 706 | 0.003695 |
| 5 3 3 1 | 1 1 1 1 | 8 1 | (-) 663 | -0.011334 |
| 5 3 3 1 | 4 1 1 1 | 11 1 | (-) 666 | -0.006397 |
| 5 3 3 1 | 5 1 1 1 | 12 1 | (-) 667 | 0.005883 |
| 5 3 3 1 | 3 1 1 2 | 10 3 | (+) 695 | 0.003354 |
| 5 3 3 1 | 4 1 1 2 | 11 3 | (+) 696 | -0.003413 |
| 5 3 3 1 | 6 1 1 2 | 13 3 | (-) 698 | -0.004123 |
| 3 3 5 1 | 2 1 1 2 | 15 3 | (-) 700 | -0.004130 |
| 7 4 1 2 | 3 1 1 1 | 3 5 | (-) 718 | -0.003730 |
| 7 1 1 3 | 3 2 2 1 | 6 7 | (-) 751 | 0.003963 |
| 7 1 1 3 | 2 3 1 1 | 2 8 | (-) 762 | -0.003128 |
| 7 1 1 3 | 3 3 1 1 | 3 8 | (+) 763 | -0.003070 |
| 7 1 1 3 | 1 4 1 1 | 1 9 | (+) 776 | 0.003467 |
| 7 1 1 3 | 2 4 1 1 | 2 9 | (-) 777 | -0.005344 |
| 7 1 1 3 | 3 5 2 1 | 6 10 | (-) 796 | 0.009073 |
| 8 1 2 3 | 1 5 1 1 | 7 10 | (-) 797 | -0.003310 |
| 5 1 3 3 | 4 1 1 1 | 11 6 | (-) 741 | -0.003808 |
| 5 1 3 3 | 5 2 1 1 | 12 7 | (+) 757 | -0.006995 |
| 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | 0.008811 |
| 5 1 3 3 | 6 2 1 1 | 13 7 | (+) 758 | -0.003800 |
| 5 1 3 3 | 6 2 1 1 | 13 7 | (-) 758 | -0.005312 |
| 5 1 3 3 | 4 3 1 1 | 11 8 | (+) 771 | 0.004073 |
| 5 1 3 3 | 1 4 1 1 | 8 9 | (+) 783 | 0.004157 |
| 5 1 3 3 | 1 4 1 1 | 8 9 | (-) 783 | -0.006475 |
| 3 1 5 3 | 2 4 1 1 | 15 9 | (-) 790 | 0.003292 |
| 5 7 3 5 | 2 3 1 1 | 9 13 | (+) 844 | -0.003316 |
| 5 7 3 5 | 6 3 1 1 | 13 13 | (-) 848 | 0.005204 |
| 6 4 3 1 | 1 1 1 2 | 6 2 | (+) 865 | -0.004581 |
| 6 4 3 1 | 1 1 1 2 | 6 2 | (-) 865 | -0.006767 |
| 6 4 3 1 | 2 1 1 2 | 7 2 | (-) 866 | -0.005034 |
| 7 3 2 2 | 1 1 1 1 | 3 3 | (+) 871 | -0.003089 |
| 7 3 2 2 | 1 1 1 1 | 3 3 | (-) 871 | -0.006434 |
| 4 3 5 2 | 1 2 1 1 | 9 4 | (+) 886 | 0.004581 |
| 4 3 5 2 | 1 2 1 1 | 9 4 | (-) 886 | 0.006767 |
| 8 2 1 3 | 1 1 1 1 | 1 5 | (-) 887 | 0.005034 |
| 8 2 1 3 | 1 1 2 1 | 2 5 | (+) 888 | 0.007959 |
| 8 2 1 3 | 1 2 1 1 | 1 6 | (+) 896 | -0.003554 |
| 6 2 3 3 | 1 1 1 1 | 6 5 | (+) 892 | 0.003089 |
| 6 2 3 3 | 1 1 1 1 | 6 5 | (-) 892 | 0.006434 |
| 4 2 5 3 | 1 1 1 1 | 9 5 | (+) 895 | 0.003989 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9795
Printed all single excitations greater than 0.199435
Printed all double excitations greater than 0.003005
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.9133 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2063 %
Double Excitation Contribution (+/-): 0.1418 % / 0.6520 %
||T1||/||T2|| : 11.1796
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 | | 0.436736 |
| 5 1 | 1 2 | 7 | | 0.858448 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 6 1 2 2 | 12 6 | (-) 127 | 0.019112 |
| 5 2 1 2 | 2 2 1 1 | 2 12 | (-) 255 | 0.022760 |
| 7 3 3 3 | 1 2 1 1 | 16 14 | (-) 315 | 0.022760 |
| 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | -0.019172 |
| 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | -0.019172 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9643
Printed all single excitations greater than 0.199205
Printed all double excitations greater than 0.017819
*******************************************************************************
--------------------------
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 0.5993159663 16.3082170220
2 0.9332522702 25.3950860893
3 1.0993544390 29.9149560219
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -107.650708117357127
@@ 6 2 -107.316771813451325
@@ 6 3 -107.150669644677066
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.3082 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6689 %
Double Excitation Contribution : 4.3311 %
||T1||/||T2|| : 4.6999
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 | | 0.967207 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.110911 |
| 1 1 5 2 | 1 4 1 1 | 19 8 | 180 | -0.047436 |
| 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.071829 |
| 5 6 1 5 | 5 2 1 1 | 5 12 | 258 | -0.049959 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9786
Printed all single excitations greater than 0.195621
Printed all double excitations greater than 0.041623
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.3951 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7114 %
Double Excitation Contribution : 4.2886 %
||T1||/||T2|| : 4.7242
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 | | 0.974913 |
+-----------------------------------------------------------------------------+
| 6 1 2 2 | 2 5 1 1 | 14 9 | 198 | 0.072353 |
| 1 1 5 2 | 3 3 1 1 | 21 7 | 159 | 0.069738 |
| 5 6 1 5 | 5 2 1 1 | 5 12 | 258 | 0.058815 |
| 1 6 5 5 | 2 1 1 1 | 20 11 | 250 | -0.061725 |
| 5 5 2 5 | 6 4 1 1 | 12 18 | 566 | -0.050382 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9851
Printed all single excitations greater than 0.195664
Printed all double excitations greater than 0.041418
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.9150 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2539 %
Double Excitation Contribution : 4.7461 %
||T1||/||T2|| : 4.4800
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 | | 0.971983 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 2 2 1 2 | 20 4 | 89 | 0.056448 |
| 6 1 1 1 | 3 4 2 2 | 6 9 | 425 | 0.069751 |
| 5 1 2 1 | 5 4 1 2 | 11 9 | 430 | 0.054798 |
| 8 1 3 1 | 1 4 1 2 | 13 9 | 432 | 0.047177 |
| 2 1 5 1 | 2 5 1 1 | 15 5 | 374 | 0.054084 |
| 2 1 5 1 | 2 4 1 2 | 15 9 | 434 | 0.086440 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9841
Printed all single excitations greater than 0.195196
Printed all double excitations greater than 0.043571
*******************************************************************************
--------------------------
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 0.5363378108 14.5944942367
2 0.9182439209 24.9866881290
3 1.0852887798 29.5322099662
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -107.713686272828042
@@ 6 2 -107.331780162791603
@@ 6 3 -107.164735303840075
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.5945 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0797 %
Double Excitation Contribution (+/-): 0.1831 % / 0.7373 %
||T1||/||T2|| : 10.3757
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 | | 0.979785 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | 0.020862 |
| 1 1 5 2 | 4 5 1 1 | 22 9 | (-) 206 | 0.038578 |
| 5 4 1 3 | 6 1 2 1 | 12 10 | (-) 219 | -0.021701 |
| 5 6 1 5 | 5 2 1 1 | 5 12 | (-) 258 | -0.023521 |
| 7 1 2 3 | 2 4 1 1 | 4 9 | (+) 780 | -0.021097 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9815
Printed all single excitations greater than 0.199078
Printed all double excitations greater than 0.019187
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.9867 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8907 %
Double Excitation Contribution (+/-): 0.1605 % / 0.9488 %
||T1||/||T2|| : 9.4416
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 | | 0.985015 |
+-----------------------------------------------------------------------------+
| 6 1 2 2 | 2 5 1 1 | 14 9 | (-) 198 | 0.035929 |
| 1 1 5 2 | 3 3 1 1 | 21 7 | (-) 159 | 0.036274 |
| 5 1 2 1 | 5 5 1 1 | 11 5 | (-) 370 | 0.022212 |
| 5 5 2 5 | 6 4 1 1 | 12 18 | (-) 566 | 0.029201 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9870
Printed all single excitations greater than 0.198888
Printed all double excitations greater than 0.021065
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.5322 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6640 %
Double Excitation Contribution (+/-): 0.2332 % / 1.1029 %
||T1||/||T2|| : 8.5936
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 | | 0.984710 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 2 2 1 2 | 20 4 | (-) 89 | -0.025262 |
| 6 1 1 1 | 3 4 2 2 | 6 9 | (-) 425 | -0.036695 |
| 5 1 2 1 | 5 4 1 2 | 11 9 | (-) 430 | -0.029169 |
| 8 1 3 1 | 1 4 1 2 | 13 9 | (-) 432 | -0.024058 |
| 2 1 5 1 | 2 5 1 1 | 15 5 | (-) 374 | 0.031050 |
| 2 1 5 1 | 2 4 1 2 | 15 9 | (-) 434 | -0.030601 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9874
Printed all single excitations greater than 0.198659
Printed all double excitations greater than 0.023117
*******************************************************************************
--------------------------
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 0.5993159663 16.3082170220
2 0.9332522702 25.3950860893
3 1.0993544390 29.9149560219
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -107.650708117357127
@@ 7 2 -107.316771813451297
@@ 7 3 -107.150669644677080
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.3082 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6689 %
Double Excitation Contribution : 4.3311 %
||T1||/||T2|| : 4.6999
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 | | 0.967207 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.071829 |
| 5 1 1 3 | 6 5 2 1 | 12 10 | 219 | -0.047436 |
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.110911 |
| 5 7 1 5 | 5 2 1 1 | 5 12 | 258 | -0.049959 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9786
Printed all single excitations greater than 0.195621
Printed all double excitations greater than 0.041623
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.3951 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7114 %
Double Excitation Contribution : 4.2886 %
||T1||/||T2|| : 4.7242
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 | | 0.974913 |
+-----------------------------------------------------------------------------+
| 6 1 2 3 | 2 4 1 1 | 14 9 | 198 | 0.069738 |
| 1 1 5 3 | 3 2 1 1 | 21 7 | 159 | 0.072353 |
| 5 7 1 5 | 5 2 1 1 | 5 12 | 258 | 0.058815 |
| 1 7 5 5 | 2 1 1 1 | 20 11 | 250 | -0.061725 |
| 5 5 3 5 | 5 4 1 1 | 12 18 | 671 | -0.050382 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9851
Printed all single excitations greater than 0.195664
Printed all double excitations greater than 0.041418
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.9150 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2539 %
Double Excitation Contribution : 4.7461 %
||T1||/||T2|| : 4.4800
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 | | 0.971983 |
+-----------------------------------------------------------------------------+
| 1 3 5 1 | 2 2 1 2 | 20 4 | 89 | 0.056448 |
| 5 1 3 1 | 4 5 1 2 | 11 10 | 550 | 0.069751 |
| 3 1 5 1 | 2 5 1 1 | 15 5 | 479 | 0.054084 |
| 7 2 1 2 | 1 1 1 1 | 1 11 | 555 | 0.047177 |
| 7 2 1 2 | 3 1 1 1 | 3 11 | 557 | 0.054798 |
| 7 2 1 2 | 2 1 2 1 | 5 11 | 559 | 0.086440 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9841
Printed all single excitations greater than 0.195196
Printed all double excitations greater than 0.043571
*******************************************************************************
--------------------------
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 0.5363378108 14.5944942367
2 0.9182439209 24.9866881290
3 1.0852887798 29.5322099662
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -107.713686272828042
@@ 7 2 -107.331780162791588
@@ 7 3 -107.164735303840104
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.5945 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0797 %
Double Excitation Contribution (+/-): 0.1831 % / 0.7373 %
||T1||/||T2|| : 10.3757
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 | | 0.979785 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 3 1 1 | 6 8 | (+) 167 | 0.021097 |
| 5 1 1 3 | 6 3 1 1 | 6 8 | (-) 167 | 0.038578 |
| 1 1 5 3 | 1 3 1 1 | 19 8 | (-) 180 | -0.021701 |
| 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | 0.020862 |
| 5 7 1 5 | 5 2 1 1 | 5 12 | (-) 258 | -0.023521 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9815
Printed all single excitations greater than 0.199078
Printed all double excitations greater than 0.019187
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.9867 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8907 %
Double Excitation Contribution (+/-): 0.1605 % / 0.9488 %
||T1||/||T2|| : 9.4416
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 | | 0.985015 |
+-----------------------------------------------------------------------------+
| 6 1 2 3 | 2 4 1 1 | 14 9 | (-) 198 | 0.036274 |
| 1 1 5 3 | 3 2 1 1 | 21 7 | (-) 159 | 0.035929 |
| 5 1 3 1 | 6 5 1 1 | 13 5 | (-) 477 | 0.022212 |
| 5 5 3 5 | 5 4 1 1 | 12 18 | (-) 671 | 0.029201 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9870
Printed all single excitations greater than 0.198888
Printed all double excitations greater than 0.021065
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.5322 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6640 %
Double Excitation Contribution (+/-): 0.2332 % / 1.1029 %
||T1||/||T2|| : 8.5936
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 | | 0.984710 |
+-----------------------------------------------------------------------------+
| 1 3 5 1 | 2 2 1 2 | 20 4 | (-) 89 | -0.025262 |
| 5 1 3 1 | 4 5 1 2 | 11 10 | (-) 550 | -0.036695 |
| 3 1 5 1 | 2 5 1 1 | 15 5 | (-) 479 | 0.031050 |
| 7 2 1 2 | 1 1 1 1 | 1 11 | (-) 555 | -0.024058 |
| 7 2 1 2 | 3 1 1 1 | 3 11 | (-) 557 | -0.029169 |
| 7 2 1 2 | 2 1 2 1 | 5 11 | (-) 559 | -0.030601 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9874
Printed all single excitations greater than 0.198659
Printed all double excitations greater than 0.023117
*******************************************************************************
--------------------------
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 0.7732463178 21.0411026431
2 0.7782900182 21.1783487111
3 1.3450881083 36.6017093111
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -107.476777765835365
@@ 8 2 -107.471734065484753
@@ 8 3 -106.904935975354775
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.0411 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9264 %
Double Excitation Contribution : 2.0736 %
||T1||/||T2|| : 6.8721
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 | | 0.689917 |
| 7 2 | 1 1 | 3 | | -0.689917 |
+-----------------------------------------------------------------------------+
| 1 4 5 1 | 4 1 1 2 | 22 2 | 45 | 0.006258 |
| 5 3 1 2 | 1 1 1 1 | 1 3 | 47 | -0.006258 |
| 5 3 1 2 | 6 1 1 1 | 6 3 | 52 | -0.006065 |
| 5 3 1 2 | 2 1 2 1 | 8 3 | 54 | 0.006065 |
| 7 3 3 2 | 1 2 1 1 | 16 4 | 85 | 0.013095 |
| 7 3 3 2 | 2 2 1 1 | 17 4 | 86 | 0.010076 |
| 1 3 5 2 | 1 2 1 1 | 19 4 | 88 | 0.009488 |
| 1 3 5 2 | 3 2 1 1 | 21 4 | 90 | -0.015882 |
| 1 3 5 2 | 4 2 1 1 | 22 4 | 91 | 0.012879 |
| 5 2 1 3 | 2 1 1 1 | 2 5 | 94 | -0.008700 |
| 5 2 1 3 | 3 1 1 1 | 3 5 | 95 | -0.008688 |
| 5 2 1 3 | 5 1 1 1 | 5 5 | 97 | 0.010556 |
| 5 2 1 3 | 1 2 1 1 | 1 6 | 116 | -0.010556 |
| 5 2 1 3 | 2 2 1 1 | 2 6 | 117 | 0.008700 |
| 5 2 1 3 | 3 2 1 1 | 3 6 | 118 | 0.008688 |
| 6 2 2 3 | 2 1 1 1 | 14 5 | 106 | -0.013095 |
| 6 2 2 3 | 3 1 1 1 | 15 5 | 107 | -0.010076 |
| 6 2 2 3 | 2 2 1 1 | 14 6 | 129 | 0.007135 |
| 7 2 3 3 | 2 1 1 1 | 17 5 | 109 | 0.015882 |
| 7 2 3 3 | 1 2 1 1 | 16 6 | 131 | -0.007135 |
| 1 2 5 3 | 1 1 1 1 | 19 5 | 111 | -0.009488 |
| 1 2 5 3 | 2 1 1 1 | 20 5 | 112 | -0.012879 |
| 1 2 5 3 | 3 2 1 1 | 21 6 | 136 | -0.006115 |
| 1 2 5 3 | 4 2 1 1 | 22 6 | 137 | -0.009077 |
| 1 2 5 3 | 5 2 1 1 | 23 6 | 138 | 0.006115 |
| 5 8 1 5 | 1 1 1 1 | 1 7 | 139 | 0.009077 |
| 6 3 1 1 | 1 1 1 1 | 1 1 | 162 | 0.009684 |
| 6 3 1 1 | 2 1 1 1 | 2 1 | 163 | -0.008886 |
| 6 3 1 1 | 3 1 1 1 | 3 1 | 164 | -0.008571 |
| 6 3 1 1 | 1 1 2 1 | 4 1 | 165 | 0.008012 |
| 6 3 1 1 | 2 1 2 1 | 5 1 | 166 | 0.022039 |
| 6 3 1 1 | 3 2 1 1 | 3 2 | 179 | -0.006317 |
| 6 3 1 1 | 3 2 2 1 | 6 2 | 182 | -0.006317 |
| 6 3 1 1 | 2 2 1 2 | 2 4 | 208 | 0.015279 |
| 6 3 1 1 | 3 2 2 2 | 6 4 | 212 | -0.007609 |
| 5 3 2 1 | 2 1 1 1 | 8 1 | 169 | 0.022039 |
| 5 3 2 1 | 5 1 1 1 | 11 1 | 172 | 0.012448 |
| 5 3 2 1 | 6 1 1 1 | 12 1 | 173 | -0.011965 |
| 8 3 3 1 | 1 1 1 2 | 13 3 | 204 | 0.008141 |
| 2 3 5 1 | 1 1 1 2 | 14 3 | 205 | 0.015279 |
| 2 3 5 1 | 2 1 1 2 | 15 3 | 206 | 0.008989 |
| 6 4 1 2 | 3 1 1 1 | 3 5 | 224 | 0.008675 |
| 6 1 1 3 | 1 2 2 1 | 4 7 | 255 | -0.006385 |
| 6 1 1 3 | 1 3 2 1 | 4 8 | 270 | -0.010599 |
| 5 1 2 3 | 2 1 1 1 | 8 6 | 244 | 0.007829 |
| 5 1 2 3 | 5 1 1 1 | 11 6 | 247 | 0.007829 |
| 5 1 2 3 | 6 2 1 1 | 12 7 | 263 | 0.006238 |
| 5 1 2 3 | 1 3 1 1 | 7 8 | 273 | -0.010599 |
| 5 1 2 3 | 2 4 1 1 | 8 9 | 289 | 0.018693 |
| 5 1 2 3 | 3 4 1 1 | 9 9 | 290 | -0.006723 |
| 6 7 1 5 | 2 2 1 1 | 2 12 | 328 | -0.018693 |
| 6 7 1 5 | 3 2 1 1 | 3 12 | 329 | 0.006723 |
| 8 7 3 5 | 1 3 1 1 | 13 13 | 354 | -0.011116 |
| 7 2 1 1 | 1 1 1 1 | 1 1 | 357 | -0.009684 |
| 7 2 1 1 | 2 1 1 1 | 2 1 | 358 | 0.008886 |
| 7 2 1 1 | 3 1 1 1 | 3 1 | 359 | 0.008571 |
| 7 2 1 1 | 1 1 2 1 | 4 1 | 360 | -0.008012 |
| 7 2 1 1 | 2 2 2 1 | 5 2 | 376 | -0.006317 |
| 7 2 1 1 | 1 2 1 2 | 1 4 | 402 | 0.015279 |
| 7 2 1 1 | 1 2 2 2 | 4 4 | 405 | -0.015279 |
| 7 2 1 1 | 3 2 2 2 | 6 4 | 407 | 0.007609 |
| 8 2 2 1 | 1 1 1 1 | 7 1 | 363 | 0.022039 |
| 5 2 3 1 | 3 1 1 1 | 10 1 | 366 | -0.022039 |
| 5 2 3 1 | 4 1 1 1 | 11 1 | 367 | -0.012448 |
| 5 2 3 1 | 5 1 1 1 | 12 1 | 368 | 0.011965 |
| 5 2 3 1 | 1 2 1 1 | 8 2 | 379 | 0.006317 |
| 5 2 3 1 | 6 1 1 2 | 13 3 | 399 | -0.008141 |
| 3 2 5 1 | 1 1 1 2 | 14 3 | 400 | -0.008989 |
| 7 1 1 2 | 3 1 1 1 | 3 5 | 419 | -0.008675 |
| 7 1 1 2 | 2 4 1 1 | 2 8 | 463 | 0.006385 |
| 7 1 1 2 | 1 5 2 1 | 4 9 | 480 | -0.010599 |
| 8 1 2 2 | 1 5 1 1 | 7 9 | 483 | 0.010599 |
| 5 1 3 2 | 1 3 1 1 | 8 7 | 454 | 0.007829 |
| 5 1 3 2 | 4 3 1 1 | 11 7 | 457 | -0.007829 |
| 5 1 3 2 | 3 4 1 1 | 10 8 | 471 | -0.006238 |
| 3 1 5 2 | 1 2 1 1 | 14 6 | 445 | 0.018693 |
| 3 1 5 2 | 2 2 1 1 | 15 6 | 446 | -0.006723 |
| 7 4 1 3 | 3 1 2 1 | 6 10 | 497 | 0.018693 |
| 8 4 2 3 | 1 1 1 1 | 7 10 | 498 | -0.006723 |
| 5 6 3 5 | 6 3 1 1 | 13 13 | 549 | 0.011116 |
| 8 1 1 1 | 1 1 1 2 | 1 6 | 597 | -0.023403 |
| 8 1 1 1 | 1 1 2 2 | 2 6 | 598 | 0.006105 |
| 8 1 1 1 | 1 2 1 2 | 1 7 | 606 | -0.019821 |
| 8 1 1 1 | 1 2 2 2 | 2 7 | 607 | 0.006051 |
| 8 1 1 1 | 1 4 1 2 | 1 9 | 624 | -0.015240 |
| 7 1 2 1 | 1 1 1 2 | 3 6 | 599 | 0.010076 |
| 7 1 2 1 | 2 1 1 2 | 4 6 | 600 | -0.008355 |
| 7 1 2 1 | 1 2 1 2 | 3 7 | 608 | 0.011165 |
| 7 1 2 1 | 2 2 1 2 | 4 7 | 609 | 0.012879 |
| 7 1 2 1 | 1 3 1 2 | 3 8 | 617 | -0.008374 |
| 7 1 2 1 | 2 3 1 2 | 4 8 | 618 | 0.014503 |
| 7 1 2 1 | 1 4 1 2 | 3 9 | 626 | -0.012912 |
| 7 1 2 1 | 2 4 1 2 | 4 9 | 627 | 0.010419 |
| 6 1 3 1 | 1 5 1 1 | 6 5 | 593 | 0.007013 |
| 6 1 3 1 | 2 5 1 1 | 7 5 | 594 | 0.013095 |
| 6 1 3 1 | 1 1 1 2 | 6 6 | 602 | -0.027192 |
| 6 1 3 1 | 2 1 1 2 | 7 6 | 603 | 0.015165 |
| 6 1 3 1 | 3 1 1 2 | 8 6 | 604 | -0.019666 |
| 6 1 3 1 | 3 3 1 2 | 8 8 | 622 | -0.012179 |
| 4 1 5 1 | 1 1 1 2 | 9 6 | 605 | 0.008771 |
| 7 2 2 2 | 1 2 1 1 | 3 12 | 653 | -0.007013 |
| 7 2 2 2 | 2 2 1 1 | 4 12 | 654 | 0.013095 |
| 6 2 3 2 | 2 2 1 1 | 7 12 | 657 | 0.023403 |
| 6 2 3 2 | 3 2 1 1 | 8 12 | 658 | -0.006105 |
| 4 2 5 2 | 1 2 1 1 | 9 12 | 659 | 0.010076 |
| 8 3 1 3 | 1 1 1 1 | 1 13 | 660 | 0.008355 |
| 8 3 1 3 | 1 2 1 1 | 1 14 | 669 | 0.012879 |
| 7 3 2 3 | 1 1 1 1 | 3 13 | 662 | 0.019666 |
| 7 3 2 3 | 2 1 1 1 | 4 13 | 663 | -0.008771 |
| 7 3 2 3 | 3 1 1 1 | 5 13 | 664 | 0.027192 |
| 6 3 3 3 | 1 1 1 1 | 6 13 | 665 | -0.015165 |
| 6 3 3 3 | 2 1 1 1 | 7 13 | 666 | 0.019821 |
| 6 3 3 3 | 3 1 1 1 | 8 13 | 667 | -0.006051 |
| 4 3 5 3 | 1 1 1 1 | 9 13 | 668 | -0.011165 |
| 4 3 5 3 | 1 2 1 1 | 9 14 | 677 | 0.008374 |
| 8 5 1 5 | 1 1 1 1 | 1 15 | 678 | -0.014503 |
| 8 5 1 5 | 1 2 1 1 | 1 16 | 687 | -0.010419 |
| 7 5 2 5 | 3 1 1 1 | 5 15 | 682 | 0.015240 |
| 6 5 3 5 | 2 1 1 1 | 7 15 | 684 | 0.012179 |
| 4 5 5 5 | 1 1 1 1 | 9 15 | 686 | 0.012912 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9850
Printed all single excitations greater than 0.197916
Printed all double excitations greater than 0.005760
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.1783 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7544 %
Double Excitation Contribution : 3.2456 %
||T1||/||T2|| : 5.4600
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 | | 0.687807 |
| 7 2 | 1 1 | 3 | | 0.687807 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 2 2 2 2 | 5 4 | 211 | 0.068078 |
| 7 2 1 1 | 2 2 2 2 | 5 4 | 406 | 0.068078 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9775
Printed all single excitations greater than 0.196728
Printed all double excitations greater than 0.036031
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 36.6017 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0703 %
Double Excitation Contribution : 99.9297 %
||T1||/||T2|| : 0.0265
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 | | 0.018322 |
| 7 2 | 2 1 | 4 | | -0.018326 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 2 2 2 2 | 5 4 | 211 | 0.648986 |
| 7 2 1 1 | 2 2 2 2 | 5 4 | 406 | -0.648986 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9182
Printed all single excitations greater than 0.005302
Printed all double excitations greater than 0.199930
*******************************************************************************
--------------------------
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 0.7365880220 20.0435796721
2 0.7664756140 20.8568624210
3 1.1723786775 31.9020466319
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -107.513436061613817
@@ 8 2 -107.483548469618810
@@ 8 3 -107.077645406194264
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.0436 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4358 %
Double Excitation Contribution (+/-): 0.1095 % / 0.4546 %
||T1||/||T2|| : 13.2758
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 | | 0.690942 |
| 7 2 | 1 1 | 3 | | 0.690942 |
+-----------------------------------------------------------------------------+
| 1 4 5 1 | 4 1 1 2 | 22 2 | (-) 45 | -0.003295 |
| 5 3 1 2 | 1 1 1 1 | 1 3 | (-) 47 | -0.003295 |
| 5 3 1 2 | 6 1 1 1 | 6 3 | (-) 52 | 0.003162 |
| 5 3 1 2 | 2 1 2 1 | 8 3 | (-) 54 | 0.003162 |
| 7 3 3 2 | 1 2 1 1 | 16 4 | (+) 85 | -0.004828 |
| 1 3 5 2 | 1 2 1 1 | 19 4 | (-) 88 | -0.004469 |
| 1 3 5 2 | 3 2 1 1 | 21 4 | (-) 90 | -0.005935 |
| 5 2 1 3 | 3 1 1 1 | 3 5 | (-) 95 | 0.004084 |
| 5 2 1 3 | 4 1 1 1 | 4 5 | (-) 96 | 0.003959 |
| 5 2 1 3 | 5 1 1 1 | 5 5 | (-) 97 | 0.005117 |
| 5 2 1 3 | 1 2 1 1 | 1 6 | (+) 116 | 0.003554 |
| 5 2 1 3 | 1 2 1 1 | 1 6 | (-) 116 | 0.005117 |
| 5 2 1 3 | 3 2 1 1 | 3 6 | (-) 118 | 0.004084 |
| 6 2 2 3 | 2 1 1 1 | 14 5 | (+) 106 | -0.004828 |
| 6 2 2 3 | 2 2 1 1 | 14 6 | (-) 129 | -0.003671 |
| 7 2 3 3 | 1 1 1 1 | 16 5 | (+) 108 | -0.007958 |
| 7 2 3 3 | 2 1 1 1 | 17 5 | (-) 109 | -0.005935 |
| 7 2 3 3 | 1 2 1 1 | 16 6 | (-) 131 | -0.003671 |
| 1 2 5 3 | 1 1 1 1 | 19 5 | (-) 111 | -0.004469 |
| 1 2 5 3 | 5 1 1 1 | 23 5 | (+) 115 | -0.003989 |
| 1 2 5 3 | 5 1 1 1 | 23 5 | (-) 115 | 0.003959 |
| 1 2 5 3 | 3 2 1 1 | 21 6 | (-) 136 | 0.003244 |
| 1 2 5 3 | 4 2 1 1 | 22 6 | (-) 137 | 0.004739 |
| 1 2 5 3 | 5 2 1 1 | 23 6 | (-) 138 | 0.003244 |
| 5 8 1 5 | 1 1 1 1 | 1 7 | (-) 139 | 0.004739 |
| 6 3 1 1 | 1 1 1 1 | 1 1 | (-) 162 | -0.004880 |
| 6 3 1 1 | 2 1 1 1 | 2 1 | (-) 163 | 0.004382 |
| 6 3 1 1 | 3 1 1 1 | 3 1 | (-) 164 | 0.004267 |
| 6 3 1 1 | 1 1 2 1 | 4 1 | (-) 165 | -0.004174 |
| 6 3 1 1 | 2 1 2 1 | 5 1 | (-) 166 | -0.011334 |
| 6 3 1 1 | 3 2 1 1 | 3 2 | (-) 179 | 0.003548 |
| 6 3 1 1 | 3 2 2 2 | 6 4 | (-) 212 | 0.003697 |
| 5 3 2 1 | 2 1 1 1 | 8 1 | (-) 169 | -0.007019 |
| 5 3 2 1 | 5 1 1 1 | 11 1 | (-) 172 | -0.006397 |
| 5 3 2 1 | 6 1 1 1 | 12 1 | (-) 173 | 0.005883 |
| 5 3 2 1 | 4 1 1 2 | 10 3 | (+) 201 | 0.003354 |
| 5 3 2 1 | 5 1 1 2 | 11 3 | (+) 202 | -0.003413 |
| 8 3 3 1 | 1 1 1 2 | 13 3 | (-) 204 | -0.004122 |
| 2 3 5 1 | 1 1 1 2 | 14 3 | (-) 205 | -0.007705 |
| 2 3 5 1 | 2 1 1 2 | 15 3 | (-) 206 | -0.004127 |
| 6 4 1 2 | 3 1 1 1 | 3 5 | (-) 224 | -0.003726 |
| 6 1 1 3 | 1 2 2 1 | 4 7 | (-) 255 | -0.003128 |
| 6 1 1 3 | 2 2 2 1 | 5 7 | (+) 256 | -0.003070 |
| 6 1 1 3 | 3 3 1 1 | 3 8 | (+) 269 | 0.003468 |
| 6 1 1 3 | 2 4 1 1 | 2 9 | (-) 283 | 0.003808 |
| 5 1 2 3 | 5 1 1 1 | 11 6 | (-) 247 | 0.003963 |
| 5 1 2 3 | 1 3 1 1 | 7 8 | (-) 273 | -0.005344 |
| 5 1 2 3 | 4 3 1 1 | 10 8 | (+) 276 | 0.004157 |
| 5 1 2 3 | 4 3 1 1 | 10 8 | (-) 276 | -0.006475 |
| 5 1 2 3 | 2 4 1 1 | 8 9 | (+) 289 | -0.003089 |
| 8 1 3 3 | 1 2 1 1 | 13 7 | (+) 264 | 0.004073 |
| 2 1 5 3 | 1 1 1 1 | 14 6 | (+) 250 | -0.006998 |
| 2 1 5 3 | 1 1 1 1 | 14 6 | (-) 250 | 0.008810 |
| 2 1 5 3 | 2 1 1 1 | 15 6 | (+) 251 | -0.003798 |
| 2 1 5 3 | 2 1 1 1 | 15 6 | (-) 251 | -0.005311 |
| 6 7 1 5 | 2 2 1 1 | 2 12 | (-) 328 | 0.009074 |
| 6 7 1 5 | 3 2 1 1 | 3 12 | (-) 329 | -0.003310 |
| 5 7 2 5 | 3 3 1 1 | 9 13 | (+) 350 | -0.003316 |
| 8 7 3 5 | 1 3 1 1 | 13 13 | (-) 354 | 0.005204 |
| 2 7 5 5 | 1 1 1 1 | 14 11 | (-) 325 | 0.003293 |
| 7 2 1 1 | 1 1 1 1 | 1 1 | (-) 357 | -0.004880 |
| 7 2 1 1 | 2 1 1 1 | 2 1 | (-) 358 | 0.004382 |
| 7 2 1 1 | 3 1 1 1 | 3 1 | (-) 359 | 0.004267 |
| 7 2 1 1 | 1 1 2 1 | 4 1 | (-) 360 | -0.004174 |
| 7 2 1 1 | 1 2 2 2 | 4 4 | (-) 405 | -0.007705 |
| 7 2 1 1 | 3 2 2 2 | 6 4 | (-) 407 | 0.003697 |
| 8 2 2 1 | 1 1 1 1 | 7 1 | (-) 363 | 0.007019 |
| 5 2 3 1 | 3 1 1 1 | 10 1 | (-) 366 | -0.011334 |
| 5 2 3 1 | 4 1 1 1 | 11 1 | (-) 367 | -0.006397 |
| 5 2 3 1 | 5 1 1 1 | 12 1 | (-) 368 | 0.005883 |
| 5 2 3 1 | 1 2 1 1 | 8 2 | (-) 379 | 0.003548 |
| 5 2 3 1 | 3 1 1 2 | 10 3 | (+) 396 | 0.003354 |
| 5 2 3 1 | 4 1 1 2 | 11 3 | (+) 397 | -0.003413 |
| 5 2 3 1 | 6 1 1 2 | 13 3 | (-) 399 | -0.004122 |
| 3 2 5 1 | 1 1 1 2 | 14 3 | (-) 400 | -0.004127 |
| 7 1 1 2 | 3 1 1 1 | 3 5 | (-) 419 | -0.003726 |
| 7 1 1 2 | 2 4 1 1 | 2 8 | (-) 463 | -0.003128 |
| 7 1 1 2 | 3 4 1 1 | 3 8 | (+) 464 | -0.003070 |
| 7 1 1 2 | 1 5 1 1 | 1 9 | (+) 477 | 0.003468 |
| 7 1 1 2 | 1 5 2 1 | 4 9 | (-) 480 | 0.005344 |
| 5 1 3 2 | 3 2 1 1 | 10 6 | (-) 441 | -0.003293 |
| 5 1 3 2 | 1 3 1 1 | 8 7 | (-) 454 | -0.003963 |
| 5 1 3 2 | 5 3 1 1 | 12 7 | (+) 458 | -0.006998 |
| 5 1 3 2 | 5 3 1 1 | 12 7 | (-) 458 | 0.008810 |
| 5 1 3 2 | 6 3 1 1 | 13 7 | (+) 459 | -0.003798 |
| 5 1 3 2 | 6 3 1 1 | 13 7 | (-) 459 | -0.005311 |
| 5 1 3 2 | 4 4 1 1 | 11 8 | (+) 472 | 0.004073 |
| 5 1 3 2 | 1 5 1 1 | 8 9 | (+) 484 | 0.004157 |
| 5 1 3 2 | 1 5 1 1 | 8 9 | (-) 484 | -0.006475 |
| 3 1 5 2 | 1 2 1 1 | 14 6 | (-) 445 | 0.009074 |
| 3 1 5 2 | 2 2 1 1 | 15 6 | (-) 446 | -0.003310 |
| 7 4 1 3 | 2 1 2 1 | 5 10 | (-) 496 | -0.003808 |
| 7 4 1 3 | 3 1 2 1 | 6 10 | (+) 497 | 0.003089 |
| 5 6 3 5 | 1 3 1 1 | 8 13 | (+) 544 | -0.003316 |
| 5 6 3 5 | 6 3 1 1 | 13 13 | (-) 549 | 0.005204 |
| 8 1 1 1 | 1 1 1 2 | 1 6 | (+) 597 | 0.006686 |
| 8 1 1 1 | 1 1 1 2 | 1 6 | (-) 597 | -0.011322 |
| 8 1 1 1 | 1 2 1 2 | 1 7 | (-) 606 | -0.009500 |
| 8 1 1 1 | 1 4 1 2 | 1 9 | (-) 624 | -0.007575 |
| 7 1 2 1 | 3 5 1 1 | 5 5 | (+) 592 | -0.004382 |
| 7 1 2 1 | 1 1 1 2 | 3 6 | (-) 599 | 0.005036 |
| 7 1 2 1 | 2 1 1 2 | 4 6 | (+) 600 | 0.003236 |
| 7 1 2 1 | 2 1 1 2 | 4 6 | (-) 600 | -0.004111 |
| 7 1 2 1 | 1 2 1 2 | 3 7 | (-) 608 | 0.005604 |
| 7 1 2 1 | 2 2 1 2 | 4 7 | (-) 609 | 0.006434 |
| 7 1 2 1 | 1 3 1 2 | 3 8 | (+) 617 | 0.003823 |
| 7 1 2 1 | 1 3 1 2 | 3 8 | (-) 617 | -0.004171 |
| 7 1 2 1 | 2 3 1 2 | 4 8 | (+) 618 | -0.004590 |
| 7 1 2 1 | 2 3 1 2 | 4 8 | (-) 618 | 0.007402 |
| 7 1 2 1 | 1 4 1 2 | 3 9 | (-) 626 | -0.006411 |
| 7 1 2 1 | 2 4 1 2 | 4 9 | (-) 627 | 0.005416 |
| 6 1 3 1 | 1 5 1 1 | 6 5 | (-) 593 | 0.003411 |
| 6 1 3 1 | 2 5 1 1 | 7 5 | (+) 594 | 0.004581 |
| 6 1 3 1 | 2 5 1 1 | 7 5 | (-) 594 | 0.006767 |
| 6 1 3 1 | 3 5 1 1 | 8 5 | (+) 595 | -0.003171 |
| 6 1 3 1 | 1 1 1 2 | 6 6 | (-) 602 | -0.013440 |
| 6 1 3 1 | 2 1 1 2 | 7 6 | (-) 603 | 0.005824 |
| 6 1 3 1 | 3 1 1 2 | 8 6 | (-) 604 | -0.009649 |
| 6 1 3 1 | 3 3 1 2 | 8 8 | (-) 622 | -0.004044 |
| 4 1 5 1 | 1 1 1 2 | 9 6 | (-) 605 | 0.004302 |
| 8 2 1 2 | 1 2 2 1 | 2 12 | (+) 652 | -0.004382 |
| 7 2 2 2 | 1 2 1 1 | 3 12 | (-) 653 | 0.003411 |
| 7 2 2 2 | 2 2 1 1 | 4 12 | (+) 654 | -0.004581 |
| 7 2 2 2 | 2 2 1 1 | 4 12 | (-) 654 | -0.006767 |
| 7 2 2 2 | 3 2 1 1 | 5 12 | (+) 655 | -0.003171 |
| 6 2 3 2 | 2 2 1 1 | 7 12 | (+) 657 | 0.006686 |
| 6 2 3 2 | 2 2 1 1 | 7 12 | (-) 657 | -0.011322 |
| 4 2 5 2 | 1 2 1 1 | 9 12 | (-) 659 | -0.005036 |
| 8 3 1 3 | 1 1 1 1 | 1 13 | (+) 660 | 0.003236 |
| 8 3 1 3 | 1 1 1 1 | 1 13 | (-) 660 | -0.004111 |
| 8 3 1 3 | 1 2 1 1 | 1 14 | (-) 669 | -0.006434 |
| 7 3 2 3 | 1 1 1 1 | 3 13 | (+) 662 | 0.007958 |
| 7 3 2 3 | 1 1 1 1 | 3 13 | (-) 662 | -0.009649 |
| 7 3 2 3 | 2 1 1 1 | 4 13 | (-) 663 | 0.004302 |
| 7 3 2 3 | 3 1 1 1 | 5 13 | (-) 664 | -0.013440 |
| 6 3 3 3 | 1 1 1 1 | 6 13 | (-) 665 | 0.005824 |
| 6 3 3 3 | 2 1 1 1 | 7 13 | (-) 666 | -0.009500 |
| 4 3 5 3 | 1 1 1 1 | 9 13 | (-) 668 | 0.005604 |
| 4 3 5 3 | 1 2 1 1 | 9 14 | (+) 677 | 0.003823 |
| 4 3 5 3 | 1 2 1 1 | 9 14 | (-) 677 | -0.004171 |
| 8 5 1 5 | 1 1 1 1 | 1 15 | (+) 678 | -0.004590 |
| 8 5 1 5 | 1 1 1 1 | 1 15 | (-) 678 | 0.007402 |
| 8 5 1 5 | 1 2 1 1 | 1 16 | (-) 687 | 0.005416 |
| 7 5 2 5 | 3 1 1 1 | 5 15 | (+) 682 | 0.003989 |
| 7 5 2 5 | 3 1 1 1 | 5 15 | (-) 682 | -0.007575 |
| 6 5 3 5 | 1 1 1 1 | 6 15 | (+) 683 | -0.003554 |
| 6 5 3 5 | 2 1 1 1 | 7 15 | (-) 684 | -0.004044 |
| 4 5 5 5 | 1 1 1 1 | 9 15 | (-) 686 | -0.006411 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9795
Printed all single excitations greater than 0.199435
Printed all double excitations greater than 0.003004
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.8569 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0298 %
Double Excitation Contribution (+/-): 0.1384 % / 0.8318 %
||T1||/||T2|| : 10.1030
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 | | -0.693328 |
| 7 2 | 1 1 | 3 | | 0.693328 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 211 | 0.035198 |
| 7 2 1 1 | 2 2 2 2 | 5 4 | (-) 406 | -0.035198 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9818
Printed all single excitations greater than 0.199027
Printed all double excitations greater than 0.019700
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 31.9020 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.0460 %
Double Excitation Contribution (+/-): 0.5203 % / 97.4336 %
||T1||/||T2|| : 0.1445
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 | | 0.112110 |
| 8 1 | 1 2 | 2 | | -0.087998 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 211 | -0.674264 |
| 7 2 1 1 | 2 2 2 2 | 5 4 | (-) 406 | -0.674264 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9641
Printed all single excitations greater than 0.028608
Printed all double excitations greater than 0.197943
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 : -108.2500240836523204
Iter. 1: Coupled cluster CC3 energy : -108.2548007444323162
Iter. 2: Coupled cluster CC3 energy : -108.2549659206706565
Iter. 3: Coupled cluster CC3 energy : -108.2550455850840194
Iter. 4: Coupled cluster CC3 energy : -108.2550465719982355
Iter. 5: Coupled cluster CC3 energy : -108.2550465121023393
Iter. 6: Coupled cluster CC3 energy : -108.2550465489263445
Iter. 7: Coupled cluster CC3 energy : -108.2550465493265790
CC3 energy converged to within 0.10D-07 is -108.255046549327
Final 2-norm of the CC vector function: 8.13406536D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -108.0082895335
Total RSTAR energy: -108.2500240837
Total CC3 energy: -108.2550465493
+--------------------------------------------+
! 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= 1.094406
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.9036081892 24.5884296129
2 0.9749395534 26.5294547702
3 1.0931413914 29.7458903978
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -107.351438360079982
@@ 1 2 -107.280106995886158
@@ 1 3 -107.161905157904627
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 24.5884 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0364 %
Double Excitation Contribution : 4.9636 %
||T1||/||T2|| : 4.3757
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 | | 0.303413 |
| 5 5 | 1 1 | 15 | | 0.895640 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 1 2 | 15 6 | 111 | 0.059938 |
| 5 1 5 1 | 1 2 1 2 | 15 7 | 112 | -0.051861 |
| 5 5 5 5 | 1 1 1 1 | 15 15 | 120 | 0.060315 |
| 6 5 2 1 | 1 1 1 2 | 13 7 | 505 | 0.068034 |
| 7 5 3 1 | 1 1 1 2 | 16 7 | 547 | 0.068034 |
| 1 5 5 1 | 2 1 1 2 | 20 7 | 617 | -0.049573 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9570
Printed all single excitations greater than 0.194973
Printed all double excitations greater than 0.044558
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.5295 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9289 %
Double Excitation Contribution : 6.0711 %
||T1||/||T2|| : 3.9334
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 | | 0.895191 |
| 5 5 | 1 1 | 15 | | -0.327966 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 7 6 | 27 | -0.061653 |
| 6 5 2 1 | 1 1 1 2 | 13 7 | 505 | -0.062017 |
| 7 5 3 1 | 1 1 1 2 | 16 7 | 547 | -0.062017 |
| 1 6 5 2 | 1 1 1 1 | 19 13 | 604 | 0.089536 |
| 1 7 5 3 | 1 1 1 1 | 19 16 | 607 | 0.089536 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9677
Printed all single excitations greater than 0.193834
Printed all double excitations greater than 0.049279
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.7459 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.8487 %
Double Excitation Contribution : 6.1513 %
||T1||/||T2|| : 3.9060
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 | | 0.928141 |
+-----------------------------------------------------------------------------+
| 6 2 5 1 | 1 1 1 2 | 11 3 | 268 | 0.068407 |
| 6 1 5 2 | 1 2 1 1 | 11 6 | 271 | 0.049998 |
| 7 3 5 1 | 1 1 1 2 | 11 3 | 359 | 0.068407 |
| 7 1 5 3 | 1 2 1 1 | 11 7 | 363 | 0.049998 |
| 1 6 5 2 | 2 1 1 1 | 20 13 | 623 | 0.081762 |
| 1 7 5 3 | 2 1 1 1 | 20 16 | 626 | 0.081762 |
| 1 1 5 5 | 2 2 1 1 | 20 20 | 630 | -0.051233 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9444
Printed all single excitations greater than 0.193751
Printed all double excitations greater than 0.049603
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= 1.093141
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.903607 24.588404
2 0.974938 26.529421
3 1.093141 29.745878
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 -107.161905622664136
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 24.5884 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0364 %
Double Excitation Contribution : 4.9636 %
||T1||/||T2|| : 4.3757
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 | | 0.303407 |
| 5 5 | 1 1 | 15 | | 0.895642 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 1 2 | 15 6 | 111 | 0.059938 |
| 5 1 5 1 | 1 2 1 2 | 15 7 | 112 | -0.051861 |
| 5 5 5 5 | 1 1 1 1 | 15 15 | 120 | 0.060315 |
| 6 5 2 1 | 1 1 1 2 | 13 7 | 505 | 0.068034 |
| 7 5 3 1 | 1 1 1 2 | 16 7 | 547 | 0.068034 |
| 1 5 5 1 | 2 1 1 2 | 20 7 | 617 | -0.049573 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9570
Printed all single excitations greater than 0.194973
Printed all double excitations greater than 0.044558
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.5294 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9290 %
Double Excitation Contribution : 6.0710 %
||T1||/||T2|| : 3.9334
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 | | 0.895194 |
| 5 5 | 1 1 | 15 | | -0.327957 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 7 6 | 27 | -0.061653 |
| 6 5 2 1 | 1 1 1 2 | 13 7 | 505 | -0.062016 |
| 7 5 3 1 | 1 1 1 2 | 16 7 | 547 | -0.062016 |
| 1 6 5 2 | 1 1 1 1 | 19 13 | 604 | 0.089536 |
| 1 7 5 3 | 1 1 1 1 | 19 16 | 607 | 0.089536 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9677
Printed all single excitations greater than 0.193834
Printed all double excitations greater than 0.049279
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.7459 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.8488 %
Double Excitation Contribution : 6.1512 %
||T1||/||T2|| : 3.9060
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 | | 0.928141 |
+-----------------------------------------------------------------------------+
| 6 2 5 1 | 1 1 1 2 | 11 3 | 268 | 0.068407 |
| 6 1 5 2 | 1 2 1 1 | 11 6 | 271 | 0.049998 |
| 7 3 5 1 | 1 1 1 2 | 11 3 | 359 | 0.068407 |
| 7 1 5 3 | 1 2 1 1 | 11 7 | 363 | 0.049998 |
| 1 6 5 2 | 2 1 1 1 | 20 13 | 623 | 0.081762 |
| 1 7 5 3 | 2 1 1 1 | 20 16 | 626 | 0.081762 |
| 1 1 5 5 | 2 2 1 1 | 20 20 | 630 | -0.051233 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9444
Printed all single excitations greater than 0.193751
Printed all double excitations greater than 0.049603
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= 0.974938
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.903591 24.587974
2 0.974935 26.529323
Converged root to diff. 0.000004 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -107.280111830082518
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 24.5880 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0633 %
Double Excitation Contribution : 4.9367 %
||T1||/||T2|| : 4.3882
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 | | 0.303492 |
| 5 5 | 1 1 | 15 | | 0.895786 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 1 2 | 15 6 | 111 | 0.059834 |
| 5 1 5 1 | 1 2 1 2 | 15 7 | 112 | -0.051760 |
| 5 5 5 5 | 1 1 1 1 | 15 15 | 120 | 0.060088 |
| 6 5 2 1 | 1 1 1 2 | 13 7 | 505 | 0.067678 |
| 7 5 3 1 | 1 1 1 2 | 16 7 | 547 | 0.067678 |
| 1 5 5 1 | 2 1 1 2 | 20 7 | 617 | -0.049487 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9571
Printed all single excitations greater than 0.195001
Printed all double excitations greater than 0.044437
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.5293 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9730 %
Double Excitation Contribution : 6.0270 %
||T1||/||T2|| : 3.9487
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 | | 0.895424 |
| 5 5 | 1 1 | 15 | | -0.327999 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 7 6 | 27 | -0.061456 |
| 6 5 2 1 | 1 1 1 2 | 13 7 | 505 | -0.061576 |
| 7 5 3 1 | 1 1 1 2 | 16 7 | 547 | -0.061576 |
| 1 6 5 2 | 1 1 1 1 | 19 13 | 604 | 0.089149 |
| 1 7 5 3 | 1 1 1 1 | 19 16 | 607 | 0.089149 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9678
Printed all single excitations greater than 0.193879
Printed all double excitations greater than 0.049100
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.903591
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.903583 24.587753
Converged root to diff. 0.000008 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -107.351463229960473
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 24.5878 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0775 %
Double Excitation Contribution : 4.9225 %
||T1||/||T2|| : 4.3949
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 | | 0.303435 |
| 5 5 | 1 1 | 15 | | 0.895898 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 1 2 | 15 6 | 111 | 0.059766 |
| 5 1 5 1 | 1 2 1 2 | 15 7 | 112 | -0.051691 |
| 5 5 5 5 | 1 1 1 1 | 15 15 | 120 | 0.059965 |
| 6 5 2 1 | 1 1 1 2 | 13 7 | 505 | 0.067493 |
| 7 5 3 1 | 1 1 1 2 | 16 7 | 547 | 0.067493 |
| 1 5 5 1 | 2 1 1 2 | 20 7 | 617 | -0.049425 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9571
Printed all single excitations greater than 0.195015
Printed all double excitations greater than 0.044373
--------------------------
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= 1.011654
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8083961798 21.9975790434
2 0.9585404942 26.0832136688
3 1.0111978936 27.5160943961
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -107.446650369489788
@@ 1 2 -107.296506055114563
@@ 1 3 -107.243848655688808
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.9976 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2570 %
Double Excitation Contribution (+/-): 0.1447 % / 0.5983 %
||T1||/||T2|| : 11.5583
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 | | 0.490768 |
| 1 1 | 2 2 | 7 | | -0.215710 |
| 5 5 | 1 1 | 15 | | 0.832378 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 2 1 2 | 15 7 | (-) 112 | 0.017934 |
| 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 505 | 0.021725 |
| 7 5 3 1 | 1 1 1 2 | 16 7 | (-) 547 | 0.021725 |
| 5 6 2 1 | 1 1 1 2 | 7 4 | (-) 721 | -0.019143 |
| 5 7 3 1 | 1 1 1 2 | 8 4 | (-) 848 | -0.019143 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9911
Printed all single excitations greater than 0.199256
Printed all double excitations greater than 0.017239
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.0832 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2176 %
Double Excitation Contribution (+/-): 0.3947 % / 1.3878 %
||T1||/||T2|| : 7.4231
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 | | 0.849211 |
| 1 1 | 2 2 | 7 | | 0.273946 |
| 5 5 | 1 1 | 15 | | -0.410159 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 1 2 | 15 6 | (-) 111 | 0.037405 |
| 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 505 | -0.031444 |
| 7 5 3 1 | 1 1 1 2 | 16 7 | (-) 547 | -0.031444 |
| 1 6 5 2 | 1 1 1 1 | 19 13 | (-) 604 | -0.042433 |
| 1 7 5 3 | 1 1 1 1 | 19 16 | (-) 607 | -0.042433 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9856
Printed all single excitations greater than 0.198210
Printed all double excitations greater than 0.026702
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.5161 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1904 %
Double Excitation Contribution (+/-): 0.5045 % / 1.3051 %
||T1||/||T2|| : 7.3663
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 | | 0.816179 |
| 2 2 | 1 1 | 11 | | -0.300355 |
| 3 3 | 1 1 | 13 | | -0.300355 |
| 5 5 | 1 1 | 15 | | 0.323277 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 505 | 0.028544 |
| 7 5 3 1 | 1 1 1 2 | 16 7 | (-) 547 | 0.028544 |
| 1 6 5 2 | 2 1 1 1 | 20 13 | (-) 623 | -0.037728 |
| 1 7 5 3 | 2 1 1 1 | 20 16 | (-) 626 | -0.037728 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9775
Printed all single excitations greater than 0.198182
Printed all double excitations greater than 0.026904
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= 1.011198
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.808396 21.997572
2 0.958540 26.083187
3 1.011197 27.516071
Converged root to diff. 0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -107.243849516841181
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.9976 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2570 %
Double Excitation Contribution (+/-): 0.1447 % / 0.5983 %
||T1||/||T2|| : 11.5583
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 | | 0.490767 |
| 1 1 | 2 2 | 7 | | -0.215710 |
| 5 5 | 1 1 | 15 | | 0.832379 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 2 1 2 | 15 7 | (-) 112 | 0.017934 |
| 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 505 | 0.021725 |
| 7 5 3 1 | 1 1 1 2 | 16 7 | (-) 547 | 0.021725 |
| 5 6 2 1 | 1 1 1 2 | 7 4 | (-) 721 | -0.019143 |
| 5 7 3 1 | 1 1 1 2 | 8 4 | (-) 848 | -0.019143 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9911
Printed all single excitations greater than 0.199256
Printed all double excitations greater than 0.017239
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.0832 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2176 %
Double Excitation Contribution (+/-): 0.3947 % / 1.3878 %
||T1||/||T2|| : 7.4231
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 | | 0.849213 |
| 1 1 | 2 2 | 7 | | 0.273940 |
| 5 5 | 1 1 | 15 | | -0.410161 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 1 2 | 15 6 | (-) 111 | 0.037405 |
| 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 505 | -0.031444 |
| 7 5 3 1 | 1 1 1 2 | 16 7 | (-) 547 | -0.031444 |
| 1 6 5 2 | 1 1 1 1 | 19 13 | (-) 604 | -0.042434 |
| 1 7 5 3 | 1 1 1 1 | 19 16 | (-) 607 | -0.042434 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9856
Printed all single excitations greater than 0.198210
Printed all double excitations greater than 0.026702
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.5161 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1905 %
Double Excitation Contribution (+/-): 0.5045 % / 1.3050 %
||T1||/||T2|| : 7.3663
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 | | 0.816182 |
| 2 2 | 1 1 | 11 | | -0.300356 |
| 3 3 | 1 1 | 13 | | -0.300356 |
| 5 5 | 1 1 | 15 | | 0.323271 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 505 | 0.028544 |
| 7 5 3 1 | 1 1 1 2 | 16 7 | (-) 547 | 0.028544 |
| 1 6 5 2 | 2 1 1 1 | 20 13 | (-) 623 | -0.037728 |
| 1 7 5 3 | 2 1 1 1 | 20 16 | (-) 626 | -0.037728 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9775
Printed all single excitations greater than 0.198182
Printed all double excitations greater than 0.026904
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= 0.958540
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.808391 21.997426
2 0.958527 26.082836
Converged root to diff. 0.000013 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -107.296519929953931
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.9974 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2581 %
Double Excitation Contribution (+/-): 0.1444 % / 0.5975 %
||T1||/||T2|| : 11.5670
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 | | 0.490756 |
| 1 1 | 2 2 | 7 | | -0.215674 |
| 5 5 | 1 1 | 15 | | 0.832402 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 2 1 2 | 15 7 | (-) 112 | 0.017912 |
| 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 505 | 0.021695 |
| 7 5 3 1 | 1 1 1 2 | 16 7 | (-) 547 | 0.021695 |
| 5 6 2 1 | 1 1 1 2 | 7 4 | (-) 721 | -0.019128 |
| 5 7 3 1 | 1 1 1 2 | 8 4 | (-) 848 | -0.019128 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9911
Printed all single excitations greater than 0.199257
Printed all double excitations greater than 0.017226
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.0828 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2224 %
Double Excitation Contribution (+/-): 0.3934 % / 1.3841 %
||T1||/||T2|| : 7.4335
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 | | 0.849264 |
| 1 1 | 2 2 | 7 | | 0.273867 |
| 5 5 | 1 1 | 15 | | -0.410172 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 1 2 | 15 6 | (-) 111 | 0.037352 |
| 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 505 | -0.031375 |
| 7 5 3 1 | 1 1 1 2 | 16 7 | (-) 547 | -0.031375 |
| 1 6 5 2 | 1 1 1 1 | 19 13 | (-) 604 | -0.042366 |
| 1 7 5 3 | 1 1 1 1 | 19 16 | (-) 607 | -0.042366 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9856
Printed all single excitations greater than 0.198214
Printed all double excitations greater than 0.026665
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.808391
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.808383 21.997211
Converged root to diff. 0.000008 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -107.446663881497145
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.9972 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2618 %
Double Excitation Contribution (+/-): 0.1436 % / 0.5947 %
||T1||/||T2|| : 11.5956
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 | | 0.490703 |
| 1 1 | 2 2 | 7 | | -0.215618 |
| 5 5 | 1 1 | 15 | | 0.832474 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 2 1 2 | 15 7 | (-) 112 | 0.017846 |
| 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 505 | 0.021596 |
| 7 5 3 1 | 1 1 1 2 | 16 7 | (-) 547 | 0.021596 |
| 5 6 2 1 | 1 1 1 2 | 7 4 | (-) 721 | -0.019056 |
| 5 7 3 1 | 1 1 1 2 | 8 4 | (-) 848 | -0.019056 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9911
Printed all single excitations greater than 0.199260
Printed all double excitations greater than 0.017184
*******************************************************************************
--------------------------
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= 1.165392
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6502447544 17.6940598428
2 0.9268730803 25.2214995008
3 1.1625376621 31.6342589831
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -107.604801794915900
@@ 2 2 -107.328173469069228
@@ 2 3 -107.092508887185716
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.6941 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0617 %
Double Excitation Contribution : 5.9383 %
||T1||/||T2|| : 3.9799
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 | | 0.960720 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.138145 |
| 5 5 2 1 | 2 6 1 1 | 8 6 | 434 | -0.053189 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | 0.091199 |
| 2 5 5 1 | 1 6 1 1 | 14 6 | 440 | -0.053944 |
| 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | 0.049352 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9791
Printed all single excitations greater than 0.193971
Printed all double excitations greater than 0.048737
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.2215 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 | |
+=============================================================================+
| 2 1 | 1 2 | 3 | | 0.970084 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 4 4 1 1 | 8 4 | 47 | -0.076698 |
| 6 5 5 5 | 2 2 1 1 | 12 16 | 207 | 0.049482 |
| 6 1 1 5 | 1 4 2 1 | 4 22 | 670 | -0.045953 |
| 5 1 2 5 | 6 3 1 1 | 12 21 | 663 | 0.075750 |
| 2 1 5 5 | 2 3 1 1 | 15 21 | 666 | 0.079970 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9817
Printed all single excitations greater than 0.194992
Printed all double excitations greater than 0.044474
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 31.6343 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2585 %
Double Excitation Contribution : 4.7415 %
||T1||/||T2|| : 4.4822
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 | | 0.971571 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 3 1 2 | 2 8 | 93 | 0.051380 |
| 2 1 1 1 | 2 3 2 2 | 4 8 | 95 | 0.068738 |
| 1 1 2 1 | 4 2 1 2 | 8 7 | 86 | 0.075479 |
| 6 1 5 1 | 3 2 1 2 | 13 7 | 91 | 0.066408 |
| 6 5 5 5 | 1 2 1 1 | 11 16 | 206 | 0.061924 |
| 5 5 2 1 | 1 5 1 2 | 7 11 | 508 | 0.050601 |
| 8 5 3 1 | 1 6 1 1 | 13 6 | 439 | 0.062082 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9857
Printed all single excitations greater than 0.195201
Printed all double excitations greater than 0.043550
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= 1.162538
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.650245 17.694057
2 0.926872 25.221463
3 1.162540 31.634314
Converged root to diff. -0.000002 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -107.092506855483165
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.6941 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0617 %
Double Excitation Contribution : 5.9383 %
||T1||/||T2|| : 3.9799
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 | | 0.960720 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.138145 |
| 5 5 2 1 | 2 6 1 1 | 8 6 | 434 | -0.053189 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | 0.091199 |
| 2 5 5 1 | 1 6 1 1 | 14 6 | 440 | -0.053944 |
| 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | 0.049352 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9791
Printed all single excitations greater than 0.193971
Printed all double excitations greater than 0.048737
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.2215 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 | |
+=============================================================================+
| 2 1 | 1 2 | 3 | | 0.970084 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 4 4 1 1 | 8 4 | 47 | -0.076698 |
| 6 5 5 5 | 2 2 1 1 | 12 16 | 207 | 0.049482 |
| 6 1 1 5 | 1 4 2 1 | 4 22 | 670 | -0.045953 |
| 5 1 2 5 | 6 3 1 1 | 12 21 | 663 | 0.075750 |
| 2 1 5 5 | 2 3 1 1 | 15 21 | 666 | 0.079970 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9817
Printed all single excitations greater than 0.194992
Printed all double excitations greater than 0.044474
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 31.6343 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2585 %
Double Excitation Contribution : 4.7415 %
||T1||/||T2|| : 4.4822
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 | | 0.971571 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 3 1 2 | 2 8 | 93 | 0.051380 |
| 2 1 1 1 | 2 3 2 2 | 4 8 | 95 | 0.068738 |
| 1 1 2 1 | 4 2 1 2 | 8 7 | 86 | 0.075479 |
| 6 1 5 1 | 3 2 1 2 | 13 7 | 91 | 0.066408 |
| 6 5 5 5 | 1 2 1 1 | 11 16 | 206 | 0.061924 |
| 5 5 2 1 | 1 5 1 2 | 7 11 | 508 | 0.050601 |
| 8 5 3 1 | 1 6 1 1 | 13 6 | 439 | 0.062082 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9857
Printed all single excitations greater than 0.195201
Printed all double excitations greater than 0.043550
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= 0.926872
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.650289 17.695268
2 0.926845 25.220743
Converged root to diff. 0.000026 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -107.328201287088262
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.6953 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1267 %
Double Excitation Contribution : 5.8733 %
||T1||/||T2|| : 4.0033
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 | | 0.961078 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.137045 |
| 5 5 2 1 | 2 6 1 1 | 8 6 | 434 | -0.053068 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | 0.090354 |
| 2 5 5 1 | 1 6 1 1 | 14 6 | 440 | -0.053667 |
| 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | 0.048973 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9791
Printed all single excitations greater than 0.194038
Printed all double excitations greater than 0.048470
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.2207 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1075 %
Double Excitation Contribution : 4.8925 %
||T1||/||T2|| : 4.4090
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 | | 0.970363 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 4 4 1 1 | 8 4 | 47 | -0.076273 |
| 6 5 5 5 | 2 2 1 1 | 12 16 | 207 | 0.049109 |
| 6 1 1 5 | 1 4 2 1 | 4 22 | 670 | -0.045692 |
| 5 1 2 5 | 6 3 1 1 | 12 21 | 663 | 0.075214 |
| 2 1 5 5 | 2 3 1 1 | 15 21 | 666 | 0.079344 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9818
Printed all single excitations greater than 0.195046
Printed all double excitations greater than 0.044238
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.650289
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.650344 17.696758
Converged root to diff. -0.000055 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -107.604702636670737
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.6968 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1912 %
Double Excitation Contribution : 5.8088 %
||T1||/||T2|| : 4.0268
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 | | 0.961433 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.135947 |
| 5 5 2 1 | 2 6 1 1 | 8 6 | 434 | -0.052928 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | 0.089535 |
| 2 5 5 1 | 1 6 1 1 | 14 6 | 440 | -0.053395 |
| 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | 0.048575 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9792
Printed all single excitations greater than 0.194104
Printed all double excitations greater than 0.048203
*******************************************************************************
--------------------------
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= 1.143797
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5482569396 14.9188302286
2 0.8992902066 24.4709313274
3 1.1414772806 31.0611768502
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -107.706789609749734
@@ 2 2 -107.355756342750098
@@ 2 3 -107.113569268693638
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.9188 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9353 %
Double Excitation Contribution (+/-): 0.1820 % / 0.8828 %
||T1||/||T2|| : 9.6396
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 | | 0.979950 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.024456 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | 0.024688 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | -0.044706 |
| 5 5 2 1 | 5 6 1 1 | 11 6 | (-) 437 | 0.023476 |
| 2 5 5 1 | 1 6 1 1 | 14 6 | (-) 440 | 0.027248 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9822
Printed all single excitations greater than 0.198932
Printed all double excitations greater than 0.020637
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.4709 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6865 %
Double Excitation Contribution (+/-): 0.2541 % / 1.0594 %
||T1||/||T2|| : 8.6678
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 | | 0.984210 |
+-----------------------------------------------------------------------------+
| 6 1 1 5 | 1 4 2 1 | 4 22 | (-) 670 | 0.025560 |
| 5 1 2 5 | 6 3 1 1 | 12 21 | (-) 663 | -0.039207 |
| 2 1 5 5 | 2 3 1 1 | 15 21 | (-) 666 | -0.039135 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9861
Printed all single excitations greater than 0.198682
Printed all double excitations greater than 0.022922
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 31.0612 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8300 %
Double Excitation Contribution (+/-): 0.1804 % / 0.9896 %
||T1||/||T2|| : 9.1908
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 | | 0.981157 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 3 1 2 | 2 8 | (-) 93 | -0.026411 |
| 2 1 1 1 | 2 3 2 2 | 4 8 | (-) 95 | -0.036594 |
| 1 1 2 1 | 4 2 1 2 | 8 7 | (-) 86 | -0.026373 |
| 6 1 5 1 | 3 2 1 2 | 13 7 | (-) 91 | -0.026911 |
| 6 5 5 5 | 1 2 1 1 | 11 16 | (-) 206 | 0.032624 |
| 8 5 3 1 | 1 6 1 1 | 13 6 | (-) 439 | 0.029151 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9839
Printed all single excitations greater than 0.198827
Printed all double excitations greater than 0.021633
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= 1.141477
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.548255 14.918781
2 0.899287 24.470857
3 1.141477 31.061167
Converged root to diff. 0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -107.113569627116362
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.9188 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9353 %
Double Excitation Contribution (+/-): 0.1820 % / 0.8828 %
||T1||/||T2|| : 9.6396
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 | | 0.979950 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.024456 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | 0.024688 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | -0.044706 |
| 5 5 2 1 | 5 6 1 1 | 11 6 | (-) 437 | 0.023476 |
| 2 5 5 1 | 1 6 1 1 | 14 6 | (-) 440 | 0.027248 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9822
Printed all single excitations greater than 0.198932
Printed all double excitations greater than 0.020637
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.4709 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6865 %
Double Excitation Contribution (+/-): 0.2541 % / 1.0594 %
||T1||/||T2|| : 8.6678
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 | | 0.984210 |
+-----------------------------------------------------------------------------+
| 6 1 1 5 | 1 4 2 1 | 4 22 | (-) 670 | 0.025560 |
| 5 1 2 5 | 6 3 1 1 | 12 21 | (-) 663 | -0.039207 |
| 2 1 5 5 | 2 3 1 1 | 15 21 | (-) 666 | -0.039135 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9861
Printed all single excitations greater than 0.198682
Printed all double excitations greater than 0.022922
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 31.0612 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8300 %
Double Excitation Contribution (+/-): 0.1804 % / 0.9896 %
||T1||/||T2|| : 9.1908
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 | | 0.981157 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 3 1 2 | 2 8 | (-) 93 | -0.026411 |
| 2 1 1 1 | 2 3 2 2 | 4 8 | (-) 95 | -0.036594 |
| 1 1 2 1 | 4 2 1 2 | 8 7 | (-) 86 | -0.026373 |
| 6 1 5 1 | 3 2 1 2 | 13 7 | (-) 91 | -0.026911 |
| 6 5 5 5 | 1 2 1 1 | 11 16 | (-) 206 | 0.032624 |
| 8 5 3 1 | 1 6 1 1 | 13 6 | (-) 439 | 0.029151 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9839
Printed all single excitations greater than 0.198827
Printed all double excitations greater than 0.021633
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= 0.899287
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.548272 14.919232
2 0.899258 24.470065
Converged root to diff. 0.000029 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -107.355788183869109
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.9192 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9448 %
Double Excitation Contribution (+/-): 0.1804 % / 0.8749 %
||T1||/||T2|| : 9.6832
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 | | 0.980018 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.024269 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | 0.024478 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | -0.044360 |
| 5 5 2 1 | 5 6 1 1 | 11 6 | (-) 437 | 0.023417 |
| 2 5 5 1 | 1 6 1 1 | 14 6 | (-) 440 | 0.027091 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9823
Printed all single excitations greater than 0.198942
Printed all double excitations greater than 0.020545
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.4701 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6990 %
Double Excitation Contribution (+/-): 0.2514 % / 1.0496 %
||T1||/||T2|| : 8.7101
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 | | 0.984299 |
+-----------------------------------------------------------------------------+
| 6 1 1 5 | 1 4 2 1 | 4 22 | (-) 670 | 0.025446 |
| 5 1 2 5 | 6 3 1 1 | 12 21 | (-) 663 | -0.038957 |
| 2 1 5 5 | 2 3 1 1 | 15 21 | (-) 666 | -0.038866 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9862
Printed all single excitations greater than 0.198695
Printed all double excitations greater than 0.022812
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.548272
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.548304 14.920109
Converged root to diff. -0.000032 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -107.706742615532718
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.9201 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9564 %
Double Excitation Contribution (+/-): 0.1786 % / 0.8651 %
||T1||/||T2|| : 9.7376
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 | | 0.980106 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.024051 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | 0.024229 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | -0.043909 |
| 5 5 2 1 | 5 6 1 1 | 11 6 | (-) 437 | 0.023331 |
| 2 5 5 1 | 1 6 1 1 | 14 6 | (-) 440 | 0.026922 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9823
Printed all single excitations greater than 0.198954
Printed all double excitations greater than 0.020431
*******************************************************************************
--------------------------
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= 1.165392
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6502447544 17.6940598428
2 0.9268730803 25.2214995008
3 1.1625376621 31.6342589831
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -107.604801794915900
@@ 3 2 -107.328173469069228
@@ 3 3 -107.092508887185716
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.6941 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0617 %
Double Excitation Contribution : 5.9383 %
||T1||/||T2|| : 3.9799
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 | | 0.960720 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.091199 |
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | 0.138145 |
| 5 5 3 1 | 4 6 1 1 | 11 6 | 437 | -0.053189 |
| 3 5 5 1 | 1 6 1 1 | 14 6 | 440 | -0.053944 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | 0.049352 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9791
Printed all single excitations greater than 0.193971
Printed all double excitations greater than 0.048737
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.2215 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 | |
+=============================================================================+
| 3 1 | 1 2 | 3 | | 0.970084 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 3 4 1 1 | 8 4 | 47 | -0.076698 |
| 7 5 5 5 | 2 2 1 1 | 12 16 | 207 | 0.049482 |
| 7 1 1 5 | 1 4 2 1 | 4 22 | 670 | -0.045953 |
| 5 1 3 5 | 5 3 1 1 | 12 21 | 663 | 0.079970 |
| 3 1 5 5 | 2 3 1 1 | 15 21 | 666 | 0.075750 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9817
Printed all single excitations greater than 0.194992
Printed all double excitations greater than 0.044474
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 31.6343 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2585 %
Double Excitation Contribution : 4.7415 %
||T1||/||T2|| : 4.4822
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 | | 0.971571 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 4 1 2 | 2 9 | 106 | 0.075479 |
| 1 1 3 1 | 2 4 1 2 | 7 9 | 111 | 0.051380 |
| 1 1 3 1 | 4 4 1 2 | 9 9 | 113 | 0.066408 |
| 7 1 5 1 | 1 4 1 2 | 11 9 | 115 | 0.068738 |
| 7 5 5 5 | 1 2 1 1 | 11 16 | 206 | 0.061924 |
| 5 5 3 1 | 6 6 1 1 | 13 6 | 439 | 0.062082 |
| 3 5 5 1 | 2 6 1 2 | 15 12 | 531 | 0.050601 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9857
Printed all single excitations greater than 0.195201
Printed all double excitations greater than 0.043550
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= 1.162538
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.650245 17.694057
2 0.926872 25.221463
3 1.162540 31.634314
Converged root to diff. -0.000002 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -107.092506855483165
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.6941 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0617 %
Double Excitation Contribution : 5.9383 %
||T1||/||T2|| : 3.9799
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 | | 0.960720 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.091199 |
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | 0.138145 |
| 5 5 3 1 | 4 6 1 1 | 11 6 | 437 | -0.053189 |
| 3 5 5 1 | 1 6 1 1 | 14 6 | 440 | -0.053944 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | 0.049352 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9791
Printed all single excitations greater than 0.193971
Printed all double excitations greater than 0.048737
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.2215 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 | |
+=============================================================================+
| 3 1 | 1 2 | 3 | | 0.970084 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 3 4 1 1 | 8 4 | 47 | -0.076698 |
| 7 5 5 5 | 2 2 1 1 | 12 16 | 207 | 0.049482 |
| 7 1 1 5 | 1 4 2 1 | 4 22 | 670 | -0.045953 |
| 5 1 3 5 | 5 3 1 1 | 12 21 | 663 | 0.079970 |
| 3 1 5 5 | 2 3 1 1 | 15 21 | 666 | 0.075750 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9817
Printed all single excitations greater than 0.194992
Printed all double excitations greater than 0.044474
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 31.6343 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2585 %
Double Excitation Contribution : 4.7415 %
||T1||/||T2|| : 4.4822
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 | | 0.971571 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 4 1 2 | 2 9 | 106 | 0.075479 |
| 1 1 3 1 | 2 4 1 2 | 7 9 | 111 | 0.051380 |
| 1 1 3 1 | 4 4 1 2 | 9 9 | 113 | 0.066408 |
| 7 1 5 1 | 1 4 1 2 | 11 9 | 115 | 0.068738 |
| 7 5 5 5 | 1 2 1 1 | 11 16 | 206 | 0.061924 |
| 5 5 3 1 | 6 6 1 1 | 13 6 | 439 | 0.062082 |
| 3 5 5 1 | 2 6 1 2 | 15 12 | 531 | 0.050601 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9857
Printed all single excitations greater than 0.195201
Printed all double excitations greater than 0.043550
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= 0.926872
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.650289 17.695268
2 0.926845 25.220743
Converged root to diff. 0.000026 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -107.328201287088262
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.6953 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1267 %
Double Excitation Contribution : 5.8733 %
||T1||/||T2|| : 4.0033
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 | | 0.961078 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.090354 |
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | 0.137045 |
| 5 5 3 1 | 4 6 1 1 | 11 6 | 437 | -0.053068 |
| 3 5 5 1 | 1 6 1 1 | 14 6 | 440 | -0.053667 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | 0.048973 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9791
Printed all single excitations greater than 0.194038
Printed all double excitations greater than 0.048470
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.2207 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1075 %
Double Excitation Contribution : 4.8925 %
||T1||/||T2|| : 4.4090
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 | | 0.970363 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 3 4 1 1 | 8 4 | 47 | -0.076273 |
| 7 5 5 5 | 2 2 1 1 | 12 16 | 207 | 0.049109 |
| 7 1 1 5 | 1 4 2 1 | 4 22 | 670 | -0.045692 |
| 5 1 3 5 | 5 3 1 1 | 12 21 | 663 | 0.079344 |
| 3 1 5 5 | 2 3 1 1 | 15 21 | 666 | 0.075214 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9818
Printed all single excitations greater than 0.195046
Printed all double excitations greater than 0.044238
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.650289
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.650344 17.696758
Converged root to diff. -0.000055 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -107.604702636670737
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.6968 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1912 %
Double Excitation Contribution : 5.8088 %
||T1||/||T2|| : 4.0268
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 | | 0.961433 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.089535 |
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | 0.135947 |
| 5 5 3 1 | 4 6 1 1 | 11 6 | 437 | -0.052928 |
| 3 5 5 1 | 1 6 1 1 | 14 6 | 440 | -0.053395 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | 0.048575 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9792
Printed all single excitations greater than 0.194104
Printed all double excitations greater than 0.048203
*******************************************************************************
--------------------------
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= 1.143797
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5482569396 14.9188302286
2 0.8992902066 24.4709313274
3 1.1414772806 31.0611768502
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -107.706789609749734
@@ 3 2 -107.355756342750098
@@ 3 3 -107.113569268693638
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.9188 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9353 %
Double Excitation Contribution (+/-): 0.1820 % / 0.8828 %
||T1||/||T2|| : 9.6396
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 | | 0.979950 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.044706 |
| 5 5 3 1 | 1 6 1 1 | 8 6 | (-) 434 | 0.023476 |
| 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | -0.024456 |
| 3 5 5 1 | 1 6 1 1 | 14 6 | (-) 440 | 0.027248 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | -0.024688 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9822
Printed all single excitations greater than 0.198932
Printed all double excitations greater than 0.020637
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.4709 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6865 %
Double Excitation Contribution (+/-): 0.2541 % / 1.0594 %
||T1||/||T2|| : 8.6678
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 | | 0.984210 |
+-----------------------------------------------------------------------------+
| 7 1 1 5 | 1 4 2 1 | 4 22 | (-) 670 | 0.025560 |
| 5 1 3 5 | 5 3 1 1 | 12 21 | (-) 663 | -0.039135 |
| 3 1 5 5 | 2 3 1 1 | 15 21 | (-) 666 | -0.039207 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9861
Printed all single excitations greater than 0.198682
Printed all double excitations greater than 0.022922
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 31.0612 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8300 %
Double Excitation Contribution (+/-): 0.1804 % / 0.9896 %
||T1||/||T2|| : 9.1908
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 | | 0.981157 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 4 1 2 | 2 9 | (-) 106 | -0.026373 |
| 1 1 3 1 | 2 4 1 2 | 7 9 | (-) 111 | -0.026411 |
| 1 1 3 1 | 4 4 1 2 | 9 9 | (-) 113 | -0.026911 |
| 7 1 5 1 | 1 4 1 2 | 11 9 | (-) 115 | -0.036594 |
| 7 5 5 5 | 1 2 1 1 | 11 16 | (-) 206 | 0.032624 |
| 5 5 3 1 | 6 6 1 1 | 13 6 | (-) 439 | 0.029151 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9839
Printed all single excitations greater than 0.198827
Printed all double excitations greater than 0.021633
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= 1.141477
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.548255 14.918781
2 0.899287 24.470857
3 1.141477 31.061167
Converged root to diff. 0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -107.113569627116362
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.9188 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9353 %
Double Excitation Contribution (+/-): 0.1820 % / 0.8828 %
||T1||/||T2|| : 9.6396
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 | | 0.979950 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.044706 |
| 5 5 3 1 | 1 6 1 1 | 8 6 | (-) 434 | 0.023476 |
| 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | -0.024456 |
| 3 5 5 1 | 1 6 1 1 | 14 6 | (-) 440 | 0.027248 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | -0.024688 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9822
Printed all single excitations greater than 0.198932
Printed all double excitations greater than 0.020637
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.4709 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6865 %
Double Excitation Contribution (+/-): 0.2541 % / 1.0594 %
||T1||/||T2|| : 8.6678
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 | | 0.984210 |
+-----------------------------------------------------------------------------+
| 7 1 1 5 | 1 4 2 1 | 4 22 | (-) 670 | 0.025560 |
| 5 1 3 5 | 5 3 1 1 | 12 21 | (-) 663 | -0.039135 |
| 3 1 5 5 | 2 3 1 1 | 15 21 | (-) 666 | -0.039207 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9861
Printed all single excitations greater than 0.198682
Printed all double excitations greater than 0.022922
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 31.0612 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8300 %
Double Excitation Contribution (+/-): 0.1804 % / 0.9896 %
||T1||/||T2|| : 9.1908
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 | | 0.981157 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 4 1 2 | 2 9 | (-) 106 | -0.026373 |
| 1 1 3 1 | 2 4 1 2 | 7 9 | (-) 111 | -0.026411 |
| 1 1 3 1 | 4 4 1 2 | 9 9 | (-) 113 | -0.026911 |
| 7 1 5 1 | 1 4 1 2 | 11 9 | (-) 115 | -0.036594 |
| 7 5 5 5 | 1 2 1 1 | 11 16 | (-) 206 | 0.032624 |
| 5 5 3 1 | 6 6 1 1 | 13 6 | (-) 439 | 0.029151 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9839
Printed all single excitations greater than 0.198827
Printed all double excitations greater than 0.021633
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= 0.899287
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.548272 14.919232
2 0.899258 24.470065
Converged root to diff. 0.000029 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -107.355788183869109
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.9192 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9448 %
Double Excitation Contribution (+/-): 0.1804 % / 0.8749 %
||T1||/||T2|| : 9.6832
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 | | 0.980018 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.044360 |
| 5 5 3 1 | 1 6 1 1 | 8 6 | (-) 434 | 0.023417 |
| 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | -0.024269 |
| 3 5 5 1 | 1 6 1 1 | 14 6 | (-) 440 | 0.027091 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | -0.024478 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9823
Printed all single excitations greater than 0.198942
Printed all double excitations greater than 0.020545
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.4701 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6990 %
Double Excitation Contribution (+/-): 0.2514 % / 1.0496 %
||T1||/||T2|| : 8.7101
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 | | 0.984299 |
+-----------------------------------------------------------------------------+
| 7 1 1 5 | 1 4 2 1 | 4 22 | (-) 670 | 0.025446 |
| 5 1 3 5 | 5 3 1 1 | 12 21 | (-) 663 | -0.038866 |
| 3 1 5 5 | 2 3 1 1 | 15 21 | (-) 666 | -0.038957 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9862
Printed all single excitations greater than 0.198695
Printed all double excitations greater than 0.022812
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.548272
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.548304 14.920109
Converged root to diff. -0.000032 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -107.706742615532718
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.9201 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9564 %
Double Excitation Contribution (+/-): 0.1786 % / 0.8651 %
||T1||/||T2|| : 9.7376
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 | | 0.980106 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.043909 |
| 5 5 3 1 | 1 6 1 1 | 8 6 | (-) 434 | 0.023331 |
| 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | -0.024051 |
| 3 5 5 1 | 1 6 1 1 | 14 6 | (-) 440 | 0.026922 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | -0.024229 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9823
Printed all single excitations greater than 0.198954
Printed all double excitations greater than 0.020431
*******************************************************************************
--------------------------
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= 1.175458
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.1023891080 29.9975335660
2 1.1116047534 30.2483040345
3 1.1148663055 30.3370553818
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -107.152657441349433
@@ 4 2 -107.143441795920850
@@ 4 3 -107.140180243824602
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 29.9975 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.5631 %
Double Excitation Contribution : 99.4369 %
||T1||/||T2|| : 0.0752
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 | | 0.028027 |
| 3 2 | 1 1 | 3 | | 0.028027 |
| 4 1 | 1 2 | 2 | | -0.052817 |
| 8 5 | 1 1 | 7 | | 0.035593 |
+-----------------------------------------------------------------------------+
| 7 6 5 5 | 1 1 1 1 | 11 11 | 141 | -0.626844 |
| 7 6 1 1 | 1 1 2 2 | 4 4 | 358 | 0.732514 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9670
Printed all single excitations greater than 0.015008
Printed all double excitations greater than 0.199436
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 30.2483 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1184 %
Double Excitation Contribution : 3.8816 %
||T1||/||T2|| : 4.9762
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 | | 0.693236 |
| 3 2 | 1 1 | 3 | | 0.693236 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 3 2 2 | 2 8 | 220 | 0.041016 |
| 4 3 1 3 | 1 2 2 1 | 2 14 | 262 | 0.041016 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9821
Printed all single excitations greater than 0.196080
Printed all double excitations greater than 0.039403
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 30.3371 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0672 %
Double Excitation Contribution : 3.9328 %
||T1||/||T2|| : 4.9424
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 | | -0.693062 |
| 3 2 | 1 1 | 3 | | 0.693062 |
+-----------------------------------------------------------------------------+
| 7 2 5 1 | 1 1 1 2 | 11 3 | 37 | 0.043446 |
| 3 6 1 5 | 1 1 2 1 | 3 11 | 133 | -0.043446 |
| 3 6 5 1 | 1 1 1 2 | 14 4 | 368 | -0.043337 |
| 7 2 1 5 | 1 1 2 1 | 4 14 | 508 | 0.043337 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9840
Printed all single excitations greater than 0.196028
Printed all double excitations greater than 0.039662
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= 1.114866
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.103594 30.030326
2 1.111659 30.249770
3 1.114920 30.338516
Converged root to diff. -0.000054 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -107.140126561401630
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 30.0303 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.6160 %
Double Excitation Contribution : 99.3840 %
||T1||/||T2|| : 0.0787
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 | | 0.032288 |
| 3 2 | 1 1 | 3 | | 0.032288 |
| 4 1 | 1 2 | 2 | | -0.052927 |
| 8 5 | 1 1 | 7 | | 0.035645 |
+-----------------------------------------------------------------------------+
| 7 6 5 5 | 1 1 1 1 | 11 11 | 141 | -0.627110 |
| 7 6 1 1 | 1 1 2 2 | 4 4 | 358 | 0.731827 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9670
Printed all single excitations greater than 0.015697
Printed all double excitations greater than 0.199383
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 30.2498 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1003 %
Double Excitation Contribution : 3.8997 %
||T1||/||T2|| : 4.9642
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 | | 0.693170 |
| 3 2 | 1 1 | 3 | | 0.693170 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 3 2 2 | 2 8 | 220 | 0.040972 |
| 4 3 1 3 | 1 2 2 1 | 2 14 | 262 | 0.040972 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9820
Printed all single excitations greater than 0.196061
Printed all double excitations greater than 0.039495
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 30.3385 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0774 %
Double Excitation Contribution : 3.9226 %
||T1||/||T2|| : 4.9491
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 | | -0.693099 |
| 3 2 | 1 1 | 3 | | 0.693099 |
+-----------------------------------------------------------------------------+
| 7 2 5 1 | 1 1 1 2 | 11 3 | 37 | 0.043287 |
| 3 6 1 5 | 1 1 2 1 | 3 11 | 133 | -0.043287 |
| 3 6 5 1 | 1 1 1 2 | 14 4 | 368 | -0.043213 |
| 7 2 1 5 | 1 1 2 1 | 4 14 | 508 | 0.043213 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9840
Printed all single excitations greater than 0.196038
Printed all double excitations greater than 0.039611
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= 1.111659
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.103657 30.032029
2 1.111661 30.249832
Converged root to diff. -0.000002 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -107.143385641743976
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 30.0320 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.6193 %
Double Excitation Contribution : 99.3807 %
||T1||/||T2|| : 0.0789
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 | | 0.032548 |
| 3 2 | 1 1 | 3 | | 0.032548 |
| 4 1 | 1 2 | 2 | | -0.052926 |
| 8 5 | 1 1 | 7 | | 0.035643 |
+-----------------------------------------------------------------------------+
| 7 6 5 5 | 1 1 1 1 | 11 11 | 141 | -0.627100 |
| 7 6 1 1 | 1 1 2 2 | 4 4 | 358 | 0.731812 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9670
Printed all single excitations greater than 0.015740
Printed all double excitations greater than 0.199380
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 30.2498 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0985 %
Double Excitation Contribution : 3.9015 %
||T1||/||T2|| : 4.9630
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 | | 0.693163 |
| 3 2 | 1 1 | 3 | | 0.693163 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 3 2 2 | 2 8 | 220 | 0.040971 |
| 4 3 1 3 | 1 2 2 1 | 2 14 | 262 | 0.040971 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9820
Printed all single excitations greater than 0.196060
Printed all double excitations greater than 0.039504
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.103657
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.103813 30.036280
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.103813
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.103810 30.036197
Converged root to diff. 0.000003 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -107.151236579991036
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 30.0362 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.6196 %
Double Excitation Contribution : 99.3804 %
||T1||/||T2|| : 0.0790
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 | | 0.032557 |
| 3 2 | 1 1 | 3 | | 0.032557 |
| 4 1 | 1 2 | 2 | | -0.052930 |
| 8 5 | 1 1 | 7 | | 0.035652 |
+-----------------------------------------------------------------------------+
| 7 6 5 5 | 1 1 1 1 | 11 11 | 141 | -0.627145 |
| 7 6 1 1 | 1 1 2 2 | 4 4 | 358 | 0.731763 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9669
Printed all single excitations greater than 0.015743
Printed all double excitations greater than 0.199379
*******************************************************************************
--------------------------
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= 1.147508
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.0734558184 29.2102187059
2 1.0895272765 29.6475453286
3 1.1160588727 30.3695067865
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -107.181590730963549
@@ 4 2 -107.165519272805952
@@ 4 3 -107.138987676607059
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 29.2102 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0582 %
Double Excitation Contribution (+/-): 0.7382 % / 99.2036 %
||T1||/||T2|| : 0.0241
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 | | -0.017048 |
| 3 2 | 1 1 | 3 | | 0.017048 |
+-----------------------------------------------------------------------------+
| 7 6 5 5 | 1 1 1 1 | 11 11 | (-) 141 | -0.621309 |
| 7 6 1 1 | 1 1 2 2 | 4 4 | (-) 358 | 0.734021 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9620
Printed all single excitations greater than 0.004827
Printed all double excitations greater than 0.199942
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 29.6475 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9762 %
Double Excitation Contribution (+/-): 0.1566 % / 0.8672 %
||T1||/||T2|| : 9.8322
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 | | 0.703418 |
| 3 2 | 1 1 | 3 | | 0.703418 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.004385 |
| 3 2 1 1 | 2 1 2 1 | 4 1 | (-) 4 | -0.004569 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 14 | -0.004385 |
| 3 2 1 1 | 2 1 2 2 | 4 3 | (-) 30 | -0.005162 |
| 3 2 1 1 | 1 2 1 2 | 1 4 | (-) 40 | 0.004569 |
| 3 2 1 1 | 1 2 2 2 | 3 4 | (-) 42 | 0.005162 |
| 4 2 2 1 | 1 1 1 2 | 5 3 | (-) 31 | -0.006356 |
| 1 2 3 1 | 2 1 1 1 | 7 1 | (-) 7 | 0.008236 |
| 1 2 3 1 | 5 1 1 1 | 10 1 | (+) 10 | 0.005577 |
| 1 2 3 1 | 5 1 1 1 | 10 1 | (-) 10 | -0.010918 |
| 1 2 3 1 | 1 1 1 2 | 6 3 | (-) 32 | -0.006941 |
| 1 2 3 1 | 5 1 1 2 | 10 3 | (-) 36 | -0.004805 |
| 7 2 5 1 | 1 1 1 1 | 11 1 | (+) 11 | 0.006647 |
| 7 2 5 1 | 1 1 1 1 | 11 1 | (-) 11 | -0.011903 |
| 7 2 5 1 | 2 1 1 1 | 12 1 | (-) 12 | 0.007181 |
| 7 2 5 1 | 1 1 1 2 | 11 3 | (-) 37 | -0.019204 |
| 7 2 5 1 | 2 1 1 2 | 12 3 | (-) 38 | 0.007365 |
| 3 1 1 2 | 1 1 1 1 | 1 5 | (+) 53 | 0.005577 |
| 3 1 1 2 | 1 1 1 1 | 1 5 | (-) 53 | 0.010918 |
| 3 1 1 2 | 1 1 2 1 | 3 5 | (-) 55 | 0.004805 |
| 3 1 1 2 | 1 2 2 1 | 3 6 | (-) 68 | 0.006356 |
| 3 1 1 2 | 1 3 2 1 | 3 7 | (-) 81 | 0.006941 |
| 3 1 1 2 | 1 4 1 1 | 1 8 | (-) 92 | 0.008236 |
| 1 1 3 2 | 1 1 1 1 | 6 5 | (-) 58 | 0.004192 |
| 1 1 3 2 | 2 3 1 1 | 7 7 | (-) 85 | 0.007266 |
| 1 1 3 2 | 5 3 1 1 | 10 7 | (-) 88 | -0.004192 |
| 1 1 3 2 | 1 4 1 1 | 6 8 | (+) 97 | 0.008568 |
| 1 1 3 2 | 1 4 1 1 | 6 8 | (-) 97 | 0.007266 |
| 7 1 5 2 | 1 2 1 1 | 11 6 | (+) 76 | 0.008174 |
| 7 1 5 2 | 1 3 1 1 | 11 7 | (+) 89 | 0.011225 |
| 7 1 5 2 | 1 3 1 1 | 11 7 | (-) 89 | -0.017788 |
| 3 6 1 5 | 1 1 1 1 | 1 11 | (+) 131 | 0.006647 |
| 3 6 1 5 | 1 1 1 1 | 1 11 | (-) 131 | 0.011903 |
| 3 6 1 5 | 1 1 2 1 | 3 11 | (-) 133 | 0.019204 |
| 3 6 1 5 | 1 2 1 1 | 1 12 | (-) 144 | -0.007181 |
| 3 6 1 5 | 1 2 2 1 | 3 12 | (-) 146 | -0.007365 |
| 4 6 2 5 | 1 1 1 1 | 5 11 | (+) 135 | 0.008174 |
| 1 6 3 5 | 1 1 1 1 | 6 11 | (+) 136 | 0.011225 |
| 1 6 3 5 | 1 1 1 1 | 6 11 | (-) 136 | 0.017788 |
| 4 1 1 1 | 1 2 1 2 | 1 7 | (-) 212 | 0.006934 |
| 4 1 1 1 | 1 3 2 2 | 2 8 | (-) 220 | -0.016376 |
| 4 1 1 1 | 1 4 1 2 | 1 9 | (-) 226 | 0.004871 |
| 4 1 1 1 | 1 4 2 2 | 2 9 | (-) 227 | 0.005386 |
| 3 1 2 1 | 2 2 1 2 | 4 7 | (+) 215 | 0.010691 |
| 3 1 2 1 | 2 2 1 2 | 4 7 | (-) 215 | -0.012859 |
| 3 1 2 1 | 1 3 1 2 | 3 8 | (-) 221 | 0.004491 |
| 3 1 2 1 | 2 3 1 2 | 4 8 | (-) 222 | -0.014779 |
| 2 1 3 1 | 2 1 1 2 | 6 6 | (+) 210 | -0.005597 |
| 2 1 3 1 | 1 2 1 2 | 5 7 | (-) 216 | 0.011936 |
| 2 1 3 1 | 2 2 1 2 | 6 7 | (-) 217 | 0.004395 |
| 2 1 3 1 | 2 3 1 2 | 6 8 | (+) 224 | 0.009428 |
| 2 1 3 1 | 2 3 1 2 | 6 8 | (-) 224 | -0.016093 |
| 8 1 5 1 | 1 1 1 2 | 7 6 | (-) 211 | 0.005323 |
| 8 1 5 1 | 1 3 1 2 | 7 8 | (+) 225 | -0.004681 |
| 8 1 5 1 | 1 3 1 2 | 7 8 | (-) 225 | 0.007148 |
| 3 2 2 2 | 2 2 1 1 | 4 12 | (+) 250 | -0.005597 |
| 2 2 3 2 | 1 2 1 1 | 5 12 | (-) 251 | 0.005323 |
| 2 2 3 2 | 2 2 1 1 | 6 12 | (-) 252 | -0.006934 |
| 4 3 1 3 | 1 1 2 1 | 2 13 | (+) 255 | 0.010691 |
| 4 3 1 3 | 1 1 2 1 | 2 13 | (-) 255 | -0.012859 |
| 4 3 1 3 | 1 2 2 1 | 2 14 | (-) 262 | -0.016376 |
| 3 3 2 3 | 1 1 1 1 | 3 13 | (-) 256 | 0.011936 |
| 3 3 2 3 | 2 1 1 1 | 4 13 | (-) 257 | -0.004395 |
| 3 3 2 3 | 1 2 1 1 | 3 14 | (-) 263 | 0.004491 |
| 3 3 2 3 | 2 2 1 1 | 4 14 | (+) 264 | 0.009428 |
| 3 3 2 3 | 2 2 1 1 | 4 14 | (-) 264 | -0.016093 |
| 2 3 3 3 | 1 2 1 1 | 5 14 | (+) 265 | -0.004681 |
| 2 3 3 3 | 1 2 1 1 | 5 14 | (-) 265 | 0.007148 |
| 2 3 3 3 | 2 2 1 1 | 6 14 | (-) 266 | 0.004871 |
| 8 3 5 3 | 1 1 1 1 | 7 13 | (-) 260 | -0.014779 |
| 8 3 5 3 | 1 2 1 1 | 7 14 | (-) 267 | -0.005386 |
| 8 6 2 1 | 1 1 1 2 | 7 4 | (-) 361 | -0.007274 |
| 5 6 3 1 | 1 1 1 2 | 8 4 | (-) 362 | 0.006531 |
| 3 6 5 1 | 1 1 1 1 | 14 1 | (-) 323 | 0.005654 |
| 3 6 5 1 | 1 2 1 1 | 14 2 | (-) 338 | -0.004135 |
| 3 6 5 1 | 1 1 1 2 | 14 4 | (-) 368 | 0.020075 |
| 3 6 5 1 | 1 2 1 2 | 14 5 | (-) 383 | -0.008284 |
| 7 5 1 2 | 1 2 2 1 | 4 8 | (-) 418 | 0.007274 |
| 7 5 1 2 | 1 3 2 1 | 4 9 | (-) 433 | -0.006531 |
| 3 5 5 2 | 1 1 1 1 | 14 7 | (-) 413 | 0.004561 |
| 3 5 5 2 | 1 2 1 1 | 14 8 | (-) 428 | 0.004757 |
| 3 5 5 2 | 1 4 1 1 | 14 10 | (-) 458 | -0.004353 |
| 7 2 1 5 | 1 1 1 1 | 1 14 | (-) 505 | -0.005654 |
| 7 2 1 5 | 2 1 1 1 | 2 14 | (-) 506 | 0.004135 |
| 7 2 1 5 | 1 1 2 1 | 4 14 | (-) 508 | -0.020075 |
| 7 2 1 5 | 2 1 2 1 | 5 14 | (-) 509 | 0.008284 |
| 8 2 2 5 | 1 1 1 1 | 7 14 | (-) 511 | -0.004757 |
| 5 2 3 5 | 2 1 1 1 | 9 14 | (-) 513 | 0.004353 |
| 5 2 3 5 | 6 1 1 1 | 13 14 | (-) 517 | -0.004561 |
| 3 2 5 5 | 2 1 1 1 | 15 14 | (-) 519 | -0.006430 |
| 3 2 5 5 | 1 2 1 1 | 14 15 | (-) 533 | 0.006430 |
| 8 5 1 1 | 1 2 2 2 | 2 8 | (-) 599 | 0.008213 |
| 8 5 1 1 | 1 4 1 2 | 1 10 | (-) 616 | -0.008862 |
| 8 5 1 1 | 1 4 2 2 | 2 10 | (-) 617 | 0.005867 |
| 7 5 2 1 | 1 2 1 2 | 3 8 | (-) 600 | -0.007414 |
| 7 5 2 1 | 2 4 1 2 | 4 10 | (-) 619 | -0.013562 |
| 7 5 2 1 | 3 4 1 2 | 5 10 | (-) 620 | 0.008754 |
| 6 5 3 1 | 3 6 1 1 | 8 6 | (-) 587 | 0.008621 |
| 6 5 3 1 | 3 4 1 2 | 8 10 | (-) 623 | 0.004700 |
| 4 5 5 1 | 1 6 1 1 | 9 6 | (-) 588 | -0.005192 |
| 4 5 5 1 | 1 1 1 2 | 9 7 | (+) 597 | -0.007867 |
| 7 6 2 2 | 3 2 1 1 | 5 14 | (-) 656 | 0.008621 |
| 6 6 3 2 | 1 2 1 1 | 6 14 | (-) 657 | -0.005192 |
| 6 6 3 2 | 3 3 1 1 | 8 15 | (-) 668 | 0.008213 |
| 4 6 5 2 | 1 3 1 1 | 9 15 | (-) 669 | -0.007414 |
| 8 7 1 3 | 1 3 1 1 | 1 18 | (-) 688 | -0.008862 |
| 8 7 1 3 | 1 3 2 1 | 2 18 | (-) 689 | 0.005867 |
| 7 7 2 3 | 3 3 1 1 | 5 18 | (-) 692 | 0.004700 |
| 6 7 3 3 | 2 2 1 1 | 7 17 | (+) 685 | 0.007867 |
| 6 7 3 3 | 2 2 1 1 | 7 17 | (-) 685 | -0.013562 |
| 6 7 3 3 | 3 2 1 1 | 8 17 | (-) 686 | 0.008754 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9994
Printed all single excitations greater than 0.198974
Printed all double excitations greater than 0.004047
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 30.3695 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8293 %
Double Excitation Contribution (+/-): 0.1693 % / 1.0014 %
||T1||/||T2|| : 9.1878
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 | | 0.702955 |
| 3 2 | 1 1 | 3 | | -0.702955 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.010052 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.004506 |
| 3 2 1 1 | 1 1 2 1 | 3 1 | (-) 3 | -0.006005 |
| 3 2 1 1 | 2 1 2 1 | 4 1 | (-) 4 | 0.004665 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 14 | -0.004506 |
| 3 2 1 1 | 1 1 1 2 | 1 3 | (+) 27 | -0.007340 |
| 3 2 1 1 | 1 1 1 2 | 1 3 | (-) 27 | -0.006005 |
| 3 2 1 1 | 1 1 2 2 | 3 3 | (-) 29 | -0.005118 |
| 3 2 1 1 | 2 1 2 2 | 4 3 | (-) 30 | 0.005344 |
| 3 2 1 1 | 1 2 1 2 | 1 4 | (-) 40 | 0.004665 |
| 3 2 1 1 | 1 2 2 2 | 3 4 | (-) 42 | 0.005344 |
| 4 2 2 1 | 1 1 1 2 | 5 3 | (-) 31 | 0.006679 |
| 1 2 3 1 | 2 1 1 1 | 7 1 | (-) 7 | -0.008515 |
| 1 2 3 1 | 5 1 1 1 | 10 1 | (-) 10 | 0.008515 |
| 1 2 3 1 | 1 1 1 2 | 6 3 | (-) 32 | 0.007351 |
| 7 2 5 1 | 1 1 1 1 | 11 1 | (+) 11 | -0.007661 |
| 7 2 5 1 | 1 1 1 1 | 11 1 | (-) 11 | 0.013272 |
| 7 2 5 1 | 2 1 1 1 | 12 1 | (-) 12 | -0.007433 |
| 7 2 5 1 | 1 1 1 2 | 11 3 | (-) 37 | 0.020451 |
| 7 2 5 1 | 2 1 1 2 | 12 3 | (-) 38 | -0.007468 |
| 3 1 1 2 | 1 1 1 1 | 1 5 | (-) 53 | 0.008515 |
| 3 1 1 2 | 1 2 2 1 | 3 6 | (-) 68 | 0.006679 |
| 3 1 1 2 | 1 3 2 1 | 3 7 | (-) 81 | 0.007351 |
| 3 1 1 2 | 1 4 1 1 | 1 8 | (-) 92 | 0.008515 |
| 4 1 2 2 | 1 3 1 1 | 5 7 | (+) 83 | 0.005164 |
| 4 1 2 2 | 1 3 1 1 | 5 7 | (-) 83 | -0.005966 |
| 1 1 3 2 | 1 1 1 1 | 6 5 | (-) 58 | -0.004756 |
| 1 1 3 2 | 1 2 1 1 | 6 6 | (-) 71 | -0.005966 |
| 1 1 3 2 | 1 3 1 1 | 6 7 | (-) 84 | -0.006501 |
| 1 1 3 2 | 2 3 1 1 | 7 7 | (-) 85 | 0.004756 |
| 1 1 3 2 | 5 3 1 1 | 10 7 | (-) 88 | -0.004756 |
| 1 1 3 2 | 1 4 1 1 | 6 8 | (-) 97 | -0.004756 |
| 7 1 5 2 | 1 2 1 1 | 11 6 | (+) 76 | 0.008700 |
| 7 1 5 2 | 1 3 1 1 | 11 7 | (+) 89 | 0.012852 |
| 7 1 5 2 | 1 3 1 1 | 11 7 | (-) 89 | -0.019161 |
| 3 6 1 5 | 1 1 1 1 | 1 11 | (+) 131 | 0.007661 |
| 3 6 1 5 | 1 1 1 1 | 1 11 | (-) 131 | 0.013272 |
| 3 6 1 5 | 1 1 2 1 | 3 11 | (-) 133 | 0.020451 |
| 3 6 1 5 | 1 2 1 1 | 1 12 | (-) 144 | -0.007433 |
| 3 6 1 5 | 1 2 2 1 | 3 12 | (-) 146 | -0.007468 |
| 4 6 2 5 | 1 1 1 1 | 5 11 | (+) 135 | -0.008700 |
| 1 6 3 5 | 1 1 1 1 | 6 11 | (+) 136 | -0.012852 |
| 1 6 3 5 | 1 1 1 1 | 6 11 | (-) 136 | -0.019161 |
| 7 6 5 5 | 1 1 1 1 | 11 11 | (-) 141 | -0.009319 |
| 4 1 1 1 | 1 2 1 2 | 1 7 | (-) 212 | -0.006978 |
| 4 1 1 1 | 1 3 2 2 | 2 8 | (-) 220 | 0.018926 |
| 4 1 1 1 | 1 4 1 2 | 1 9 | (-) 226 | -0.004959 |
| 4 1 1 1 | 1 4 2 2 | 2 9 | (-) 227 | -0.005484 |
| 3 1 2 1 | 2 2 1 1 | 4 2 | (-) 180 | 0.006978 |
| 3 1 2 1 | 1 5 1 1 | 3 5 | (-) 200 | 0.004476 |
| 3 1 2 1 | 2 2 1 2 | 4 7 | (+) 215 | -0.010432 |
| 3 1 2 1 | 2 2 1 2 | 4 7 | (-) 215 | 0.012773 |
| 3 1 2 1 | 1 3 1 2 | 3 8 | (-) 221 | -0.004531 |
| 3 1 2 1 | 2 3 1 2 | 4 8 | (-) 222 | 0.016318 |
| 2 1 3 1 | 2 2 1 1 | 6 2 | (-) 182 | -0.006978 |
| 2 1 3 1 | 1 5 1 1 | 5 5 | (-) 202 | -0.004476 |
| 2 1 3 1 | 2 1 1 2 | 6 6 | (+) 210 | 0.005730 |
| 2 1 3 1 | 1 2 1 2 | 5 7 | (-) 216 | -0.011857 |
| 2 1 3 1 | 2 2 1 2 | 6 7 | (-) 217 | -0.004476 |
| 2 1 3 1 | 2 3 1 2 | 6 8 | (+) 224 | -0.009109 |
| 2 1 3 1 | 2 3 1 2 | 6 8 | (-) 224 | 0.016103 |
| 8 1 5 1 | 1 1 1 2 | 7 6 | (-) 211 | -0.005726 |
| 8 1 5 1 | 1 3 1 2 | 7 8 | (+) 225 | 0.004522 |
| 8 1 5 1 | 1 3 1 2 | 7 8 | (-) 225 | -0.007027 |
| 3 2 2 2 | 2 2 1 1 | 4 12 | (+) 250 | -0.005730 |
| 2 2 3 2 | 1 2 1 1 | 5 12 | (-) 251 | 0.005726 |
| 2 2 3 2 | 2 2 1 1 | 6 12 | (-) 252 | -0.006978 |
| 4 3 1 3 | 1 1 2 1 | 2 13 | (+) 255 | 0.010432 |
| 4 3 1 3 | 1 1 2 1 | 2 13 | (-) 255 | -0.012773 |
| 4 3 1 3 | 1 2 2 1 | 2 14 | (-) 262 | -0.018926 |
| 3 3 2 3 | 1 1 1 1 | 3 13 | (-) 256 | 0.011857 |
| 3 3 2 3 | 2 1 1 1 | 4 13 | (-) 257 | -0.004476 |
| 3 3 2 3 | 1 2 1 1 | 3 14 | (-) 263 | 0.004531 |
| 3 3 2 3 | 2 2 1 1 | 4 14 | (+) 264 | 0.009109 |
| 3 3 2 3 | 2 2 1 1 | 4 14 | (-) 264 | -0.016103 |
| 2 3 3 3 | 1 2 1 1 | 5 14 | (+) 265 | -0.004522 |
| 2 3 3 3 | 1 2 1 1 | 5 14 | (-) 265 | 0.007027 |
| 2 3 3 3 | 2 2 1 1 | 6 14 | (-) 266 | 0.004959 |
| 8 3 5 3 | 1 1 1 1 | 7 13 | (-) 260 | -0.016318 |
| 8 3 5 3 | 1 2 1 1 | 7 14 | (-) 267 | -0.005484 |
| 2 5 3 5 | 1 5 1 1 | 5 19 | (-) 300 | 0.005484 |
| 8 5 5 5 | 1 5 1 1 | 7 19 | (-) 302 | -0.005484 |
| 8 6 2 1 | 1 1 1 2 | 7 4 | (-) 361 | 0.007605 |
| 5 6 3 1 | 1 1 1 2 | 8 4 | (-) 362 | -0.006893 |
| 3 6 5 1 | 1 1 1 1 | 14 1 | (-) 323 | 0.005410 |
| 3 6 5 1 | 1 1 1 2 | 14 4 | (-) 368 | 0.020944 |
| 3 6 5 1 | 1 2 1 2 | 14 5 | (-) 383 | -0.008409 |
| 7 5 1 2 | 1 2 2 1 | 4 8 | (-) 418 | 0.007605 |
| 7 5 1 2 | 1 3 2 1 | 4 9 | (-) 433 | -0.006893 |
| 3 5 5 2 | 1 2 1 1 | 14 8 | (-) 428 | 0.004885 |
| 3 5 5 2 | 1 4 1 1 | 14 10 | (-) 458 | -0.004458 |
| 7 2 1 5 | 1 1 1 1 | 1 14 | (-) 505 | 0.005410 |
| 7 2 1 5 | 1 1 2 1 | 4 14 | (-) 508 | 0.020944 |
| 7 2 1 5 | 2 1 2 1 | 5 14 | (-) 509 | -0.008409 |
| 8 2 2 5 | 1 1 1 1 | 7 14 | (-) 511 | 0.004885 |
| 5 2 3 5 | 2 1 1 1 | 9 14 | (-) 513 | -0.004458 |
| 3 2 5 5 | 2 1 1 1 | 15 14 | (-) 519 | 0.006683 |
| 3 2 5 5 | 1 2 1 1 | 14 15 | (-) 533 | 0.006683 |
| 8 5 1 1 | 1 2 2 2 | 2 8 | (-) 599 | -0.008605 |
| 8 5 1 1 | 1 4 1 2 | 1 10 | (-) 616 | 0.008372 |
| 8 5 1 1 | 1 4 2 2 | 2 10 | (-) 617 | -0.005964 |
| 7 5 2 1 | 1 2 1 2 | 3 8 | (-) 600 | 0.006062 |
| 7 5 2 1 | 2 4 1 2 | 4 10 | (-) 619 | 0.015443 |
| 7 5 2 1 | 3 4 1 2 | 5 10 | (-) 620 | -0.011295 |
| 6 5 3 1 | 3 6 1 1 | 8 6 | (-) 587 | -0.008191 |
| 4 5 5 1 | 1 6 1 1 | 9 6 | (-) 588 | 0.004788 |
| 4 5 5 1 | 1 1 1 2 | 9 7 | (+) 597 | 0.009169 |
| 4 5 5 1 | 1 1 1 2 | 9 7 | (-) 597 | 0.007499 |
| 7 6 2 2 | 3 2 1 1 | 5 14 | (-) 656 | 0.008191 |
| 7 6 2 2 | 1 3 1 1 | 3 15 | (-) 663 | -0.007499 |
| 6 6 3 2 | 1 2 1 1 | 6 14 | (-) 657 | -0.004788 |
| 6 6 3 2 | 3 3 1 1 | 8 15 | (-) 668 | 0.008605 |
| 4 6 5 2 | 1 3 1 1 | 9 15 | (-) 669 | -0.006062 |
| 8 7 1 3 | 1 3 1 1 | 1 18 | (-) 688 | -0.008372 |
| 8 7 1 3 | 1 3 2 1 | 2 18 | (-) 689 | 0.005964 |
| 6 7 3 3 | 2 2 1 1 | 7 17 | (+) 685 | 0.009169 |
| 6 7 3 3 | 2 2 1 1 | 7 17 | (-) 685 | -0.015443 |
| 6 7 3 3 | 3 2 1 1 | 8 17 | (-) 686 | 0.011295 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9994
Printed all single excitations greater than 0.198826
Printed all double excitations greater than 0.004328
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= 1.116059
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.074092 29.227524
2 1.089549 29.648142
3 1.116088 30.370304
Converged root to diff. -0.000029 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -107.138958367756132
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 29.2275 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0595 %
Double Excitation Contribution (+/-): 0.7387 % / 99.2018 %
||T1||/||T2|| : 0.0244
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 | | -0.017235 |
| 3 2 | 1 1 | 3 | | 0.017235 |
+-----------------------------------------------------------------------------+
| 7 6 5 5 | 1 1 1 1 | 11 11 | (-) 141 | -0.621485 |
| 7 6 1 1 | 1 1 2 2 | 4 4 | (-) 358 | 0.733799 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9619
Printed all single excitations greater than 0.004880
Printed all double excitations greater than 0.199940
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 29.6481 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9773 %
Double Excitation Contribution (+/-): 0.1564 % / 0.8664 %
||T1||/||T2|| : 9.8376
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 | | 0.703422 |
| 3 2 | 1 1 | 3 | | 0.703422 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.004384 |
| 3 2 1 1 | 2 1 2 1 | 4 1 | (-) 4 | -0.004570 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 14 | -0.004384 |
| 3 2 1 1 | 2 1 2 2 | 4 3 | (-) 30 | -0.005167 |
| 3 2 1 1 | 1 2 1 2 | 1 4 | (-) 40 | 0.004570 |
| 3 2 1 1 | 1 2 2 2 | 3 4 | (-) 42 | 0.005167 |
| 4 2 2 1 | 1 1 1 2 | 5 3 | (-) 31 | -0.006354 |
| 1 2 3 1 | 2 1 1 1 | 7 1 | (-) 7 | 0.008236 |
| 1 2 3 1 | 5 1 1 1 | 10 1 | (+) 10 | 0.005577 |
| 1 2 3 1 | 5 1 1 1 | 10 1 | (-) 10 | -0.010916 |
| 1 2 3 1 | 1 1 1 2 | 6 3 | (-) 32 | -0.006938 |
| 1 2 3 1 | 5 1 1 2 | 10 3 | (-) 36 | -0.004805 |
| 7 2 5 1 | 1 1 1 1 | 11 1 | (+) 11 | 0.006643 |
| 7 2 5 1 | 1 1 1 1 | 11 1 | (-) 11 | -0.011899 |
| 7 2 5 1 | 2 1 1 1 | 12 1 | (-) 12 | 0.007182 |
| 7 2 5 1 | 1 1 1 2 | 11 3 | (-) 37 | -0.019173 |
| 7 2 5 1 | 2 1 1 2 | 12 3 | (-) 38 | 0.007358 |
| 3 1 1 2 | 1 1 1 1 | 1 5 | (+) 53 | 0.005577 |
| 3 1 1 2 | 1 1 1 1 | 1 5 | (-) 53 | 0.010916 |
| 3 1 1 2 | 1 1 2 1 | 3 5 | (-) 55 | 0.004805 |
| 3 1 1 2 | 1 2 2 1 | 3 6 | (-) 68 | 0.006354 |
| 3 1 1 2 | 1 3 2 1 | 3 7 | (-) 81 | 0.006938 |
| 3 1 1 2 | 1 4 1 1 | 1 8 | (-) 92 | 0.008236 |
| 1 1 3 2 | 1 1 1 1 | 6 5 | (-) 58 | 0.004191 |
| 1 1 3 2 | 2 3 1 1 | 7 7 | (-) 85 | 0.007262 |
| 1 1 3 2 | 5 3 1 1 | 10 7 | (-) 88 | -0.004191 |
| 1 1 3 2 | 1 4 1 1 | 6 8 | (+) 97 | 0.008563 |
| 1 1 3 2 | 1 4 1 1 | 6 8 | (-) 97 | 0.007262 |
| 7 1 5 2 | 1 2 1 1 | 11 6 | (+) 76 | 0.008165 |
| 7 1 5 2 | 1 3 1 1 | 11 7 | (+) 89 | 0.011212 |
| 7 1 5 2 | 1 3 1 1 | 11 7 | (-) 89 | -0.017776 |
| 3 6 1 5 | 1 1 1 1 | 1 11 | (+) 131 | 0.006643 |
| 3 6 1 5 | 1 1 1 1 | 1 11 | (-) 131 | 0.011899 |
| 3 6 1 5 | 1 1 2 1 | 3 11 | (-) 133 | 0.019173 |
| 3 6 1 5 | 1 2 1 1 | 1 12 | (-) 144 | -0.007182 |
| 3 6 1 5 | 1 2 2 1 | 3 12 | (-) 146 | -0.007358 |
| 4 6 2 5 | 1 1 1 1 | 5 11 | (+) 135 | 0.008165 |
| 1 6 3 5 | 1 1 1 1 | 6 11 | (+) 136 | 0.011212 |
| 1 6 3 5 | 1 1 1 1 | 6 11 | (-) 136 | 0.017776 |
| 4 1 1 1 | 1 2 1 2 | 1 7 | (-) 212 | 0.006932 |
| 4 1 1 1 | 1 3 2 2 | 2 8 | (-) 220 | -0.016367 |
| 4 1 1 1 | 1 4 1 2 | 1 9 | (-) 226 | 0.004870 |
| 4 1 1 1 | 1 4 2 2 | 2 9 | (-) 227 | 0.005385 |
| 3 1 2 1 | 2 2 1 2 | 4 7 | (+) 215 | 0.010683 |
| 3 1 2 1 | 2 2 1 2 | 4 7 | (-) 215 | -0.012852 |
| 3 1 2 1 | 1 3 1 2 | 3 8 | (-) 221 | 0.004493 |
| 3 1 2 1 | 2 3 1 2 | 4 8 | (-) 222 | -0.014771 |
| 2 1 3 1 | 2 1 1 2 | 6 6 | (+) 210 | -0.005588 |
| 2 1 3 1 | 1 2 1 2 | 5 7 | (-) 216 | 0.011930 |
| 2 1 3 1 | 2 2 1 2 | 6 7 | (-) 217 | 0.004395 |
| 2 1 3 1 | 2 3 1 2 | 6 8 | (+) 224 | 0.009421 |
| 2 1 3 1 | 2 3 1 2 | 6 8 | (-) 224 | -0.016085 |
| 8 1 5 1 | 1 1 1 2 | 7 6 | (-) 211 | 0.005323 |
| 8 1 5 1 | 1 3 1 2 | 7 8 | (+) 225 | -0.004676 |
| 8 1 5 1 | 1 3 1 2 | 7 8 | (-) 225 | 0.007144 |
| 3 2 2 2 | 2 2 1 1 | 4 12 | (+) 250 | -0.005588 |
| 2 2 3 2 | 1 2 1 1 | 5 12 | (-) 251 | 0.005323 |
| 2 2 3 2 | 2 2 1 1 | 6 12 | (-) 252 | -0.006932 |
| 4 3 1 3 | 1 1 2 1 | 2 13 | (+) 255 | 0.010683 |
| 4 3 1 3 | 1 1 2 1 | 2 13 | (-) 255 | -0.012852 |
| 4 3 1 3 | 1 2 2 1 | 2 14 | (-) 262 | -0.016367 |
| 3 3 2 3 | 1 1 1 1 | 3 13 | (-) 256 | 0.011930 |
| 3 3 2 3 | 2 1 1 1 | 4 13 | (-) 257 | -0.004395 |
| 3 3 2 3 | 1 2 1 1 | 3 14 | (-) 263 | 0.004493 |
| 3 3 2 3 | 2 2 1 1 | 4 14 | (+) 264 | 0.009421 |
| 3 3 2 3 | 2 2 1 1 | 4 14 | (-) 264 | -0.016085 |
| 2 3 3 3 | 1 2 1 1 | 5 14 | (+) 265 | -0.004676 |
| 2 3 3 3 | 1 2 1 1 | 5 14 | (-) 265 | 0.007144 |
| 2 3 3 3 | 2 2 1 1 | 6 14 | (-) 266 | 0.004870 |
| 8 3 5 3 | 1 1 1 1 | 7 13 | (-) 260 | -0.014771 |
| 8 3 5 3 | 1 2 1 1 | 7 14 | (-) 267 | -0.005385 |
| 8 6 2 1 | 1 1 1 2 | 7 4 | (-) 361 | -0.007274 |
| 5 6 3 1 | 1 1 1 2 | 8 4 | (-) 362 | 0.006531 |
| 3 6 5 1 | 1 1 1 1 | 14 1 | (-) 323 | 0.005653 |
| 3 6 5 1 | 1 2 1 1 | 14 2 | (-) 338 | -0.004135 |
| 3 6 5 1 | 1 1 1 2 | 14 4 | (-) 368 | 0.020056 |
| 3 6 5 1 | 1 2 1 2 | 14 5 | (-) 383 | -0.008280 |
| 7 5 1 2 | 1 2 2 1 | 4 8 | (-) 418 | 0.007274 |
| 7 5 1 2 | 1 3 2 1 | 4 9 | (-) 433 | -0.006531 |
| 3 5 5 2 | 1 1 1 1 | 14 7 | (-) 413 | 0.004559 |
| 3 5 5 2 | 1 2 1 1 | 14 8 | (-) 428 | 0.004755 |
| 3 5 5 2 | 1 4 1 1 | 14 10 | (-) 458 | -0.004353 |
| 7 2 1 5 | 1 1 1 1 | 1 14 | (-) 505 | -0.005653 |
| 7 2 1 5 | 2 1 1 1 | 2 14 | (-) 506 | 0.004135 |
| 7 2 1 5 | 1 1 2 1 | 4 14 | (-) 508 | -0.020056 |
| 7 2 1 5 | 2 1 2 1 | 5 14 | (-) 509 | 0.008280 |
| 8 2 2 5 | 1 1 1 1 | 7 14 | (-) 511 | -0.004755 |
| 5 2 3 5 | 2 1 1 1 | 9 14 | (-) 513 | 0.004353 |
| 5 2 3 5 | 6 1 1 1 | 13 14 | (-) 517 | -0.004559 |
| 3 2 5 5 | 2 1 1 1 | 15 14 | (-) 519 | -0.006436 |
| 3 2 5 5 | 1 2 1 1 | 14 15 | (-) 533 | 0.006436 |
| 8 5 1 1 | 1 2 2 2 | 2 8 | (-) 599 | 0.008211 |
| 8 5 1 1 | 1 4 1 2 | 1 10 | (-) 616 | -0.008854 |
| 8 5 1 1 | 1 4 2 2 | 2 10 | (-) 617 | 0.005868 |
| 7 5 2 1 | 1 2 1 2 | 3 8 | (-) 600 | -0.007409 |
| 7 5 2 1 | 2 4 1 2 | 4 10 | (-) 619 | -0.013558 |
| 7 5 2 1 | 3 4 1 2 | 5 10 | (-) 620 | 0.008754 |
| 6 5 3 1 | 3 6 1 1 | 8 6 | (-) 587 | 0.008617 |
| 6 5 3 1 | 3 4 1 2 | 8 10 | (-) 623 | 0.004696 |
| 4 5 5 1 | 1 6 1 1 | 9 6 | (-) 588 | -0.005190 |
| 4 5 5 1 | 1 1 1 2 | 9 7 | (+) 597 | -0.007863 |
| 7 6 2 2 | 3 2 1 1 | 5 14 | (-) 656 | 0.008617 |
| 6 6 3 2 | 1 2 1 1 | 6 14 | (-) 657 | -0.005190 |
| 6 6 3 2 | 3 3 1 1 | 8 15 | (-) 668 | 0.008211 |
| 4 6 5 2 | 1 3 1 1 | 9 15 | (-) 669 | -0.007409 |
| 8 7 1 3 | 1 3 1 1 | 1 18 | (-) 688 | -0.008854 |
| 8 7 1 3 | 1 3 2 1 | 2 18 | (-) 689 | 0.005868 |
| 7 7 2 3 | 3 3 1 1 | 5 18 | (-) 692 | 0.004696 |
| 6 7 3 3 | 2 2 1 1 | 7 17 | (+) 685 | 0.007863 |
| 6 7 3 3 | 2 2 1 1 | 7 17 | (-) 685 | -0.013558 |
| 6 7 3 3 | 3 2 1 1 | 8 17 | (-) 686 | 0.008754 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9994
Printed all single excitations greater than 0.198975
Printed all double excitations greater than 0.004045
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 30.3703 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8307 %
Double Excitation Contribution (+/-): 0.1691 % / 1.0002 %
||T1||/||T2|| : 9.1935
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 | | 0.702960 |
| 3 2 | 1 1 | 3 | | -0.702960 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.010050 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.004503 |
| 3 2 1 1 | 1 1 2 1 | 3 1 | (-) 3 | -0.005999 |
| 3 2 1 1 | 2 1 2 1 | 4 1 | (-) 4 | 0.004664 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 14 | -0.004503 |
| 3 2 1 1 | 1 1 1 2 | 1 3 | (+) 27 | -0.007334 |
| 3 2 1 1 | 1 1 1 2 | 1 3 | (-) 27 | -0.005999 |
| 3 2 1 1 | 1 1 2 2 | 3 3 | (-) 29 | -0.005114 |
| 3 2 1 1 | 2 1 2 2 | 4 3 | (-) 30 | 0.005346 |
| 3 2 1 1 | 1 2 1 2 | 1 4 | (-) 40 | 0.004664 |
| 3 2 1 1 | 1 2 2 2 | 3 4 | (-) 42 | 0.005346 |
| 4 2 2 1 | 1 1 1 2 | 5 3 | (-) 31 | 0.006676 |
| 1 2 3 1 | 2 1 1 1 | 7 1 | (-) 7 | -0.008514 |
| 1 2 3 1 | 5 1 1 1 | 10 1 | (-) 10 | 0.008514 |
| 1 2 3 1 | 1 1 1 2 | 6 3 | (-) 32 | 0.007346 |
| 7 2 5 1 | 1 1 1 1 | 11 1 | (+) 11 | -0.007658 |
| 7 2 5 1 | 1 1 1 1 | 11 1 | (-) 11 | 0.013266 |
| 7 2 5 1 | 2 1 1 1 | 12 1 | (-) 12 | -0.007431 |
| 7 2 5 1 | 1 1 1 2 | 11 3 | (-) 37 | 0.020429 |
| 7 2 5 1 | 2 1 1 2 | 12 3 | (-) 38 | -0.007461 |
| 3 1 1 2 | 1 1 1 1 | 1 5 | (-) 53 | 0.008514 |
| 3 1 1 2 | 1 2 2 1 | 3 6 | (-) 68 | 0.006676 |
| 3 1 1 2 | 1 3 2 1 | 3 7 | (-) 81 | 0.007346 |
| 3 1 1 2 | 1 4 1 1 | 1 8 | (-) 92 | 0.008514 |
| 4 1 2 2 | 1 3 1 1 | 5 7 | (+) 83 | 0.005158 |
| 4 1 2 2 | 1 3 1 1 | 5 7 | (-) 83 | -0.005958 |
| 1 1 3 2 | 1 1 1 1 | 6 5 | (-) 58 | -0.004755 |
| 1 1 3 2 | 1 2 1 1 | 6 6 | (-) 71 | -0.005958 |
| 1 1 3 2 | 1 3 1 1 | 6 7 | (-) 84 | -0.006495 |
| 1 1 3 2 | 2 3 1 1 | 7 7 | (-) 85 | 0.004755 |
| 1 1 3 2 | 5 3 1 1 | 10 7 | (-) 88 | -0.004755 |
| 1 1 3 2 | 1 4 1 1 | 6 8 | (-) 97 | -0.004755 |
| 7 1 5 2 | 1 2 1 1 | 11 6 | (+) 76 | 0.008693 |
| 7 1 5 2 | 1 3 1 1 | 11 7 | (+) 89 | 0.012844 |
| 7 1 5 2 | 1 3 1 1 | 11 7 | (-) 89 | -0.019150 |
| 3 6 1 5 | 1 1 1 1 | 1 11 | (+) 131 | 0.007658 |
| 3 6 1 5 | 1 1 1 1 | 1 11 | (-) 131 | 0.013266 |
| 3 6 1 5 | 1 1 2 1 | 3 11 | (-) 133 | 0.020429 |
| 3 6 1 5 | 1 2 1 1 | 1 12 | (-) 144 | -0.007431 |
| 3 6 1 5 | 1 2 2 1 | 3 12 | (-) 146 | -0.007461 |
| 4 6 2 5 | 1 1 1 1 | 5 11 | (+) 135 | -0.008693 |
| 1 6 3 5 | 1 1 1 1 | 6 11 | (+) 136 | -0.012844 |
| 1 6 3 5 | 1 1 1 1 | 6 11 | (-) 136 | -0.019150 |
| 7 6 5 5 | 1 1 1 1 | 11 11 | (-) 141 | -0.009351 |
| 4 1 1 1 | 1 2 1 2 | 1 7 | (-) 212 | -0.006976 |
| 4 1 1 1 | 1 3 2 2 | 2 8 | (-) 220 | 0.018911 |
| 4 1 1 1 | 1 4 1 2 | 1 9 | (-) 226 | -0.004959 |
| 4 1 1 1 | 1 4 2 2 | 2 9 | (-) 227 | -0.005483 |
| 3 1 2 1 | 2 2 1 1 | 4 2 | (-) 180 | 0.006976 |
| 3 1 2 1 | 1 5 1 1 | 3 5 | (-) 200 | 0.004474 |
| 3 1 2 1 | 2 2 1 2 | 4 7 | (+) 215 | -0.010422 |
| 3 1 2 1 | 2 2 1 2 | 4 7 | (-) 215 | 0.012764 |
| 3 1 2 1 | 1 3 1 2 | 3 8 | (-) 221 | -0.004530 |
| 3 1 2 1 | 2 3 1 2 | 4 8 | (-) 222 | 0.016304 |
| 2 1 3 1 | 2 2 1 1 | 6 2 | (-) 182 | -0.006976 |
| 2 1 3 1 | 1 5 1 1 | 5 5 | (-) 202 | -0.004474 |
| 2 1 3 1 | 2 1 1 2 | 6 6 | (+) 210 | 0.005726 |
| 2 1 3 1 | 1 2 1 2 | 5 7 | (-) 216 | -0.011849 |
| 2 1 3 1 | 2 2 1 2 | 6 7 | (-) 217 | -0.004474 |
| 2 1 3 1 | 2 3 1 2 | 6 8 | (+) 224 | -0.009100 |
| 2 1 3 1 | 2 3 1 2 | 6 8 | (-) 224 | 0.016093 |
| 8 1 5 1 | 1 1 1 2 | 7 6 | (-) 211 | -0.005726 |
| 8 1 5 1 | 1 3 1 2 | 7 8 | (+) 225 | 0.004520 |
| 8 1 5 1 | 1 3 1 2 | 7 8 | (-) 225 | -0.007026 |
| 3 2 2 2 | 2 2 1 1 | 4 12 | (+) 250 | -0.005726 |
| 2 2 3 2 | 1 2 1 1 | 5 12 | (-) 251 | 0.005726 |
| 2 2 3 2 | 2 2 1 1 | 6 12 | (-) 252 | -0.006976 |
| 4 3 1 3 | 1 1 2 1 | 2 13 | (+) 255 | 0.010422 |
| 4 3 1 3 | 1 1 2 1 | 2 13 | (-) 255 | -0.012764 |
| 4 3 1 3 | 1 2 2 1 | 2 14 | (-) 262 | -0.018911 |
| 3 3 2 3 | 1 1 1 1 | 3 13 | (-) 256 | 0.011849 |
| 3 3 2 3 | 2 1 1 1 | 4 13 | (-) 257 | -0.004474 |
| 3 3 2 3 | 1 2 1 1 | 3 14 | (-) 263 | 0.004530 |
| 3 3 2 3 | 2 2 1 1 | 4 14 | (+) 264 | 0.009100 |
| 3 3 2 3 | 2 2 1 1 | 4 14 | (-) 264 | -0.016093 |
| 2 3 3 3 | 1 2 1 1 | 5 14 | (+) 265 | -0.004520 |
| 2 3 3 3 | 1 2 1 1 | 5 14 | (-) 265 | 0.007026 |
| 2 3 3 3 | 2 2 1 1 | 6 14 | (-) 266 | 0.004959 |
| 8 3 5 3 | 1 1 1 1 | 7 13 | (-) 260 | -0.016304 |
| 8 3 5 3 | 1 2 1 1 | 7 14 | (-) 267 | -0.005483 |
| 2 5 3 5 | 1 5 1 1 | 5 19 | (-) 300 | 0.005483 |
| 8 5 5 5 | 1 5 1 1 | 7 19 | (-) 302 | -0.005483 |
| 8 6 2 1 | 1 1 1 2 | 7 4 | (-) 361 | 0.007594 |
| 5 6 3 1 | 1 1 1 2 | 8 4 | (-) 362 | -0.006893 |
| 3 6 5 1 | 1 1 1 1 | 14 1 | (-) 323 | 0.005407 |
| 3 6 5 1 | 1 1 1 2 | 14 4 | (-) 368 | 0.020912 |
| 3 6 5 1 | 1 2 1 2 | 14 5 | (-) 383 | -0.008400 |
| 7 5 1 2 | 1 2 2 1 | 4 8 | (-) 418 | 0.007594 |
| 7 5 1 2 | 1 3 2 1 | 4 9 | (-) 433 | -0.006893 |
| 3 5 5 2 | 1 2 1 1 | 14 8 | (-) 428 | 0.004882 |
| 3 5 5 2 | 1 4 1 1 | 14 10 | (-) 458 | -0.004458 |
| 7 2 1 5 | 1 1 1 1 | 1 14 | (-) 505 | 0.005407 |
| 7 2 1 5 | 1 1 2 1 | 4 14 | (-) 508 | 0.020912 |
| 7 2 1 5 | 2 1 2 1 | 5 14 | (-) 509 | -0.008400 |
| 8 2 2 5 | 1 1 1 1 | 7 14 | (-) 511 | 0.004882 |
| 5 2 3 5 | 2 1 1 1 | 9 14 | (-) 513 | -0.004458 |
| 3 2 5 5 | 2 1 1 1 | 15 14 | (-) 519 | 0.006685 |
| 3 2 5 5 | 1 2 1 1 | 14 15 | (-) 533 | 0.006685 |
| 8 5 1 1 | 1 2 2 2 | 2 8 | (-) 599 | -0.008598 |
| 8 5 1 1 | 1 4 1 2 | 1 10 | (-) 616 | 0.008366 |
| 8 5 1 1 | 1 4 2 2 | 2 10 | (-) 617 | -0.005963 |
| 7 5 2 1 | 1 2 1 2 | 3 8 | (-) 600 | 0.006060 |
| 7 5 2 1 | 2 4 1 2 | 4 10 | (-) 619 | 0.015435 |
| 7 5 2 1 | 3 4 1 2 | 5 10 | (-) 620 | -0.011293 |
| 6 5 3 1 | 3 6 1 1 | 8 6 | (-) 587 | -0.008180 |
| 4 5 5 1 | 1 6 1 1 | 9 6 | (-) 588 | 0.004787 |
| 4 5 5 1 | 1 1 1 2 | 9 7 | (+) 597 | 0.009163 |
| 4 5 5 1 | 1 1 1 2 | 9 7 | (-) 597 | 0.007496 |
| 7 6 2 2 | 3 2 1 1 | 5 14 | (-) 656 | 0.008180 |
| 7 6 2 2 | 1 3 1 1 | 3 15 | (-) 663 | -0.007496 |
| 6 6 3 2 | 1 2 1 1 | 6 14 | (-) 657 | -0.004787 |
| 6 6 3 2 | 3 3 1 1 | 8 15 | (-) 668 | 0.008598 |
| 4 6 5 2 | 1 3 1 1 | 9 15 | (-) 669 | -0.006060 |
| 8 7 1 3 | 1 3 1 1 | 1 18 | (-) 688 | -0.008366 |
| 8 7 1 3 | 1 3 2 1 | 2 18 | (-) 689 | 0.005963 |
| 6 7 3 3 | 2 2 1 1 | 7 17 | (+) 685 | 0.009163 |
| 6 7 3 3 | 2 2 1 1 | 7 17 | (-) 685 | -0.015435 |
| 6 7 3 3 | 3 2 1 1 | 8 17 | (-) 686 | 0.011293 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9994
Printed all single excitations greater than 0.198827
Printed all double excitations greater than 0.004325
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= 1.089549
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.074618 29.241855
2 1.089552 29.648216
Converged root to diff. -0.000003 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -107.165494630316203
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 29.2419 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0599 %
Double Excitation Contribution (+/-): 0.7394 % / 99.2007 %
||T1||/||T2|| : 0.0245
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 | | -0.017290 |
| 3 2 | 1 1 | 3 | | 0.017290 |
+-----------------------------------------------------------------------------+
| 7 6 5 5 | 1 1 1 1 | 11 11 | (-) 141 | -0.621739 |
| 7 6 1 1 | 1 1 2 2 | 4 4 | (-) 358 | 0.733534 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9619
Printed all single excitations greater than 0.004895
Printed all double excitations greater than 0.199940
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 29.6482 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9773 %
Double Excitation Contribution (+/-): 0.1564 % / 0.8664 %
||T1||/||T2|| : 9.8376
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 | | 0.703422 |
| 3 2 | 1 1 | 3 | | 0.703422 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.004384 |
| 3 2 1 1 | 2 1 2 1 | 4 1 | (-) 4 | -0.004570 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 14 | -0.004384 |
| 3 2 1 1 | 2 1 2 2 | 4 3 | (-) 30 | -0.005167 |
| 3 2 1 1 | 1 2 1 2 | 1 4 | (-) 40 | 0.004570 |
| 3 2 1 1 | 1 2 2 2 | 3 4 | (-) 42 | 0.005167 |
| 4 2 2 1 | 1 1 1 2 | 5 3 | (-) 31 | -0.006354 |
| 1 2 3 1 | 2 1 1 1 | 7 1 | (-) 7 | 0.008236 |
| 1 2 3 1 | 5 1 1 1 | 10 1 | (+) 10 | 0.005577 |
| 1 2 3 1 | 5 1 1 1 | 10 1 | (-) 10 | -0.010916 |
| 1 2 3 1 | 1 1 1 2 | 6 3 | (-) 32 | -0.006938 |
| 1 2 3 1 | 5 1 1 2 | 10 3 | (-) 36 | -0.004805 |
| 7 2 5 1 | 1 1 1 1 | 11 1 | (+) 11 | 0.006643 |
| 7 2 5 1 | 1 1 1 1 | 11 1 | (-) 11 | -0.011899 |
| 7 2 5 1 | 2 1 1 1 | 12 1 | (-) 12 | 0.007182 |
| 7 2 5 1 | 1 1 1 2 | 11 3 | (-) 37 | -0.019173 |
| 7 2 5 1 | 2 1 1 2 | 12 3 | (-) 38 | 0.007358 |
| 3 1 1 2 | 1 1 1 1 | 1 5 | (+) 53 | 0.005577 |
| 3 1 1 2 | 1 1 1 1 | 1 5 | (-) 53 | 0.010916 |
| 3 1 1 2 | 1 1 2 1 | 3 5 | (-) 55 | 0.004805 |
| 3 1 1 2 | 1 2 2 1 | 3 6 | (-) 68 | 0.006354 |
| 3 1 1 2 | 1 3 2 1 | 3 7 | (-) 81 | 0.006938 |
| 3 1 1 2 | 1 4 1 1 | 1 8 | (-) 92 | 0.008236 |
| 1 1 3 2 | 1 1 1 1 | 6 5 | (-) 58 | 0.004191 |
| 1 1 3 2 | 2 3 1 1 | 7 7 | (-) 85 | 0.007262 |
| 1 1 3 2 | 5 3 1 1 | 10 7 | (-) 88 | -0.004191 |
| 1 1 3 2 | 1 4 1 1 | 6 8 | (+) 97 | 0.008563 |
| 1 1 3 2 | 1 4 1 1 | 6 8 | (-) 97 | 0.007262 |
| 7 1 5 2 | 1 2 1 1 | 11 6 | (+) 76 | 0.008165 |
| 7 1 5 2 | 1 3 1 1 | 11 7 | (+) 89 | 0.011212 |
| 7 1 5 2 | 1 3 1 1 | 11 7 | (-) 89 | -0.017776 |
| 3 6 1 5 | 1 1 1 1 | 1 11 | (+) 131 | 0.006643 |
| 3 6 1 5 | 1 1 1 1 | 1 11 | (-) 131 | 0.011899 |
| 3 6 1 5 | 1 1 2 1 | 3 11 | (-) 133 | 0.019173 |
| 3 6 1 5 | 1 2 1 1 | 1 12 | (-) 144 | -0.007182 |
| 3 6 1 5 | 1 2 2 1 | 3 12 | (-) 146 | -0.007358 |
| 4 6 2 5 | 1 1 1 1 | 5 11 | (+) 135 | 0.008165 |
| 1 6 3 5 | 1 1 1 1 | 6 11 | (+) 136 | 0.011212 |
| 1 6 3 5 | 1 1 1 1 | 6 11 | (-) 136 | 0.017776 |
| 4 1 1 1 | 1 2 1 2 | 1 7 | (-) 212 | 0.006932 |
| 4 1 1 1 | 1 3 2 2 | 2 8 | (-) 220 | -0.016367 |
| 4 1 1 1 | 1 4 1 2 | 1 9 | (-) 226 | 0.004870 |
| 4 1 1 1 | 1 4 2 2 | 2 9 | (-) 227 | 0.005385 |
| 3 1 2 1 | 2 2 1 2 | 4 7 | (+) 215 | 0.010683 |
| 3 1 2 1 | 2 2 1 2 | 4 7 | (-) 215 | -0.012852 |
| 3 1 2 1 | 1 3 1 2 | 3 8 | (-) 221 | 0.004493 |
| 3 1 2 1 | 2 3 1 2 | 4 8 | (-) 222 | -0.014771 |
| 2 1 3 1 | 2 1 1 2 | 6 6 | (+) 210 | -0.005588 |
| 2 1 3 1 | 1 2 1 2 | 5 7 | (-) 216 | 0.011930 |
| 2 1 3 1 | 2 2 1 2 | 6 7 | (-) 217 | 0.004395 |
| 2 1 3 1 | 2 3 1 2 | 6 8 | (+) 224 | 0.009421 |
| 2 1 3 1 | 2 3 1 2 | 6 8 | (-) 224 | -0.016085 |
| 8 1 5 1 | 1 1 1 2 | 7 6 | (-) 211 | 0.005323 |
| 8 1 5 1 | 1 3 1 2 | 7 8 | (+) 225 | -0.004676 |
| 8 1 5 1 | 1 3 1 2 | 7 8 | (-) 225 | 0.007144 |
| 3 2 2 2 | 2 2 1 1 | 4 12 | (+) 250 | -0.005588 |
| 2 2 3 2 | 1 2 1 1 | 5 12 | (-) 251 | 0.005323 |
| 2 2 3 2 | 2 2 1 1 | 6 12 | (-) 252 | -0.006932 |
| 4 3 1 3 | 1 1 2 1 | 2 13 | (+) 255 | 0.010683 |
| 4 3 1 3 | 1 1 2 1 | 2 13 | (-) 255 | -0.012852 |
| 4 3 1 3 | 1 2 2 1 | 2 14 | (-) 262 | -0.016367 |
| 3 3 2 3 | 1 1 1 1 | 3 13 | (-) 256 | 0.011930 |
| 3 3 2 3 | 2 1 1 1 | 4 13 | (-) 257 | -0.004395 |
| 3 3 2 3 | 1 2 1 1 | 3 14 | (-) 263 | 0.004493 |
| 3 3 2 3 | 2 2 1 1 | 4 14 | (+) 264 | 0.009421 |
| 3 3 2 3 | 2 2 1 1 | 4 14 | (-) 264 | -0.016085 |
| 2 3 3 3 | 1 2 1 1 | 5 14 | (+) 265 | -0.004676 |
| 2 3 3 3 | 1 2 1 1 | 5 14 | (-) 265 | 0.007144 |
| 2 3 3 3 | 2 2 1 1 | 6 14 | (-) 266 | 0.004870 |
| 8 3 5 3 | 1 1 1 1 | 7 13 | (-) 260 | -0.014771 |
| 8 3 5 3 | 1 2 1 1 | 7 14 | (-) 267 | -0.005385 |
| 8 6 2 1 | 1 1 1 2 | 7 4 | (-) 361 | -0.007274 |
| 5 6 3 1 | 1 1 1 2 | 8 4 | (-) 362 | 0.006531 |
| 3 6 5 1 | 1 1 1 1 | 14 1 | (-) 323 | 0.005653 |
| 3 6 5 1 | 1 2 1 1 | 14 2 | (-) 338 | -0.004135 |
| 3 6 5 1 | 1 1 1 2 | 14 4 | (-) 368 | 0.020056 |
| 3 6 5 1 | 1 2 1 2 | 14 5 | (-) 383 | -0.008280 |
| 7 5 1 2 | 1 2 2 1 | 4 8 | (-) 418 | 0.007274 |
| 7 5 1 2 | 1 3 2 1 | 4 9 | (-) 433 | -0.006531 |
| 3 5 5 2 | 1 1 1 1 | 14 7 | (-) 413 | 0.004559 |
| 3 5 5 2 | 1 2 1 1 | 14 8 | (-) 428 | 0.004755 |
| 3 5 5 2 | 1 4 1 1 | 14 10 | (-) 458 | -0.004353 |
| 7 2 1 5 | 1 1 1 1 | 1 14 | (-) 505 | -0.005653 |
| 7 2 1 5 | 2 1 1 1 | 2 14 | (-) 506 | 0.004135 |
| 7 2 1 5 | 1 1 2 1 | 4 14 | (-) 508 | -0.020056 |
| 7 2 1 5 | 2 1 2 1 | 5 14 | (-) 509 | 0.008280 |
| 8 2 2 5 | 1 1 1 1 | 7 14 | (-) 511 | -0.004755 |
| 5 2 3 5 | 2 1 1 1 | 9 14 | (-) 513 | 0.004353 |
| 5 2 3 5 | 6 1 1 1 | 13 14 | (-) 517 | -0.004559 |
| 3 2 5 5 | 2 1 1 1 | 15 14 | (-) 519 | -0.006436 |
| 3 2 5 5 | 1 2 1 1 | 14 15 | (-) 533 | 0.006436 |
| 8 5 1 1 | 1 2 2 2 | 2 8 | (-) 599 | 0.008211 |
| 8 5 1 1 | 1 4 1 2 | 1 10 | (-) 616 | -0.008854 |
| 8 5 1 1 | 1 4 2 2 | 2 10 | (-) 617 | 0.005868 |
| 7 5 2 1 | 1 2 1 2 | 3 8 | (-) 600 | -0.007409 |
| 7 5 2 1 | 2 4 1 2 | 4 10 | (-) 619 | -0.013558 |
| 7 5 2 1 | 3 4 1 2 | 5 10 | (-) 620 | 0.008754 |
| 6 5 3 1 | 3 6 1 1 | 8 6 | (-) 587 | 0.008617 |
| 6 5 3 1 | 3 4 1 2 | 8 10 | (-) 623 | 0.004696 |
| 4 5 5 1 | 1 6 1 1 | 9 6 | (-) 588 | -0.005190 |
| 4 5 5 1 | 1 1 1 2 | 9 7 | (+) 597 | -0.007863 |
| 7 6 2 2 | 3 2 1 1 | 5 14 | (-) 656 | 0.008617 |
| 6 6 3 2 | 1 2 1 1 | 6 14 | (-) 657 | -0.005190 |
| 6 6 3 2 | 3 3 1 1 | 8 15 | (-) 668 | 0.008211 |
| 4 6 5 2 | 1 3 1 1 | 9 15 | (-) 669 | -0.007409 |
| 8 7 1 3 | 1 3 1 1 | 1 18 | (-) 688 | -0.008854 |
| 8 7 1 3 | 1 3 2 1 | 2 18 | (-) 689 | 0.005868 |
| 7 7 2 3 | 3 3 1 1 | 5 18 | (-) 692 | 0.004696 |
| 6 7 3 3 | 2 2 1 1 | 7 17 | (+) 685 | 0.007863 |
| 6 7 3 3 | 2 2 1 1 | 7 17 | (-) 685 | -0.013558 |
| 6 7 3 3 | 3 2 1 1 | 8 17 | (-) 686 | 0.008754 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9994
Printed all single excitations greater than 0.198975
Printed all double excitations greater than 0.004045
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.074618
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.074911 29.249822
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.074911
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.074905 29.249666
Converged root to diff. 0.000006 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -107.180141068153461
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 29.2497 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0600 %
Double Excitation Contribution (+/-): 0.7393 % / 99.2007 %
||T1||/||T2|| : 0.0245
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 | | -0.017305 |
| 3 2 | 1 1 | 3 | | 0.017305 |
+-----------------------------------------------------------------------------+
| 7 6 5 5 | 1 1 1 1 | 11 11 | (-) 141 | -0.621782 |
| 7 6 1 1 | 1 1 2 2 | 4 4 | (-) 358 | 0.733482 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9619
Printed all single excitations greater than 0.004900
Printed all double excitations greater than 0.199940
*******************************************************************************
--------------------------
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= 0.925066
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7759226679 21.1139298343
2 0.8629908001 23.4831742325
3 0.9214768599 25.0746608742
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -107.479123881395410
@@ 5 2 -107.392055749179590
@@ 5 3 -107.333569689469641
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.1139 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1993 %
Double Excitation Contribution : 3.8007 %
||T1||/||T2|| : 5.0310
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 | | 0.685841 |
| 7 3 | 1 1 | 16 | | -0.685841 |
+-----------------------------------------------------------------------------+
| 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | 0.079524 |
| 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | -0.079524 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9764
Printed all single excitations greater than 0.196163
Printed all double excitations greater than 0.038991
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.4832 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1585 %
Double Excitation Contribution : 4.8415 %
||T1||/||T2|| : 4.4334
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 | | 0.234142 |
| 5 1 | 1 2 | 7 | | 0.856404 |
| 6 2 | 1 1 | 13 | | -0.268394 |
| 7 3 | 1 1 | 16 | | -0.268394 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 5 1 2 2 | 11 6 | 126 | 0.071119 |
| 5 1 1 1 | 6 1 2 2 | 12 6 | 127 | -0.050382 |
| 1 1 5 1 | 2 1 1 2 | 20 6 | 135 | 0.082446 |
| 5 2 1 2 | 2 2 1 1 | 2 12 | 255 | 0.046828 |
| 7 3 3 3 | 1 2 1 1 | 16 14 | 315 | 0.046828 |
| 5 5 1 5 | 4 4 1 1 | 4 18 | 395 | -0.047984 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9764
Printed all single excitations greater than 0.195098
Printed all double excitations greater than 0.044007
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.0747 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4133 %
Double Excitation Contribution : 4.5867 %
||T1||/||T2|| : 4.5609
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 | | 0.330017 |
| 1 5 | 2 1 | 20 | | 0.314407 |
| 5 1 | 1 2 | 7 | | 0.302407 |
| 6 2 | 1 1 | 13 | | 0.568351 |
| 7 3 | 1 1 | 16 | | 0.568351 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 2 2 1 1 | 2 12 | 255 | 0.046940 |
| 7 2 3 2 | 1 1 1 1 | 16 11 | 246 | 0.044482 |
| 5 3 1 3 | 1 2 2 1 | 7 14 | 306 | 0.044482 |
| 7 3 3 3 | 1 2 1 1 | 16 14 | 315 | 0.046940 |
| 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | 0.057439 |
| 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | 0.057439 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9799
Printed all single excitations greater than 0.195359
Printed all double excitations greater than 0.042833
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= 0.921477
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.775926 21.114027
2 0.862990 23.483151
3 0.921479 25.074726
Converged root to diff. -0.000002 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 3 -107.333567313987530
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.1140 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1993 %
Double Excitation Contribution : 3.8007 %
||T1||/||T2|| : 5.0310
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 | | 0.685841 |
| 7 3 | 1 1 | 16 | | -0.685841 |
+-----------------------------------------------------------------------------+
| 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | 0.079524 |
| 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | -0.079524 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9764
Printed all single excitations greater than 0.196163
Printed all double excitations greater than 0.038991
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.4832 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1585 %
Double Excitation Contribution : 4.8415 %
||T1||/||T2|| : 4.4333
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 | | 0.234148 |
| 5 1 | 1 2 | 7 | | 0.856410 |
| 6 2 | 1 1 | 13 | | -0.268382 |
| 7 3 | 1 1 | 16 | | -0.268382 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 5 1 2 2 | 11 6 | 126 | 0.071120 |
| 5 1 1 1 | 6 1 2 2 | 12 6 | 127 | -0.050382 |
| 1 1 5 1 | 2 1 1 2 | 20 6 | 135 | 0.082447 |
| 5 2 1 2 | 2 2 1 1 | 2 12 | 255 | 0.046829 |
| 7 3 3 3 | 1 2 1 1 | 16 14 | 315 | 0.046829 |
| 5 5 1 5 | 4 4 1 1 | 4 18 | 395 | -0.047984 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9764
Printed all single excitations greater than 0.195098
Printed all double excitations greater than 0.044007
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.0747 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4133 %
Double Excitation Contribution : 4.5867 %
||T1||/||T2|| : 4.5609
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 | | 0.330013 |
| 1 5 | 2 1 | 20 | | 0.314409 |
| 5 1 | 1 2 | 7 | | 0.302395 |
| 6 2 | 1 1 | 13 | | 0.568355 |
| 7 3 | 1 1 | 16 | | 0.568355 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 2 2 1 1 | 2 12 | 255 | 0.046939 |
| 7 2 3 2 | 1 1 1 1 | 16 11 | 246 | 0.044482 |
| 5 3 1 3 | 1 2 2 1 | 7 14 | 306 | 0.044482 |
| 7 3 3 3 | 1 2 1 1 | 16 14 | 315 | 0.046939 |
| 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | 0.057440 |
| 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | 0.057440 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9799
Printed all single excitations greater than 0.195359
Printed all double excitations greater than 0.042833
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= 0.862990
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.775993 21.115853
2 0.863001 23.483456
Converged root to diff. -0.000011 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 2 -107.392045395058176
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.1159 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2109 %
Double Excitation Contribution : 3.7891 %
||T1||/||T2|| : 5.0390
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 | | 0.685882 |
| 7 3 | 1 1 | 16 | | -0.685882 |
+-----------------------------------------------------------------------------+
| 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | 0.079285 |
| 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | -0.079285 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9764
Printed all single excitations greater than 0.196174
Printed all double excitations greater than 0.038931
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.4835 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1710 %
Double Excitation Contribution : 4.8290 %
||T1||/||T2|| : 4.4394
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 | | 0.234097 |
| 5 1 | 1 2 | 7 | | 0.856515 |
| 6 2 | 1 1 | 13 | | -0.268362 |
| 7 3 | 1 1 | 16 | | -0.268362 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 5 1 2 2 | 11 6 | 126 | 0.071029 |
| 5 1 1 1 | 6 1 2 2 | 12 6 | 127 | -0.050323 |
| 1 1 5 1 | 2 1 1 2 | 20 6 | 135 | 0.082313 |
| 5 2 1 2 | 2 2 1 1 | 2 12 | 255 | 0.046731 |
| 7 3 3 3 | 1 2 1 1 | 16 14 | 315 | 0.046731 |
| 5 5 1 5 | 4 4 1 1 | 4 18 | 395 | -0.047959 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9765
Printed all single excitations greater than 0.195111
Printed all double excitations greater than 0.043950
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.775993
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.776089 21.118446
Converged root to diff. -0.000095 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 1 -107.478957922475402
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.1184 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2265 %
Double Excitation Contribution : 3.7735 %
||T1||/||T2|| : 5.0498
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 | | 0.685939 |
| 7 3 | 1 1 | 16 | | -0.685939 |
+-----------------------------------------------------------------------------+
| 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | 0.078953 |
| 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | -0.078953 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9765
Printed all single excitations greater than 0.196190
Printed all double excitations greater than 0.038851
*******************************************************************************
--------------------------
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= 0.805300
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6931884561 18.8626174100
2 0.7362244069 20.0336852019
3 0.8052867108 21.9129660866
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -107.561858093185165
@@ 5 2 -107.518822142390519
@@ 5 3 -107.449759838533083
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.8626 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4269 %
Double Excitation Contribution (+/-): 0.1447 % / 0.4283 %
||T1||/||T2|| : 13.1718
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 | | 0.680775 |
| 7 3 | 1 1 | 16 | | 0.680775 |
+-----------------------------------------------------------------------------+
| 7 1 3 1 | 1 1 1 2 | 16 6 | (-) 131 | -0.004906 |
| 7 1 3 1 | 3 1 1 2 | 18 6 | (-) 133 | -0.004906 |
| 5 2 1 2 | 5 1 2 1 | 11 11 | (+) 241 | -0.004540 |
| 5 2 1 2 | 2 2 1 1 | 2 12 | (-) 255 | -0.006770 |
| 5 2 1 2 | 3 2 1 1 | 3 12 | (-) 256 | 0.003375 |
| 5 2 1 2 | 4 2 1 1 | 4 12 | (-) 257 | 0.005101 |
| 6 2 2 2 | 1 1 1 1 | 13 11 | (+) 243 | 0.004834 |
| 6 2 2 2 | 2 1 1 1 | 14 11 | (+) 244 | -0.003151 |
| 6 2 2 2 | 1 2 1 1 | 13 12 | (+) 266 | 0.003401 |
| 6 2 2 2 | 1 2 1 1 | 13 12 | (-) 266 | -0.004862 |
| 6 2 2 2 | 2 2 1 1 | 14 12 | (+) 267 | -0.004776 |
| 6 2 2 2 | 2 2 1 1 | 14 12 | (-) 267 | 0.007848 |
| 7 2 3 2 | 1 1 1 1 | 16 11 | (+) 246 | 0.007175 |
| 7 2 3 2 | 1 1 1 1 | 16 11 | (-) 246 | -0.011244 |
| 1 2 5 2 | 1 1 1 1 | 19 11 | (+) 249 | 0.003353 |
| 1 2 5 2 | 1 1 1 1 | 19 11 | (-) 249 | -0.003903 |
| 1 2 5 2 | 3 1 1 1 | 21 11 | (-) 251 | -0.013950 |
| 1 2 5 2 | 5 1 1 1 | 23 11 | (-) 253 | -0.011030 |
| 1 2 5 2 | 1 2 1 1 | 19 12 | (-) 272 | 0.003572 |
| 1 2 5 2 | 3 2 1 1 | 21 12 | (-) 274 | 0.003120 |
| 1 2 5 2 | 4 2 1 1 | 22 12 | (-) 275 | -0.008362 |
| 1 2 5 2 | 5 2 1 1 | 23 12 | (-) 276 | 0.004916 |
| 5 3 1 3 | 2 2 1 1 | 2 14 | (+) 301 | -0.004540 |
| 5 3 1 3 | 4 2 1 1 | 4 14 | (+) 303 | -0.004834 |
| 5 3 1 3 | 5 2 1 1 | 5 14 | (+) 304 | -0.003151 |
| 5 3 1 3 | 1 2 2 1 | 7 14 | (+) 306 | 0.007175 |
| 5 3 1 3 | 1 2 2 1 | 7 14 | (-) 306 | -0.011244 |
| 5 3 1 3 | 4 2 2 1 | 10 14 | (+) 309 | 0.003353 |
| 5 3 1 3 | 4 2 2 1 | 10 14 | (-) 309 | -0.003903 |
| 5 3 1 3 | 6 2 2 1 | 12 14 | (+) 311 | 0.009222 |
| 5 3 1 3 | 6 2 2 1 | 12 14 | (-) 311 | -0.011030 |
| 6 3 2 3 | 1 2 1 1 | 13 14 | (+) 312 | -0.007963 |
| 6 3 2 3 | 2 2 1 1 | 14 14 | (-) 313 | -0.013950 |
| 7 3 3 3 | 1 2 1 1 | 16 14 | (-) 315 | -0.006770 |
| 7 3 3 3 | 2 2 1 1 | 17 14 | (-) 316 | 0.003375 |
| 7 3 3 3 | 3 2 1 1 | 18 14 | (-) 317 | 0.005101 |
| 5 5 1 5 | 4 1 1 1 | 4 15 | (+) 326 | 0.003401 |
| 5 5 1 5 | 4 1 1 1 | 4 15 | (-) 326 | -0.004862 |
| 5 5 1 5 | 5 1 1 1 | 5 15 | (+) 327 | -0.004776 |
| 5 5 1 5 | 5 1 1 1 | 5 15 | (-) 327 | 0.007848 |
| 5 5 1 5 | 3 1 2 1 | 9 15 | (+) 331 | 0.006617 |
| 5 5 1 5 | 4 1 2 1 | 10 15 | (+) 332 | 0.004697 |
| 5 5 1 5 | 4 1 2 1 | 10 15 | (-) 332 | 0.003120 |
| 5 5 1 5 | 6 1 2 1 | 12 15 | (-) 334 | 0.003572 |
| 5 5 1 5 | 6 2 1 1 | 6 16 | (+) 351 | 0.003079 |
| 5 5 1 5 | 3 3 1 1 | 3 17 | (-) 371 | -0.004174 |
| 5 5 1 5 | 5 3 1 1 | 5 17 | (-) 373 | -0.004174 |
| 5 5 1 5 | 1 4 1 1 | 1 18 | (-) 392 | 0.005012 |
| 5 5 1 5 | 2 4 1 1 | 2 18 | (-) 393 | 0.003737 |
| 5 5 1 5 | 3 4 1 1 | 3 18 | (-) 394 | 0.005012 |
| 6 5 2 5 | 1 1 1 1 | 13 15 | (-) 335 | -0.008362 |
| 6 5 2 5 | 2 1 1 1 | 14 15 | (-) 336 | 0.004916 |
| 1 5 5 5 | 5 3 1 1 | 23 17 | (-) 391 | 0.003737 |
| 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 461 | -0.004891 |
| 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 462 | 0.004387 |
| 6 2 1 1 | 3 1 1 1 | 3 1 | (-) 463 | 0.004439 |
| 6 2 1 1 | 1 1 2 1 | 4 1 | (-) 464 | -0.004277 |
| 6 2 1 1 | 2 2 2 1 | 5 2 | (-) 480 | -0.003672 |
| 6 2 1 1 | 1 2 1 2 | 1 4 | (-) 506 | 0.007675 |
| 6 2 1 1 | 1 2 2 2 | 4 4 | (-) 509 | -0.007675 |
| 6 2 1 1 | 3 2 2 2 | 6 4 | (-) 511 | 0.003466 |
| 5 2 2 1 | 1 1 1 1 | 7 1 | (-) 467 | 0.011362 |
| 5 2 2 1 | 4 1 1 1 | 10 1 | (-) 470 | -0.011362 |
| 5 2 2 1 | 5 1 1 1 | 11 1 | (-) 471 | -0.006780 |
| 5 2 2 1 | 6 1 1 1 | 12 1 | (-) 472 | 0.005822 |
| 5 2 2 1 | 2 2 1 1 | 8 2 | (-) 483 | 0.003672 |
| 5 2 2 1 | 4 1 1 2 | 10 3 | (+) 500 | 0.003265 |
| 5 2 2 1 | 5 1 1 2 | 11 3 | (+) 501 | -0.003094 |
| 8 2 3 1 | 1 1 1 2 | 13 3 | (-) 503 | -0.004043 |
| 2 2 5 1 | 1 1 1 2 | 14 3 | (-) 504 | -0.003556 |
| 6 1 1 2 | 3 1 1 1 | 3 5 | (-) 523 | -0.004358 |
| 6 1 1 2 | 1 3 2 1 | 4 7 | (-) 554 | -0.003156 |
| 6 1 1 2 | 2 3 2 1 | 5 7 | (+) 555 | -0.003143 |
| 6 1 1 2 | 3 4 1 1 | 3 8 | (+) 568 | 0.003633 |
| 5 1 2 2 | 4 4 1 1 | 10 8 | (+) 575 | 0.004269 |
| 5 1 2 2 | 4 4 1 1 | 10 8 | (-) 575 | -0.006435 |
| 5 1 2 2 | 2 5 1 1 | 8 9 | (-) 588 | -0.009453 |
| 5 1 2 2 | 3 5 1 1 | 9 9 | (-) 589 | 0.003433 |
| 8 1 3 2 | 1 3 1 1 | 13 7 | (+) 563 | 0.004532 |
| 2 1 5 2 | 1 2 1 1 | 14 6 | (+) 549 | -0.007926 |
| 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | 0.007539 |
| 2 1 5 2 | 2 2 1 1 | 15 6 | (+) 550 | -0.003061 |
| 2 1 5 2 | 2 2 1 1 | 15 6 | (-) 550 | -0.004632 |
| 6 6 1 5 | 2 2 1 1 | 2 12 | (-) 627 | 0.009453 |
| 6 6 1 5 | 3 2 1 1 | 3 12 | (-) 628 | -0.003433 |
| 5 6 2 5 | 2 3 1 1 | 8 13 | (+) 648 | -0.003514 |
| 8 6 3 5 | 1 1 1 1 | 13 11 | (+) 623 | 0.007333 |
| 8 6 3 5 | 1 3 1 1 | 13 13 | (-) 653 | 0.005345 |
| 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 656 | -0.004891 |
| 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 657 | 0.004387 |
| 7 3 1 1 | 3 1 1 1 | 3 1 | (-) 658 | 0.004439 |
| 7 3 1 1 | 1 1 2 1 | 4 1 | (-) 659 | -0.004277 |
| 7 3 1 1 | 2 1 2 1 | 5 1 | (-) 660 | -0.011362 |
| 7 3 1 1 | 3 2 1 1 | 3 2 | (-) 673 | 0.003672 |
| 7 3 1 1 | 3 2 2 1 | 6 2 | (-) 676 | 0.003672 |
| 7 3 1 1 | 2 2 1 2 | 2 4 | (-) 702 | -0.007675 |
| 7 3 1 1 | 3 2 2 2 | 6 4 | (-) 706 | 0.003466 |
| 5 3 3 1 | 1 1 1 1 | 8 1 | (-) 663 | -0.011362 |
| 5 3 3 1 | 4 1 1 1 | 11 1 | (-) 666 | -0.006780 |
| 5 3 3 1 | 5 1 1 1 | 12 1 | (-) 667 | 0.005822 |
| 5 3 3 1 | 3 1 1 2 | 10 3 | (+) 695 | 0.003265 |
| 5 3 3 1 | 4 1 1 2 | 11 3 | (+) 696 | -0.003094 |
| 5 3 3 1 | 6 1 1 2 | 13 3 | (-) 698 | -0.004043 |
| 3 3 5 1 | 1 1 1 2 | 14 3 | (-) 699 | -0.007675 |
| 3 3 5 1 | 2 1 1 2 | 15 3 | (-) 700 | -0.003556 |
| 7 4 1 2 | 3 1 1 1 | 3 5 | (-) 718 | -0.004358 |
| 7 1 1 3 | 2 3 1 1 | 2 8 | (-) 762 | -0.003156 |
| 7 1 1 3 | 3 3 1 1 | 3 8 | (+) 763 | -0.003143 |
| 7 1 1 3 | 1 4 1 1 | 1 9 | (+) 776 | 0.003633 |
| 7 1 1 3 | 3 5 2 1 | 6 10 | (-) 796 | 0.009453 |
| 8 1 2 3 | 1 5 1 1 | 7 10 | (-) 797 | -0.003433 |
| 5 1 3 3 | 5 2 1 1 | 12 7 | (+) 757 | -0.007926 |
| 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | 0.007539 |
| 5 1 3 3 | 6 2 1 1 | 13 7 | (+) 758 | -0.003061 |
| 5 1 3 3 | 6 2 1 1 | 13 7 | (-) 758 | -0.004632 |
| 5 1 3 3 | 4 3 1 1 | 11 8 | (+) 771 | 0.004532 |
| 5 1 3 3 | 1 4 1 1 | 8 9 | (+) 783 | 0.004269 |
| 5 1 3 3 | 1 4 1 1 | 8 9 | (-) 783 | -0.006435 |
| 3 1 5 3 | 1 1 1 1 | 14 6 | (-) 744 | 0.009453 |
| 3 1 5 3 | 2 1 1 1 | 15 6 | (-) 745 | -0.003433 |
| 3 1 5 3 | 2 4 1 1 | 15 9 | (+) 790 | -0.007333 |
| 5 7 3 5 | 2 3 1 1 | 9 13 | (+) 844 | -0.003514 |
| 5 7 3 5 | 6 3 1 1 | 13 13 | (-) 848 | 0.005345 |
| 6 4 3 1 | 1 1 1 2 | 6 2 | (+) 865 | -0.004834 |
| 4 3 5 2 | 1 2 1 1 | 9 4 | (+) 886 | -0.004834 |
| 8 2 1 3 | 1 1 2 1 | 2 5 | (+) 888 | -0.009222 |
| 8 2 1 3 | 1 2 1 1 | 1 6 | (+) 896 | -0.004697 |
| 7 2 2 3 | 1 1 1 1 | 3 5 | (+) 889 | 0.007963 |
| 6 2 3 3 | 2 2 1 1 | 7 6 | (+) 902 | -0.003079 |
| 4 2 5 3 | 1 1 1 1 | 9 5 | (+) 895 | -0.006617 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9653
Printed all single excitations greater than 0.199426
Printed all double excitations greater than 0.003028
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.0337 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3817 %
Double Excitation Contribution (+/-): 0.1224 % / 0.4959 %
||T1||/||T2|| : 12.6777
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 | | -0.690813 |
| 7 3 | 1 1 | 16 | | 0.690813 |
+-----------------------------------------------------------------------------+
| 6 1 2 1 | 1 2 1 2 | 13 7 | (-) 151 | -0.003179 |
| 6 1 2 1 | 3 2 1 2 | 15 7 | (-) 153 | 0.003179 |
| 7 1 3 1 | 1 1 1 2 | 16 6 | (-) 131 | 0.003350 |
| 7 1 3 1 | 3 1 1 2 | 18 6 | (-) 133 | -0.003350 |
| 5 2 1 2 | 5 1 2 1 | 11 11 | (+) 241 | 0.004757 |
| 5 2 1 2 | 6 1 2 1 | 12 11 | (-) 242 | -0.003547 |
| 5 2 1 2 | 1 2 1 1 | 1 12 | (-) 254 | -0.010244 |
| 5 2 1 2 | 2 2 1 1 | 2 12 | (-) 255 | 0.010458 |
| 5 2 1 2 | 4 2 1 1 | 4 12 | (-) 257 | -0.005719 |
| 6 2 2 2 | 1 1 1 1 | 13 11 | (+) 243 | -0.004938 |
| 6 2 2 2 | 2 1 1 1 | 14 11 | (+) 244 | 0.003200 |
| 6 2 2 2 | 1 2 1 1 | 13 12 | (+) 266 | -0.003992 |
| 6 2 2 2 | 1 2 1 1 | 13 12 | (-) 266 | 0.004304 |
| 6 2 2 2 | 2 2 1 1 | 14 12 | (+) 267 | 0.004763 |
| 6 2 2 2 | 2 2 1 1 | 14 12 | (-) 267 | -0.007639 |
| 7 2 3 2 | 1 1 1 1 | 16 11 | (+) 246 | -0.007738 |
| 7 2 3 2 | 1 1 1 1 | 16 11 | (-) 246 | 0.012678 |
| 7 2 3 2 | 3 2 1 1 | 18 12 | (-) 271 | 0.003233 |
| 1 2 5 2 | 1 1 1 1 | 19 11 | (+) 249 | -0.003257 |
| 1 2 5 2 | 1 1 1 1 | 19 11 | (-) 249 | 0.004150 |
| 1 2 5 2 | 3 1 1 1 | 21 11 | (-) 251 | 0.014345 |
| 1 2 5 2 | 5 1 1 1 | 23 11 | (-) 253 | 0.011298 |
| 1 2 5 2 | 1 2 1 1 | 19 12 | (-) 272 | -0.003518 |
| 1 2 5 2 | 2 2 1 1 | 20 12 | (-) 273 | 0.008782 |
| 1 2 5 2 | 3 2 1 1 | 21 12 | (-) 274 | 0.005671 |
| 1 2 5 2 | 4 2 1 1 | 22 12 | (-) 275 | 0.006677 |
| 1 2 5 2 | 5 2 1 1 | 23 12 | (-) 276 | -0.005477 |
| 5 3 1 3 | 2 2 1 1 | 2 14 | (+) 301 | -0.004757 |
| 5 3 1 3 | 3 2 1 1 | 3 14 | (-) 302 | 0.003547 |
| 5 3 1 3 | 4 2 1 1 | 4 14 | (+) 303 | -0.004938 |
| 5 3 1 3 | 5 2 1 1 | 5 14 | (+) 304 | -0.003200 |
| 5 3 1 3 | 1 2 2 1 | 7 14 | (+) 306 | 0.007738 |
| 5 3 1 3 | 1 2 2 1 | 7 14 | (-) 306 | -0.012678 |
| 5 3 1 3 | 4 2 2 1 | 10 14 | (+) 309 | 0.003257 |
| 5 3 1 3 | 4 2 2 1 | 10 14 | (-) 309 | -0.004150 |
| 5 3 1 3 | 6 2 2 1 | 12 14 | (+) 311 | 0.008912 |
| 5 3 1 3 | 6 2 2 1 | 12 14 | (-) 311 | -0.011298 |
| 6 3 2 3 | 1 2 1 1 | 13 14 | (-) 312 | 0.010244 |
| 6 3 2 3 | 2 2 1 1 | 14 14 | (-) 313 | -0.014345 |
| 7 3 3 3 | 2 1 1 1 | 17 13 | (-) 293 | 0.003735 |
| 7 3 3 3 | 1 2 1 1 | 16 14 | (-) 315 | -0.010458 |
| 7 3 3 3 | 3 2 1 1 | 18 14 | (-) 317 | 0.005719 |
| 5 5 1 5 | 4 1 1 1 | 4 15 | (+) 326 | 0.003992 |
| 5 5 1 5 | 4 1 1 1 | 4 15 | (-) 326 | -0.004304 |
| 5 5 1 5 | 5 1 1 1 | 5 15 | (+) 327 | -0.004763 |
| 5 5 1 5 | 5 1 1 1 | 5 15 | (-) 327 | 0.007639 |
| 5 5 1 5 | 3 1 2 1 | 9 15 | (+) 331 | 0.004239 |
| 5 5 1 5 | 3 1 2 1 | 9 15 | (-) 331 | -0.008782 |
| 5 5 1 5 | 4 1 2 1 | 10 15 | (+) 332 | -0.003585 |
| 5 5 1 5 | 4 1 2 1 | 10 15 | (-) 332 | -0.005671 |
| 5 5 1 5 | 5 1 2 1 | 11 15 | (-) 333 | -0.003233 |
| 5 5 1 5 | 6 1 2 1 | 12 15 | (-) 334 | 0.003518 |
| 5 5 1 5 | 6 2 1 1 | 6 16 | (-) 351 | -0.003735 |
| 5 5 1 5 | 3 3 1 1 | 3 17 | (-) 371 | 0.003797 |
| 5 5 1 5 | 5 3 1 1 | 5 17 | (-) 373 | -0.003797 |
| 5 5 1 5 | 1 4 1 1 | 1 18 | (-) 392 | -0.004733 |
| 5 5 1 5 | 2 4 1 1 | 2 18 | (-) 393 | 0.003244 |
| 5 5 1 5 | 3 4 1 1 | 3 18 | (-) 394 | 0.004733 |
| 6 5 2 5 | 1 1 1 1 | 13 15 | (-) 335 | -0.006677 |
| 6 5 2 5 | 2 1 1 1 | 14 15 | (-) 336 | 0.005477 |
| 1 5 5 5 | 5 3 1 1 | 23 17 | (-) 391 | -0.003244 |
| 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 461 | 0.005066 |
| 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 462 | -0.004496 |
| 6 2 1 1 | 3 1 1 1 | 3 1 | (-) 463 | -0.004612 |
| 6 2 1 1 | 1 1 2 1 | 4 1 | (-) 464 | 0.004199 |
| 6 2 1 1 | 2 2 2 1 | 5 2 | (-) 480 | 0.003585 |
| 6 2 1 1 | 1 2 1 2 | 1 4 | (-) 506 | -0.007877 |
| 6 2 1 1 | 3 2 2 2 | 6 4 | (-) 511 | -0.003994 |
| 5 2 2 1 | 1 1 1 1 | 7 1 | (-) 467 | -0.011645 |
| 5 2 2 1 | 4 1 1 1 | 10 1 | (-) 470 | 0.007224 |
| 5 2 2 1 | 5 1 1 1 | 11 1 | (-) 471 | 0.006759 |
| 5 2 2 1 | 6 1 1 1 | 12 1 | (-) 472 | -0.006071 |
| 5 2 2 1 | 4 1 1 2 | 10 3 | (+) 500 | -0.003540 |
| 5 2 2 1 | 5 1 1 2 | 11 3 | (+) 501 | 0.003455 |
| 8 2 3 1 | 1 1 1 2 | 13 3 | (-) 503 | 0.004145 |
| 2 2 5 1 | 1 1 1 2 | 14 3 | (-) 504 | 0.004367 |
| 6 1 1 2 | 3 1 1 1 | 3 5 | (-) 523 | 0.004030 |
| 6 1 1 2 | 1 3 2 1 | 4 7 | (-) 554 | 0.003219 |
| 6 1 1 2 | 3 4 1 1 | 3 8 | (+) 568 | -0.003478 |
| 5 1 2 2 | 3 4 1 1 | 9 8 | (-) 574 | 0.005394 |
| 5 1 2 2 | 4 4 1 1 | 10 8 | (+) 575 | -0.004232 |
| 5 1 2 2 | 4 4 1 1 | 10 8 | (-) 575 | 0.006672 |
| 5 1 2 2 | 1 5 1 1 | 7 9 | (-) 587 | 0.003327 |
| 5 1 2 2 | 2 5 1 1 | 8 9 | (-) 588 | 0.009264 |
| 5 1 2 2 | 3 5 1 1 | 9 9 | (-) 589 | -0.003364 |
| 8 1 3 2 | 1 2 1 1 | 13 6 | (-) 548 | -0.004044 |
| 8 1 3 2 | 1 3 1 1 | 13 7 | (+) 563 | -0.004132 |
| 2 1 5 2 | 1 2 1 1 | 14 6 | (+) 549 | 0.007815 |
| 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | -0.009534 |
| 2 1 5 2 | 2 2 1 1 | 15 6 | (+) 550 | 0.004036 |
| 2 1 5 2 | 2 2 1 1 | 15 6 | (-) 550 | 0.005522 |
| 5 6 2 5 | 2 3 1 1 | 8 13 | (+) 648 | 0.003327 |
| 8 6 3 5 | 1 1 1 1 | 13 11 | (-) 623 | -0.003801 |
| 8 6 3 5 | 1 3 1 1 | 13 13 | (-) 653 | -0.005256 |
| 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 656 | -0.005066 |
| 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 657 | 0.004496 |
| 7 3 1 1 | 3 1 1 1 | 3 1 | (-) 658 | 0.004612 |
| 7 3 1 1 | 1 1 2 1 | 4 1 | (-) 659 | -0.004199 |
| 7 3 1 1 | 2 1 2 1 | 5 1 | (-) 660 | -0.007224 |
| 7 3 1 1 | 3 2 2 1 | 6 2 | (-) 676 | 0.003585 |
| 7 3 1 1 | 2 2 1 2 | 2 4 | (-) 702 | -0.007877 |
| 7 3 1 1 | 3 2 2 2 | 6 4 | (-) 706 | 0.003994 |
| 5 3 3 1 | 1 1 1 1 | 8 1 | (-) 663 | -0.011645 |
| 5 3 3 1 | 4 1 1 1 | 11 1 | (-) 666 | -0.006759 |
| 5 3 3 1 | 5 1 1 1 | 12 1 | (-) 667 | 0.006071 |
| 5 3 3 1 | 3 1 1 2 | 10 3 | (+) 695 | 0.003540 |
| 5 3 3 1 | 4 1 1 2 | 11 3 | (+) 696 | -0.003455 |
| 5 3 3 1 | 6 1 1 2 | 13 3 | (-) 698 | -0.004145 |
| 3 3 5 1 | 2 1 1 2 | 15 3 | (-) 700 | -0.004367 |
| 7 4 1 2 | 3 1 1 1 | 3 5 | (-) 718 | -0.004030 |
| 7 1 1 3 | 3 2 2 1 | 6 7 | (-) 751 | 0.004044 |
| 7 1 1 3 | 2 3 1 1 | 2 8 | (-) 762 | -0.003219 |
| 7 1 1 3 | 1 4 1 1 | 1 9 | (+) 776 | 0.003478 |
| 7 1 1 3 | 2 4 1 1 | 2 9 | (-) 777 | -0.005394 |
| 7 1 1 3 | 3 5 2 1 | 6 10 | (-) 796 | 0.009264 |
| 8 1 2 3 | 1 5 1 1 | 7 10 | (-) 797 | -0.003364 |
| 5 1 3 3 | 4 1 1 1 | 11 6 | (-) 741 | -0.003801 |
| 5 1 3 3 | 5 2 1 1 | 12 7 | (+) 757 | -0.007815 |
| 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | 0.009534 |
| 5 1 3 3 | 6 2 1 1 | 13 7 | (+) 758 | -0.004036 |
| 5 1 3 3 | 6 2 1 1 | 13 7 | (-) 758 | -0.005522 |
| 5 1 3 3 | 4 3 1 1 | 11 8 | (+) 771 | 0.004132 |
| 5 1 3 3 | 1 4 1 1 | 8 9 | (+) 783 | 0.004232 |
| 5 1 3 3 | 1 4 1 1 | 8 9 | (-) 783 | -0.006672 |
| 3 1 5 3 | 2 4 1 1 | 15 9 | (-) 790 | 0.003327 |
| 5 7 3 5 | 2 3 1 1 | 9 13 | (+) 844 | -0.003327 |
| 5 7 3 5 | 6 3 1 1 | 13 13 | (-) 848 | 0.005256 |
| 6 4 3 1 | 1 1 1 2 | 6 2 | (+) 865 | -0.004657 |
| 6 4 3 1 | 1 1 1 2 | 6 2 | (-) 865 | -0.006996 |
| 6 4 3 1 | 2 1 1 2 | 7 2 | (-) 866 | -0.005222 |
| 7 3 2 2 | 1 1 1 1 | 3 3 | (+) 871 | -0.003149 |
| 7 3 2 2 | 1 1 1 1 | 3 3 | (-) 871 | -0.006575 |
| 4 3 5 2 | 1 2 1 1 | 9 4 | (+) 886 | 0.004657 |
| 4 3 5 2 | 1 2 1 1 | 9 4 | (-) 886 | 0.006996 |
| 8 2 1 3 | 1 1 1 1 | 1 5 | (-) 887 | 0.005222 |
| 8 2 1 3 | 1 1 2 1 | 2 5 | (+) 888 | 0.008912 |
| 8 2 1 3 | 1 2 1 1 | 1 6 | (+) 896 | -0.003585 |
| 6 2 3 3 | 1 1 1 1 | 6 5 | (+) 892 | 0.003149 |
| 6 2 3 3 | 1 1 1 1 | 6 5 | (-) 892 | 0.006575 |
| 4 2 5 3 | 1 1 1 1 | 9 5 | (+) 895 | 0.004239 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9796
Printed all single excitations greater than 0.199381
Printed all double excitations greater than 0.003145
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.9130 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0816 %
Double Excitation Contribution (+/-): 0.1636 % / 0.7548 %
||T1||/||T2|| : 10.3867
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 | | 0.437625 |
| 5 1 | 1 2 | 7 | | 0.857369 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 6 1 2 2 | 12 6 | (-) 127 | 0.020727 |
| 5 2 1 2 | 2 2 1 1 | 2 12 | (-) 255 | 0.025225 |
| 7 3 3 3 | 1 2 1 1 | 16 14 | (-) 315 | 0.025225 |
| 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | -0.020960 |
| 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | -0.020960 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9639
Printed all single excitations greater than 0.199079
Printed all double excitations greater than 0.019167
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= 0.805287
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.693188 18.862617
2 0.736224 20.033685
3 0.805287 21.912966
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 -107.449759848073569
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.8626 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4269 %
Double Excitation Contribution (+/-): 0.1447 % / 0.4283 %
||T1||/||T2|| : 13.1718
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 | | 0.680775 |
| 7 3 | 1 1 | 16 | | 0.680775 |
+-----------------------------------------------------------------------------+
| 7 1 3 1 | 1 1 1 2 | 16 6 | (-) 131 | -0.004906 |
| 7 1 3 1 | 3 1 1 2 | 18 6 | (-) 133 | -0.004906 |
| 5 2 1 2 | 5 1 2 1 | 11 11 | (+) 241 | -0.004540 |
| 5 2 1 2 | 2 2 1 1 | 2 12 | (-) 255 | -0.006770 |
| 5 2 1 2 | 3 2 1 1 | 3 12 | (-) 256 | 0.003375 |
| 5 2 1 2 | 4 2 1 1 | 4 12 | (-) 257 | 0.005101 |
| 6 2 2 2 | 1 1 1 1 | 13 11 | (+) 243 | 0.004834 |
| 6 2 2 2 | 2 1 1 1 | 14 11 | (+) 244 | -0.003151 |
| 6 2 2 2 | 1 2 1 1 | 13 12 | (+) 266 | 0.003401 |
| 6 2 2 2 | 1 2 1 1 | 13 12 | (-) 266 | -0.004862 |
| 6 2 2 2 | 2 2 1 1 | 14 12 | (+) 267 | -0.004776 |
| 6 2 2 2 | 2 2 1 1 | 14 12 | (-) 267 | 0.007848 |
| 7 2 3 2 | 1 1 1 1 | 16 11 | (+) 246 | 0.007175 |
| 7 2 3 2 | 1 1 1 1 | 16 11 | (-) 246 | -0.011244 |
| 1 2 5 2 | 1 1 1 1 | 19 11 | (+) 249 | 0.003353 |
| 1 2 5 2 | 1 1 1 1 | 19 11 | (-) 249 | -0.003903 |
| 1 2 5 2 | 3 1 1 1 | 21 11 | (-) 251 | -0.013950 |
| 1 2 5 2 | 5 1 1 1 | 23 11 | (-) 253 | -0.011030 |
| 1 2 5 2 | 1 2 1 1 | 19 12 | (-) 272 | 0.003572 |
| 1 2 5 2 | 3 2 1 1 | 21 12 | (-) 274 | 0.003120 |
| 1 2 5 2 | 4 2 1 1 | 22 12 | (-) 275 | -0.008362 |
| 1 2 5 2 | 5 2 1 1 | 23 12 | (-) 276 | 0.004916 |
| 5 3 1 3 | 2 2 1 1 | 2 14 | (+) 301 | -0.004540 |
| 5 3 1 3 | 4 2 1 1 | 4 14 | (+) 303 | -0.004834 |
| 5 3 1 3 | 5 2 1 1 | 5 14 | (+) 304 | -0.003151 |
| 5 3 1 3 | 1 2 2 1 | 7 14 | (+) 306 | 0.007175 |
| 5 3 1 3 | 1 2 2 1 | 7 14 | (-) 306 | -0.011244 |
| 5 3 1 3 | 4 2 2 1 | 10 14 | (+) 309 | 0.003353 |
| 5 3 1 3 | 4 2 2 1 | 10 14 | (-) 309 | -0.003903 |
| 5 3 1 3 | 6 2 2 1 | 12 14 | (+) 311 | 0.009222 |
| 5 3 1 3 | 6 2 2 1 | 12 14 | (-) 311 | -0.011030 |
| 6 3 2 3 | 1 2 1 1 | 13 14 | (+) 312 | -0.007963 |
| 6 3 2 3 | 2 2 1 1 | 14 14 | (-) 313 | -0.013950 |
| 7 3 3 3 | 1 2 1 1 | 16 14 | (-) 315 | -0.006770 |
| 7 3 3 3 | 2 2 1 1 | 17 14 | (-) 316 | 0.003375 |
| 7 3 3 3 | 3 2 1 1 | 18 14 | (-) 317 | 0.005101 |
| 5 5 1 5 | 4 1 1 1 | 4 15 | (+) 326 | 0.003401 |
| 5 5 1 5 | 4 1 1 1 | 4 15 | (-) 326 | -0.004862 |
| 5 5 1 5 | 5 1 1 1 | 5 15 | (+) 327 | -0.004776 |
| 5 5 1 5 | 5 1 1 1 | 5 15 | (-) 327 | 0.007848 |
| 5 5 1 5 | 3 1 2 1 | 9 15 | (+) 331 | 0.006617 |
| 5 5 1 5 | 4 1 2 1 | 10 15 | (+) 332 | 0.004697 |
| 5 5 1 5 | 4 1 2 1 | 10 15 | (-) 332 | 0.003120 |
| 5 5 1 5 | 6 1 2 1 | 12 15 | (-) 334 | 0.003572 |
| 5 5 1 5 | 6 2 1 1 | 6 16 | (+) 351 | 0.003079 |
| 5 5 1 5 | 3 3 1 1 | 3 17 | (-) 371 | -0.004174 |
| 5 5 1 5 | 5 3 1 1 | 5 17 | (-) 373 | -0.004174 |
| 5 5 1 5 | 1 4 1 1 | 1 18 | (-) 392 | 0.005012 |
| 5 5 1 5 | 2 4 1 1 | 2 18 | (-) 393 | 0.003737 |
| 5 5 1 5 | 3 4 1 1 | 3 18 | (-) 394 | 0.005012 |
| 6 5 2 5 | 1 1 1 1 | 13 15 | (-) 335 | -0.008362 |
| 6 5 2 5 | 2 1 1 1 | 14 15 | (-) 336 | 0.004916 |
| 1 5 5 5 | 5 3 1 1 | 23 17 | (-) 391 | 0.003737 |
| 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 461 | -0.004891 |
| 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 462 | 0.004387 |
| 6 2 1 1 | 3 1 1 1 | 3 1 | (-) 463 | 0.004439 |
| 6 2 1 1 | 1 1 2 1 | 4 1 | (-) 464 | -0.004277 |
| 6 2 1 1 | 2 2 2 1 | 5 2 | (-) 480 | -0.003672 |
| 6 2 1 1 | 1 2 1 2 | 1 4 | (-) 506 | 0.007675 |
| 6 2 1 1 | 1 2 2 2 | 4 4 | (-) 509 | -0.007675 |
| 6 2 1 1 | 3 2 2 2 | 6 4 | (-) 511 | 0.003466 |
| 5 2 2 1 | 1 1 1 1 | 7 1 | (-) 467 | 0.011362 |
| 5 2 2 1 | 4 1 1 1 | 10 1 | (-) 470 | -0.011362 |
| 5 2 2 1 | 5 1 1 1 | 11 1 | (-) 471 | -0.006780 |
| 5 2 2 1 | 6 1 1 1 | 12 1 | (-) 472 | 0.005822 |
| 5 2 2 1 | 2 2 1 1 | 8 2 | (-) 483 | 0.003672 |
| 5 2 2 1 | 4 1 1 2 | 10 3 | (+) 500 | 0.003265 |
| 5 2 2 1 | 5 1 1 2 | 11 3 | (+) 501 | -0.003094 |
| 8 2 3 1 | 1 1 1 2 | 13 3 | (-) 503 | -0.004043 |
| 2 2 5 1 | 1 1 1 2 | 14 3 | (-) 504 | -0.003556 |
| 6 1 1 2 | 3 1 1 1 | 3 5 | (-) 523 | -0.004358 |
| 6 1 1 2 | 1 3 2 1 | 4 7 | (-) 554 | -0.003156 |
| 6 1 1 2 | 2 3 2 1 | 5 7 | (+) 555 | -0.003143 |
| 6 1 1 2 | 3 4 1 1 | 3 8 | (+) 568 | 0.003633 |
| 5 1 2 2 | 4 4 1 1 | 10 8 | (+) 575 | 0.004269 |
| 5 1 2 2 | 4 4 1 1 | 10 8 | (-) 575 | -0.006435 |
| 5 1 2 2 | 2 5 1 1 | 8 9 | (-) 588 | -0.009453 |
| 5 1 2 2 | 3 5 1 1 | 9 9 | (-) 589 | 0.003433 |
| 8 1 3 2 | 1 3 1 1 | 13 7 | (+) 563 | 0.004532 |
| 2 1 5 2 | 1 2 1 1 | 14 6 | (+) 549 | -0.007926 |
| 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | 0.007539 |
| 2 1 5 2 | 2 2 1 1 | 15 6 | (+) 550 | -0.003061 |
| 2 1 5 2 | 2 2 1 1 | 15 6 | (-) 550 | -0.004632 |
| 6 6 1 5 | 2 2 1 1 | 2 12 | (-) 627 | 0.009453 |
| 6 6 1 5 | 3 2 1 1 | 3 12 | (-) 628 | -0.003433 |
| 5 6 2 5 | 2 3 1 1 | 8 13 | (+) 648 | -0.003514 |
| 8 6 3 5 | 1 1 1 1 | 13 11 | (+) 623 | 0.007333 |
| 8 6 3 5 | 1 3 1 1 | 13 13 | (-) 653 | 0.005345 |
| 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 656 | -0.004891 |
| 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 657 | 0.004387 |
| 7 3 1 1 | 3 1 1 1 | 3 1 | (-) 658 | 0.004439 |
| 7 3 1 1 | 1 1 2 1 | 4 1 | (-) 659 | -0.004277 |
| 7 3 1 1 | 2 1 2 1 | 5 1 | (-) 660 | -0.011362 |
| 7 3 1 1 | 3 2 1 1 | 3 2 | (-) 673 | 0.003672 |
| 7 3 1 1 | 3 2 2 1 | 6 2 | (-) 676 | 0.003672 |
| 7 3 1 1 | 2 2 1 2 | 2 4 | (-) 702 | -0.007675 |
| 7 3 1 1 | 3 2 2 2 | 6 4 | (-) 706 | 0.003466 |
| 5 3 3 1 | 1 1 1 1 | 8 1 | (-) 663 | -0.011362 |
| 5 3 3 1 | 4 1 1 1 | 11 1 | (-) 666 | -0.006780 |
| 5 3 3 1 | 5 1 1 1 | 12 1 | (-) 667 | 0.005822 |
| 5 3 3 1 | 3 1 1 2 | 10 3 | (+) 695 | 0.003265 |
| 5 3 3 1 | 4 1 1 2 | 11 3 | (+) 696 | -0.003094 |
| 5 3 3 1 | 6 1 1 2 | 13 3 | (-) 698 | -0.004043 |
| 3 3 5 1 | 1 1 1 2 | 14 3 | (-) 699 | -0.007675 |
| 3 3 5 1 | 2 1 1 2 | 15 3 | (-) 700 | -0.003556 |
| 7 4 1 2 | 3 1 1 1 | 3 5 | (-) 718 | -0.004358 |
| 7 1 1 3 | 2 3 1 1 | 2 8 | (-) 762 | -0.003156 |
| 7 1 1 3 | 3 3 1 1 | 3 8 | (+) 763 | -0.003143 |
| 7 1 1 3 | 1 4 1 1 | 1 9 | (+) 776 | 0.003633 |
| 7 1 1 3 | 3 5 2 1 | 6 10 | (-) 796 | 0.009453 |
| 8 1 2 3 | 1 5 1 1 | 7 10 | (-) 797 | -0.003433 |
| 5 1 3 3 | 5 2 1 1 | 12 7 | (+) 757 | -0.007926 |
| 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | 0.007539 |
| 5 1 3 3 | 6 2 1 1 | 13 7 | (+) 758 | -0.003061 |
| 5 1 3 3 | 6 2 1 1 | 13 7 | (-) 758 | -0.004632 |
| 5 1 3 3 | 4 3 1 1 | 11 8 | (+) 771 | 0.004532 |
| 5 1 3 3 | 1 4 1 1 | 8 9 | (+) 783 | 0.004269 |
| 5 1 3 3 | 1 4 1 1 | 8 9 | (-) 783 | -0.006435 |
| 3 1 5 3 | 1 1 1 1 | 14 6 | (-) 744 | 0.009453 |
| 3 1 5 3 | 2 1 1 1 | 15 6 | (-) 745 | -0.003433 |
| 3 1 5 3 | 2 4 1 1 | 15 9 | (+) 790 | -0.007333 |
| 5 7 3 5 | 2 3 1 1 | 9 13 | (+) 844 | -0.003514 |
| 5 7 3 5 | 6 3 1 1 | 13 13 | (-) 848 | 0.005345 |
| 6 4 3 1 | 1 1 1 2 | 6 2 | (+) 865 | -0.004834 |
| 4 3 5 2 | 1 2 1 1 | 9 4 | (+) 886 | -0.004834 |
| 8 2 1 3 | 1 1 2 1 | 2 5 | (+) 888 | -0.009222 |
| 8 2 1 3 | 1 2 1 1 | 1 6 | (+) 896 | -0.004697 |
| 7 2 2 3 | 1 1 1 1 | 3 5 | (+) 889 | 0.007963 |
| 6 2 3 3 | 2 2 1 1 | 7 6 | (+) 902 | -0.003079 |
| 4 2 5 3 | 1 1 1 1 | 9 5 | (+) 895 | -0.006617 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9653
Printed all single excitations greater than 0.199426
Printed all double excitations greater than 0.003028
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.0337 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3817 %
Double Excitation Contribution (+/-): 0.1224 % / 0.4959 %
||T1||/||T2|| : 12.6777
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 | | -0.690813 |
| 7 3 | 1 1 | 16 | | 0.690813 |
+-----------------------------------------------------------------------------+
| 6 1 2 1 | 1 2 1 2 | 13 7 | (-) 151 | -0.003179 |
| 6 1 2 1 | 3 2 1 2 | 15 7 | (-) 153 | 0.003179 |
| 7 1 3 1 | 1 1 1 2 | 16 6 | (-) 131 | 0.003350 |
| 7 1 3 1 | 3 1 1 2 | 18 6 | (-) 133 | -0.003350 |
| 5 2 1 2 | 5 1 2 1 | 11 11 | (+) 241 | 0.004757 |
| 5 2 1 2 | 6 1 2 1 | 12 11 | (-) 242 | -0.003547 |
| 5 2 1 2 | 1 2 1 1 | 1 12 | (-) 254 | -0.010244 |
| 5 2 1 2 | 2 2 1 1 | 2 12 | (-) 255 | 0.010458 |
| 5 2 1 2 | 4 2 1 1 | 4 12 | (-) 257 | -0.005719 |
| 6 2 2 2 | 1 1 1 1 | 13 11 | (+) 243 | -0.004938 |
| 6 2 2 2 | 2 1 1 1 | 14 11 | (+) 244 | 0.003200 |
| 6 2 2 2 | 1 2 1 1 | 13 12 | (+) 266 | -0.003992 |
| 6 2 2 2 | 1 2 1 1 | 13 12 | (-) 266 | 0.004304 |
| 6 2 2 2 | 2 2 1 1 | 14 12 | (+) 267 | 0.004763 |
| 6 2 2 2 | 2 2 1 1 | 14 12 | (-) 267 | -0.007639 |
| 7 2 3 2 | 1 1 1 1 | 16 11 | (+) 246 | -0.007738 |
| 7 2 3 2 | 1 1 1 1 | 16 11 | (-) 246 | 0.012678 |
| 7 2 3 2 | 3 2 1 1 | 18 12 | (-) 271 | 0.003233 |
| 1 2 5 2 | 1 1 1 1 | 19 11 | (+) 249 | -0.003257 |
| 1 2 5 2 | 1 1 1 1 | 19 11 | (-) 249 | 0.004150 |
| 1 2 5 2 | 3 1 1 1 | 21 11 | (-) 251 | 0.014345 |
| 1 2 5 2 | 5 1 1 1 | 23 11 | (-) 253 | 0.011298 |
| 1 2 5 2 | 1 2 1 1 | 19 12 | (-) 272 | -0.003518 |
| 1 2 5 2 | 2 2 1 1 | 20 12 | (-) 273 | 0.008782 |
| 1 2 5 2 | 3 2 1 1 | 21 12 | (-) 274 | 0.005671 |
| 1 2 5 2 | 4 2 1 1 | 22 12 | (-) 275 | 0.006677 |
| 1 2 5 2 | 5 2 1 1 | 23 12 | (-) 276 | -0.005477 |
| 5 3 1 3 | 2 2 1 1 | 2 14 | (+) 301 | -0.004757 |
| 5 3 1 3 | 3 2 1 1 | 3 14 | (-) 302 | 0.003547 |
| 5 3 1 3 | 4 2 1 1 | 4 14 | (+) 303 | -0.004938 |
| 5 3 1 3 | 5 2 1 1 | 5 14 | (+) 304 | -0.003200 |
| 5 3 1 3 | 1 2 2 1 | 7 14 | (+) 306 | 0.007738 |
| 5 3 1 3 | 1 2 2 1 | 7 14 | (-) 306 | -0.012678 |
| 5 3 1 3 | 4 2 2 1 | 10 14 | (+) 309 | 0.003257 |
| 5 3 1 3 | 4 2 2 1 | 10 14 | (-) 309 | -0.004150 |
| 5 3 1 3 | 6 2 2 1 | 12 14 | (+) 311 | 0.008912 |
| 5 3 1 3 | 6 2 2 1 | 12 14 | (-) 311 | -0.011298 |
| 6 3 2 3 | 1 2 1 1 | 13 14 | (-) 312 | 0.010244 |
| 6 3 2 3 | 2 2 1 1 | 14 14 | (-) 313 | -0.014345 |
| 7 3 3 3 | 2 1 1 1 | 17 13 | (-) 293 | 0.003735 |
| 7 3 3 3 | 1 2 1 1 | 16 14 | (-) 315 | -0.010458 |
| 7 3 3 3 | 3 2 1 1 | 18 14 | (-) 317 | 0.005719 |
| 5 5 1 5 | 4 1 1 1 | 4 15 | (+) 326 | 0.003992 |
| 5 5 1 5 | 4 1 1 1 | 4 15 | (-) 326 | -0.004304 |
| 5 5 1 5 | 5 1 1 1 | 5 15 | (+) 327 | -0.004763 |
| 5 5 1 5 | 5 1 1 1 | 5 15 | (-) 327 | 0.007639 |
| 5 5 1 5 | 3 1 2 1 | 9 15 | (+) 331 | 0.004239 |
| 5 5 1 5 | 3 1 2 1 | 9 15 | (-) 331 | -0.008782 |
| 5 5 1 5 | 4 1 2 1 | 10 15 | (+) 332 | -0.003585 |
| 5 5 1 5 | 4 1 2 1 | 10 15 | (-) 332 | -0.005671 |
| 5 5 1 5 | 5 1 2 1 | 11 15 | (-) 333 | -0.003233 |
| 5 5 1 5 | 6 1 2 1 | 12 15 | (-) 334 | 0.003518 |
| 5 5 1 5 | 6 2 1 1 | 6 16 | (-) 351 | -0.003735 |
| 5 5 1 5 | 3 3 1 1 | 3 17 | (-) 371 | 0.003797 |
| 5 5 1 5 | 5 3 1 1 | 5 17 | (-) 373 | -0.003797 |
| 5 5 1 5 | 1 4 1 1 | 1 18 | (-) 392 | -0.004733 |
| 5 5 1 5 | 2 4 1 1 | 2 18 | (-) 393 | 0.003244 |
| 5 5 1 5 | 3 4 1 1 | 3 18 | (-) 394 | 0.004733 |
| 6 5 2 5 | 1 1 1 1 | 13 15 | (-) 335 | -0.006677 |
| 6 5 2 5 | 2 1 1 1 | 14 15 | (-) 336 | 0.005477 |
| 1 5 5 5 | 5 3 1 1 | 23 17 | (-) 391 | -0.003244 |
| 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 461 | 0.005066 |
| 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 462 | -0.004496 |
| 6 2 1 1 | 3 1 1 1 | 3 1 | (-) 463 | -0.004612 |
| 6 2 1 1 | 1 1 2 1 | 4 1 | (-) 464 | 0.004199 |
| 6 2 1 1 | 2 2 2 1 | 5 2 | (-) 480 | 0.003585 |
| 6 2 1 1 | 1 2 1 2 | 1 4 | (-) 506 | -0.007877 |
| 6 2 1 1 | 3 2 2 2 | 6 4 | (-) 511 | -0.003994 |
| 5 2 2 1 | 1 1 1 1 | 7 1 | (-) 467 | -0.011645 |
| 5 2 2 1 | 4 1 1 1 | 10 1 | (-) 470 | 0.007224 |
| 5 2 2 1 | 5 1 1 1 | 11 1 | (-) 471 | 0.006759 |
| 5 2 2 1 | 6 1 1 1 | 12 1 | (-) 472 | -0.006071 |
| 5 2 2 1 | 4 1 1 2 | 10 3 | (+) 500 | -0.003540 |
| 5 2 2 1 | 5 1 1 2 | 11 3 | (+) 501 | 0.003455 |
| 8 2 3 1 | 1 1 1 2 | 13 3 | (-) 503 | 0.004145 |
| 2 2 5 1 | 1 1 1 2 | 14 3 | (-) 504 | 0.004367 |
| 6 1 1 2 | 3 1 1 1 | 3 5 | (-) 523 | 0.004030 |
| 6 1 1 2 | 1 3 2 1 | 4 7 | (-) 554 | 0.003219 |
| 6 1 1 2 | 3 4 1 1 | 3 8 | (+) 568 | -0.003478 |
| 5 1 2 2 | 3 4 1 1 | 9 8 | (-) 574 | 0.005394 |
| 5 1 2 2 | 4 4 1 1 | 10 8 | (+) 575 | -0.004232 |
| 5 1 2 2 | 4 4 1 1 | 10 8 | (-) 575 | 0.006672 |
| 5 1 2 2 | 1 5 1 1 | 7 9 | (-) 587 | 0.003327 |
| 5 1 2 2 | 2 5 1 1 | 8 9 | (-) 588 | 0.009264 |
| 5 1 2 2 | 3 5 1 1 | 9 9 | (-) 589 | -0.003364 |
| 8 1 3 2 | 1 2 1 1 | 13 6 | (-) 548 | -0.004044 |
| 8 1 3 2 | 1 3 1 1 | 13 7 | (+) 563 | -0.004132 |
| 2 1 5 2 | 1 2 1 1 | 14 6 | (+) 549 | 0.007815 |
| 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | -0.009534 |
| 2 1 5 2 | 2 2 1 1 | 15 6 | (+) 550 | 0.004036 |
| 2 1 5 2 | 2 2 1 1 | 15 6 | (-) 550 | 0.005522 |
| 5 6 2 5 | 2 3 1 1 | 8 13 | (+) 648 | 0.003327 |
| 8 6 3 5 | 1 1 1 1 | 13 11 | (-) 623 | -0.003801 |
| 8 6 3 5 | 1 3 1 1 | 13 13 | (-) 653 | -0.005256 |
| 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 656 | -0.005066 |
| 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 657 | 0.004496 |
| 7 3 1 1 | 3 1 1 1 | 3 1 | (-) 658 | 0.004612 |
| 7 3 1 1 | 1 1 2 1 | 4 1 | (-) 659 | -0.004199 |
| 7 3 1 1 | 2 1 2 1 | 5 1 | (-) 660 | -0.007224 |
| 7 3 1 1 | 3 2 2 1 | 6 2 | (-) 676 | 0.003585 |
| 7 3 1 1 | 2 2 1 2 | 2 4 | (-) 702 | -0.007877 |
| 7 3 1 1 | 3 2 2 2 | 6 4 | (-) 706 | 0.003994 |
| 5 3 3 1 | 1 1 1 1 | 8 1 | (-) 663 | -0.011645 |
| 5 3 3 1 | 4 1 1 1 | 11 1 | (-) 666 | -0.006759 |
| 5 3 3 1 | 5 1 1 1 | 12 1 | (-) 667 | 0.006071 |
| 5 3 3 1 | 3 1 1 2 | 10 3 | (+) 695 | 0.003540 |
| 5 3 3 1 | 4 1 1 2 | 11 3 | (+) 696 | -0.003455 |
| 5 3 3 1 | 6 1 1 2 | 13 3 | (-) 698 | -0.004145 |
| 3 3 5 1 | 2 1 1 2 | 15 3 | (-) 700 | -0.004367 |
| 7 4 1 2 | 3 1 1 1 | 3 5 | (-) 718 | -0.004030 |
| 7 1 1 3 | 3 2 2 1 | 6 7 | (-) 751 | 0.004044 |
| 7 1 1 3 | 2 3 1 1 | 2 8 | (-) 762 | -0.003219 |
| 7 1 1 3 | 1 4 1 1 | 1 9 | (+) 776 | 0.003478 |
| 7 1 1 3 | 2 4 1 1 | 2 9 | (-) 777 | -0.005394 |
| 7 1 1 3 | 3 5 2 1 | 6 10 | (-) 796 | 0.009264 |
| 8 1 2 3 | 1 5 1 1 | 7 10 | (-) 797 | -0.003364 |
| 5 1 3 3 | 4 1 1 1 | 11 6 | (-) 741 | -0.003801 |
| 5 1 3 3 | 5 2 1 1 | 12 7 | (+) 757 | -0.007815 |
| 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | 0.009534 |
| 5 1 3 3 | 6 2 1 1 | 13 7 | (+) 758 | -0.004036 |
| 5 1 3 3 | 6 2 1 1 | 13 7 | (-) 758 | -0.005522 |
| 5 1 3 3 | 4 3 1 1 | 11 8 | (+) 771 | 0.004132 |
| 5 1 3 3 | 1 4 1 1 | 8 9 | (+) 783 | 0.004232 |
| 5 1 3 3 | 1 4 1 1 | 8 9 | (-) 783 | -0.006672 |
| 3 1 5 3 | 2 4 1 1 | 15 9 | (-) 790 | 0.003327 |
| 5 7 3 5 | 2 3 1 1 | 9 13 | (+) 844 | -0.003327 |
| 5 7 3 5 | 6 3 1 1 | 13 13 | (-) 848 | 0.005256 |
| 6 4 3 1 | 1 1 1 2 | 6 2 | (+) 865 | -0.004657 |
| 6 4 3 1 | 1 1 1 2 | 6 2 | (-) 865 | -0.006996 |
| 6 4 3 1 | 2 1 1 2 | 7 2 | (-) 866 | -0.005222 |
| 7 3 2 2 | 1 1 1 1 | 3 3 | (+) 871 | -0.003149 |
| 7 3 2 2 | 1 1 1 1 | 3 3 | (-) 871 | -0.006575 |
| 4 3 5 2 | 1 2 1 1 | 9 4 | (+) 886 | 0.004657 |
| 4 3 5 2 | 1 2 1 1 | 9 4 | (-) 886 | 0.006996 |
| 8 2 1 3 | 1 1 1 1 | 1 5 | (-) 887 | 0.005222 |
| 8 2 1 3 | 1 1 2 1 | 2 5 | (+) 888 | 0.008912 |
| 8 2 1 3 | 1 2 1 1 | 1 6 | (+) 896 | -0.003585 |
| 6 2 3 3 | 1 1 1 1 | 6 5 | (+) 892 | 0.003149 |
| 6 2 3 3 | 1 1 1 1 | 6 5 | (-) 892 | 0.006575 |
| 4 2 5 3 | 1 1 1 1 | 9 5 | (+) 895 | 0.004239 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9796
Printed all single excitations greater than 0.199381
Printed all double excitations greater than 0.003145
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.9130 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0816 %
Double Excitation Contribution (+/-): 0.1636 % / 0.7548 %
||T1||/||T2|| : 10.3867
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 | | 0.437625 |
| 5 1 | 1 2 | 7 | | 0.857369 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 6 1 2 2 | 12 6 | (-) 127 | 0.020727 |
| 5 2 1 2 | 2 2 1 1 | 2 12 | (-) 255 | 0.025225 |
| 7 3 3 3 | 1 2 1 1 | 16 14 | (-) 315 | 0.025225 |
| 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | -0.020960 |
| 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | -0.020960 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9639
Printed all single excitations greater than 0.199079
Printed all double excitations greater than 0.019167
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= 0.736224
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.693202 18.862984
2 0.736249 20.034351
Converged root to diff. -0.000024 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 2 -107.518797659264393
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.8630 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4278 %
Double Excitation Contribution (+/-): 0.1445 % / 0.4277 %
||T1||/||T2|| : 13.1817
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 | | 0.680778 |
| 7 3 | 1 1 | 16 | | 0.680778 |
+-----------------------------------------------------------------------------+
| 7 1 3 1 | 1 1 1 2 | 16 6 | (-) 131 | -0.004902 |
| 7 1 3 1 | 3 1 1 2 | 18 6 | (-) 133 | -0.004902 |
| 5 2 1 2 | 5 1 2 1 | 11 11 | (+) 241 | -0.004532 |
| 5 2 1 2 | 2 2 1 1 | 2 12 | (-) 255 | -0.006758 |
| 5 2 1 2 | 3 2 1 1 | 3 12 | (-) 256 | 0.003370 |
| 5 2 1 2 | 4 2 1 1 | 4 12 | (-) 257 | 0.005100 |
| 6 2 2 2 | 1 1 1 1 | 13 11 | (+) 243 | 0.004832 |
| 6 2 2 2 | 2 1 1 1 | 14 11 | (+) 244 | -0.003151 |
| 6 2 2 2 | 1 2 1 1 | 13 12 | (+) 266 | 0.003396 |
| 6 2 2 2 | 1 2 1 1 | 13 12 | (-) 266 | -0.004855 |
| 6 2 2 2 | 2 2 1 1 | 14 12 | (+) 267 | -0.004773 |
| 6 2 2 2 | 2 2 1 1 | 14 12 | (-) 267 | 0.007842 |
| 7 2 3 2 | 1 1 1 1 | 16 11 | (+) 246 | 0.007160 |
| 7 2 3 2 | 1 1 1 1 | 16 11 | (-) 246 | -0.011223 |
| 1 2 5 2 | 1 1 1 1 | 19 11 | (+) 249 | 0.003353 |
| 1 2 5 2 | 1 1 1 1 | 19 11 | (-) 249 | -0.003903 |
| 1 2 5 2 | 3 1 1 1 | 21 11 | (-) 251 | -0.013934 |
| 1 2 5 2 | 5 1 1 1 | 23 11 | (-) 253 | -0.011014 |
| 1 2 5 2 | 1 2 1 1 | 19 12 | (-) 272 | 0.003573 |
| 1 2 5 2 | 3 2 1 1 | 21 12 | (-) 274 | 0.003121 |
| 1 2 5 2 | 4 2 1 1 | 22 12 | (-) 275 | -0.008354 |
| 1 2 5 2 | 5 2 1 1 | 23 12 | (-) 276 | 0.004914 |
| 5 3 1 3 | 2 2 1 1 | 2 14 | (+) 301 | -0.004532 |
| 5 3 1 3 | 4 2 1 1 | 4 14 | (+) 303 | -0.004832 |
| 5 3 1 3 | 5 2 1 1 | 5 14 | (+) 304 | -0.003151 |
| 5 3 1 3 | 1 2 2 1 | 7 14 | (+) 306 | 0.007160 |
| 5 3 1 3 | 1 2 2 1 | 7 14 | (-) 306 | -0.011223 |
| 5 3 1 3 | 4 2 2 1 | 10 14 | (+) 309 | 0.003353 |
| 5 3 1 3 | 4 2 2 1 | 10 14 | (-) 309 | -0.003903 |
| 5 3 1 3 | 6 2 2 1 | 12 14 | (+) 311 | 0.009205 |
| 5 3 1 3 | 6 2 2 1 | 12 14 | (-) 311 | -0.011014 |
| 6 3 2 3 | 1 2 1 1 | 13 14 | (+) 312 | -0.007962 |
| 6 3 2 3 | 2 2 1 1 | 14 14 | (-) 313 | -0.013934 |
| 7 3 3 3 | 1 2 1 1 | 16 14 | (-) 315 | -0.006758 |
| 7 3 3 3 | 2 2 1 1 | 17 14 | (-) 316 | 0.003370 |
| 7 3 3 3 | 3 2 1 1 | 18 14 | (-) 317 | 0.005100 |
| 5 5 1 5 | 4 1 1 1 | 4 15 | (+) 326 | 0.003396 |
| 5 5 1 5 | 4 1 1 1 | 4 15 | (-) 326 | -0.004855 |
| 5 5 1 5 | 5 1 1 1 | 5 15 | (+) 327 | -0.004773 |
| 5 5 1 5 | 5 1 1 1 | 5 15 | (-) 327 | 0.007842 |
| 5 5 1 5 | 3 1 2 1 | 9 15 | (+) 331 | 0.006606 |
| 5 5 1 5 | 4 1 2 1 | 10 15 | (+) 332 | 0.004696 |
| 5 5 1 5 | 4 1 2 1 | 10 15 | (-) 332 | 0.003121 |
| 5 5 1 5 | 6 1 2 1 | 12 15 | (-) 334 | 0.003573 |
| 5 5 1 5 | 6 2 1 1 | 6 16 | (+) 351 | 0.003078 |
| 5 5 1 5 | 3 3 1 1 | 3 17 | (-) 371 | -0.004172 |
| 5 5 1 5 | 5 3 1 1 | 5 17 | (-) 373 | -0.004172 |
| 5 5 1 5 | 1 4 1 1 | 1 18 | (-) 392 | 0.005012 |
| 5 5 1 5 | 2 4 1 1 | 2 18 | (-) 393 | 0.003735 |
| 5 5 1 5 | 3 4 1 1 | 3 18 | (-) 394 | 0.005012 |
| 6 5 2 5 | 1 1 1 1 | 13 15 | (-) 335 | -0.008354 |
| 6 5 2 5 | 2 1 1 1 | 14 15 | (-) 336 | 0.004914 |
| 1 5 5 5 | 5 3 1 1 | 23 17 | (-) 391 | 0.003735 |
| 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 461 | -0.004888 |
| 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 462 | 0.004385 |
| 6 2 1 1 | 3 1 1 1 | 3 1 | (-) 463 | 0.004434 |
| 6 2 1 1 | 1 1 2 1 | 4 1 | (-) 464 | -0.004277 |
| 6 2 1 1 | 2 2 2 1 | 5 2 | (-) 480 | -0.003671 |
| 6 2 1 1 | 1 2 1 2 | 1 4 | (-) 506 | 0.007674 |
| 6 2 1 1 | 1 2 2 2 | 4 4 | (-) 509 | -0.007674 |
| 6 2 1 1 | 3 2 2 2 | 6 4 | (-) 511 | 0.003462 |
| 5 2 2 1 | 1 1 1 1 | 7 1 | (-) 467 | 0.011358 |
| 5 2 2 1 | 4 1 1 1 | 10 1 | (-) 470 | -0.011358 |
| 5 2 2 1 | 5 1 1 1 | 11 1 | (-) 471 | -0.006774 |
| 5 2 2 1 | 6 1 1 1 | 12 1 | (-) 472 | 0.005819 |
| 5 2 2 1 | 2 2 1 1 | 8 2 | (-) 483 | 0.003671 |
| 5 2 2 1 | 4 1 1 2 | 10 3 | (+) 500 | 0.003262 |
| 5 2 2 1 | 5 1 1 2 | 11 3 | (+) 501 | -0.003093 |
| 8 2 3 1 | 1 1 1 2 | 13 3 | (-) 503 | -0.004042 |
| 2 2 5 1 | 1 1 1 2 | 14 3 | (-) 504 | -0.003553 |
| 6 1 1 2 | 3 1 1 1 | 3 5 | (-) 523 | -0.004353 |
| 6 1 1 2 | 1 3 2 1 | 4 7 | (-) 554 | -0.003154 |
| 6 1 1 2 | 2 3 2 1 | 5 7 | (+) 555 | -0.003143 |
| 6 1 1 2 | 3 4 1 1 | 3 8 | (+) 568 | 0.003633 |
| 5 1 2 2 | 4 4 1 1 | 10 8 | (+) 575 | 0.004267 |
| 5 1 2 2 | 4 4 1 1 | 10 8 | (-) 575 | -0.006433 |
| 5 1 2 2 | 2 5 1 1 | 8 9 | (-) 588 | -0.009451 |
| 5 1 2 2 | 3 5 1 1 | 9 9 | (-) 589 | 0.003433 |
| 8 1 3 2 | 1 3 1 1 | 13 7 | (+) 563 | 0.004531 |
| 2 1 5 2 | 1 2 1 1 | 14 6 | (+) 549 | -0.007910 |
| 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | 0.007530 |
| 2 1 5 2 | 2 2 1 1 | 15 6 | (+) 550 | -0.003055 |
| 2 1 5 2 | 2 2 1 1 | 15 6 | (-) 550 | -0.004630 |
| 6 6 1 5 | 2 2 1 1 | 2 12 | (-) 627 | 0.009451 |
| 6 6 1 5 | 3 2 1 1 | 3 12 | (-) 628 | -0.003433 |
| 5 6 2 5 | 2 3 1 1 | 8 13 | (+) 648 | -0.003513 |
| 8 6 3 5 | 1 1 1 1 | 13 11 | (+) 623 | 0.007332 |
| 8 6 3 5 | 1 3 1 1 | 13 13 | (-) 653 | 0.005345 |
| 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 656 | -0.004888 |
| 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 657 | 0.004385 |
| 7 3 1 1 | 3 1 1 1 | 3 1 | (-) 658 | 0.004434 |
| 7 3 1 1 | 1 1 2 1 | 4 1 | (-) 659 | -0.004277 |
| 7 3 1 1 | 2 1 2 1 | 5 1 | (-) 660 | -0.011358 |
| 7 3 1 1 | 3 2 1 1 | 3 2 | (-) 673 | 0.003671 |
| 7 3 1 1 | 3 2 2 1 | 6 2 | (-) 676 | 0.003671 |
| 7 3 1 1 | 2 2 1 2 | 2 4 | (-) 702 | -0.007674 |
| 7 3 1 1 | 3 2 2 2 | 6 4 | (-) 706 | 0.003462 |
| 5 3 3 1 | 1 1 1 1 | 8 1 | (-) 663 | -0.011358 |
| 5 3 3 1 | 4 1 1 1 | 11 1 | (-) 666 | -0.006774 |
| 5 3 3 1 | 5 1 1 1 | 12 1 | (-) 667 | 0.005819 |
| 5 3 3 1 | 3 1 1 2 | 10 3 | (+) 695 | 0.003262 |
| 5 3 3 1 | 4 1 1 2 | 11 3 | (+) 696 | -0.003093 |
| 5 3 3 1 | 6 1 1 2 | 13 3 | (-) 698 | -0.004042 |
| 3 3 5 1 | 1 1 1 2 | 14 3 | (-) 699 | -0.007674 |
| 3 3 5 1 | 2 1 1 2 | 15 3 | (-) 700 | -0.003553 |
| 7 4 1 2 | 3 1 1 1 | 3 5 | (-) 718 | -0.004353 |
| 7 1 1 3 | 2 3 1 1 | 2 8 | (-) 762 | -0.003154 |
| 7 1 1 3 | 3 3 1 1 | 3 8 | (+) 763 | -0.003143 |
| 7 1 1 3 | 1 4 1 1 | 1 9 | (+) 776 | 0.003633 |
| 7 1 1 3 | 3 5 2 1 | 6 10 | (-) 796 | 0.009451 |
| 8 1 2 3 | 1 5 1 1 | 7 10 | (-) 797 | -0.003433 |
| 5 1 3 3 | 5 2 1 1 | 12 7 | (+) 757 | -0.007910 |
| 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | 0.007530 |
| 5 1 3 3 | 6 2 1 1 | 13 7 | (+) 758 | -0.003055 |
| 5 1 3 3 | 6 2 1 1 | 13 7 | (-) 758 | -0.004630 |
| 5 1 3 3 | 4 3 1 1 | 11 8 | (+) 771 | 0.004531 |
| 5 1 3 3 | 1 4 1 1 | 8 9 | (+) 783 | 0.004267 |
| 5 1 3 3 | 1 4 1 1 | 8 9 | (-) 783 | -0.006433 |
| 3 1 5 3 | 1 1 1 1 | 14 6 | (-) 744 | 0.009451 |
| 3 1 5 3 | 2 1 1 1 | 15 6 | (-) 745 | -0.003433 |
| 3 1 5 3 | 2 4 1 1 | 15 9 | (+) 790 | -0.007332 |
| 5 7 3 5 | 2 3 1 1 | 9 13 | (+) 844 | -0.003513 |
| 5 7 3 5 | 6 3 1 1 | 13 13 | (-) 848 | 0.005345 |
| 6 4 3 1 | 1 1 1 2 | 6 2 | (+) 865 | -0.004832 |
| 4 3 5 2 | 1 2 1 1 | 9 4 | (+) 886 | -0.004832 |
| 8 2 1 3 | 1 1 2 1 | 2 5 | (+) 888 | -0.009205 |
| 8 2 1 3 | 1 2 1 1 | 1 6 | (+) 896 | -0.004696 |
| 7 2 2 3 | 1 1 1 1 | 3 5 | (+) 889 | 0.007962 |
| 6 2 3 3 | 2 2 1 1 | 7 6 | (+) 902 | -0.003078 |
| 4 2 5 3 | 1 1 1 1 | 9 5 | (+) 895 | -0.006606 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9653
Printed all single excitations greater than 0.199427
Printed all double excitations greater than 0.003026
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.0344 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3826 %
Double Excitation Contribution (+/-): 0.1222 % / 0.4952 %
||T1||/||T2|| : 12.6875
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 | | -0.690820 |
| 7 3 | 1 1 | 16 | | 0.690820 |
+-----------------------------------------------------------------------------+
| 6 1 2 1 | 1 2 1 2 | 13 7 | (-) 151 | -0.003178 |
| 6 1 2 1 | 3 2 1 2 | 15 7 | (-) 153 | 0.003178 |
| 7 1 3 1 | 1 1 1 2 | 16 6 | (-) 131 | 0.003348 |
| 7 1 3 1 | 3 1 1 2 | 18 6 | (-) 133 | -0.003348 |
| 5 2 1 2 | 5 1 2 1 | 11 11 | (+) 241 | 0.004749 |
| 5 2 1 2 | 6 1 2 1 | 12 11 | (-) 242 | -0.003545 |
| 5 2 1 2 | 1 2 1 1 | 1 12 | (-) 254 | -0.010243 |
| 5 2 1 2 | 2 2 1 1 | 2 12 | (-) 255 | 0.010444 |
| 5 2 1 2 | 4 2 1 1 | 4 12 | (-) 257 | -0.005718 |
| 6 2 2 2 | 1 1 1 1 | 13 11 | (+) 243 | -0.004935 |
| 6 2 2 2 | 2 1 1 1 | 14 11 | (+) 244 | 0.003200 |
| 6 2 2 2 | 1 2 1 1 | 13 12 | (+) 266 | -0.003987 |
| 6 2 2 2 | 1 2 1 1 | 13 12 | (-) 266 | 0.004299 |
| 6 2 2 2 | 2 2 1 1 | 14 12 | (+) 267 | 0.004759 |
| 6 2 2 2 | 2 2 1 1 | 14 12 | (-) 267 | -0.007634 |
| 7 2 3 2 | 1 1 1 1 | 16 11 | (+) 246 | -0.007720 |
| 7 2 3 2 | 1 1 1 1 | 16 11 | (-) 246 | 0.012658 |
| 7 2 3 2 | 3 2 1 1 | 18 12 | (-) 271 | 0.003228 |
| 1 2 5 2 | 1 1 1 1 | 19 11 | (+) 249 | -0.003256 |
| 1 2 5 2 | 1 1 1 1 | 19 11 | (-) 249 | 0.004150 |
| 1 2 5 2 | 3 1 1 1 | 21 11 | (-) 251 | 0.014326 |
| 1 2 5 2 | 5 1 1 1 | 23 11 | (-) 253 | 0.011277 |
| 1 2 5 2 | 1 2 1 1 | 19 12 | (-) 272 | -0.003519 |
| 1 2 5 2 | 2 2 1 1 | 20 12 | (-) 273 | 0.008776 |
| 1 2 5 2 | 3 2 1 1 | 21 12 | (-) 274 | 0.005670 |
| 1 2 5 2 | 4 2 1 1 | 22 12 | (-) 275 | 0.006671 |
| 1 2 5 2 | 5 2 1 1 | 23 12 | (-) 276 | -0.005474 |
| 5 3 1 3 | 2 2 1 1 | 2 14 | (+) 301 | -0.004749 |
| 5 3 1 3 | 3 2 1 1 | 3 14 | (-) 302 | 0.003545 |
| 5 3 1 3 | 4 2 1 1 | 4 14 | (+) 303 | -0.004935 |
| 5 3 1 3 | 5 2 1 1 | 5 14 | (+) 304 | -0.003200 |
| 5 3 1 3 | 1 2 2 1 | 7 14 | (+) 306 | 0.007720 |
| 5 3 1 3 | 1 2 2 1 | 7 14 | (-) 306 | -0.012658 |
| 5 3 1 3 | 4 2 2 1 | 10 14 | (+) 309 | 0.003256 |
| 5 3 1 3 | 4 2 2 1 | 10 14 | (-) 309 | -0.004150 |
| 5 3 1 3 | 6 2 2 1 | 12 14 | (+) 311 | 0.008896 |
| 5 3 1 3 | 6 2 2 1 | 12 14 | (-) 311 | -0.011277 |
| 6 3 2 3 | 1 2 1 1 | 13 14 | (-) 312 | 0.010243 |
| 6 3 2 3 | 2 2 1 1 | 14 14 | (-) 313 | -0.014326 |
| 7 3 3 3 | 2 1 1 1 | 17 13 | (-) 293 | 0.003735 |
| 7 3 3 3 | 1 2 1 1 | 16 14 | (-) 315 | -0.010444 |
| 7 3 3 3 | 3 2 1 1 | 18 14 | (-) 317 | 0.005718 |
| 5 5 1 5 | 4 1 1 1 | 4 15 | (+) 326 | 0.003987 |
| 5 5 1 5 | 4 1 1 1 | 4 15 | (-) 326 | -0.004299 |
| 5 5 1 5 | 5 1 1 1 | 5 15 | (+) 327 | -0.004759 |
| 5 5 1 5 | 5 1 1 1 | 5 15 | (-) 327 | 0.007634 |
| 5 5 1 5 | 3 1 2 1 | 9 15 | (+) 331 | 0.004234 |
| 5 5 1 5 | 3 1 2 1 | 9 15 | (-) 331 | -0.008776 |
| 5 5 1 5 | 4 1 2 1 | 10 15 | (+) 332 | -0.003586 |
| 5 5 1 5 | 4 1 2 1 | 10 15 | (-) 332 | -0.005670 |
| 5 5 1 5 | 5 1 2 1 | 11 15 | (-) 333 | -0.003228 |
| 5 5 1 5 | 6 1 2 1 | 12 15 | (-) 334 | 0.003519 |
| 5 5 1 5 | 6 2 1 1 | 6 16 | (-) 351 | -0.003735 |
| 5 5 1 5 | 3 3 1 1 | 3 17 | (-) 371 | 0.003794 |
| 5 5 1 5 | 5 3 1 1 | 5 17 | (-) 373 | -0.003794 |
| 5 5 1 5 | 1 4 1 1 | 1 18 | (-) 392 | -0.004733 |
| 5 5 1 5 | 2 4 1 1 | 2 18 | (-) 393 | 0.003243 |
| 5 5 1 5 | 3 4 1 1 | 3 18 | (-) 394 | 0.004733 |
| 6 5 2 5 | 1 1 1 1 | 13 15 | (-) 335 | -0.006671 |
| 6 5 2 5 | 2 1 1 1 | 14 15 | (-) 336 | 0.005474 |
| 1 5 5 5 | 5 3 1 1 | 23 17 | (-) 391 | -0.003243 |
| 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 461 | 0.005062 |
| 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 462 | -0.004494 |
| 6 2 1 1 | 3 1 1 1 | 3 1 | (-) 463 | -0.004606 |
| 6 2 1 1 | 1 1 2 1 | 4 1 | (-) 464 | 0.004199 |
| 6 2 1 1 | 2 2 2 1 | 5 2 | (-) 480 | 0.003585 |
| 6 2 1 1 | 1 2 1 2 | 1 4 | (-) 506 | -0.007874 |
| 6 2 1 1 | 3 2 2 2 | 6 4 | (-) 511 | -0.003990 |
| 5 2 2 1 | 1 1 1 1 | 7 1 | (-) 467 | -0.011640 |
| 5 2 2 1 | 4 1 1 1 | 10 1 | (-) 470 | 0.007220 |
| 5 2 2 1 | 5 1 1 1 | 11 1 | (-) 471 | 0.006752 |
| 5 2 2 1 | 6 1 1 1 | 12 1 | (-) 472 | -0.006069 |
| 5 2 2 1 | 4 1 1 2 | 10 3 | (+) 500 | -0.003537 |
| 5 2 2 1 | 5 1 1 2 | 11 3 | (+) 501 | 0.003454 |
| 8 2 3 1 | 1 1 1 2 | 13 3 | (-) 503 | 0.004145 |
| 2 2 5 1 | 1 1 1 2 | 14 3 | (-) 504 | 0.004364 |
| 6 1 1 2 | 3 1 1 1 | 3 5 | (-) 523 | 0.004025 |
| 6 1 1 2 | 1 3 2 1 | 4 7 | (-) 554 | 0.003218 |
| 6 1 1 2 | 3 4 1 1 | 3 8 | (+) 568 | -0.003477 |
| 5 1 2 2 | 3 4 1 1 | 9 8 | (-) 574 | 0.005393 |
| 5 1 2 2 | 4 4 1 1 | 10 8 | (+) 575 | -0.004231 |
| 5 1 2 2 | 4 4 1 1 | 10 8 | (-) 575 | 0.006670 |
| 5 1 2 2 | 1 5 1 1 | 7 9 | (-) 587 | 0.003326 |
| 5 1 2 2 | 2 5 1 1 | 8 9 | (-) 588 | 0.009261 |
| 5 1 2 2 | 3 5 1 1 | 9 9 | (-) 589 | -0.003364 |
| 8 1 3 2 | 1 2 1 1 | 13 6 | (-) 548 | -0.004043 |
| 8 1 3 2 | 1 3 1 1 | 13 7 | (+) 563 | -0.004130 |
| 2 1 5 2 | 1 2 1 1 | 14 6 | (+) 549 | 0.007799 |
| 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | -0.009522 |
| 2 1 5 2 | 2 2 1 1 | 15 6 | (+) 550 | 0.004032 |
| 2 1 5 2 | 2 2 1 1 | 15 6 | (-) 550 | 0.005519 |
| 5 6 2 5 | 2 3 1 1 | 8 13 | (+) 648 | 0.003326 |
| 8 6 3 5 | 1 1 1 1 | 13 11 | (-) 623 | -0.003801 |
| 8 6 3 5 | 1 3 1 1 | 13 13 | (-) 653 | -0.005256 |
| 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 656 | -0.005062 |
| 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 657 | 0.004494 |
| 7 3 1 1 | 3 1 1 1 | 3 1 | (-) 658 | 0.004606 |
| 7 3 1 1 | 1 1 2 1 | 4 1 | (-) 659 | -0.004199 |
| 7 3 1 1 | 2 1 2 1 | 5 1 | (-) 660 | -0.007220 |
| 7 3 1 1 | 3 2 2 1 | 6 2 | (-) 676 | 0.003585 |
| 7 3 1 1 | 2 2 1 2 | 2 4 | (-) 702 | -0.007874 |
| 7 3 1 1 | 3 2 2 2 | 6 4 | (-) 706 | 0.003990 |
| 5 3 3 1 | 1 1 1 1 | 8 1 | (-) 663 | -0.011640 |
| 5 3 3 1 | 4 1 1 1 | 11 1 | (-) 666 | -0.006752 |
| 5 3 3 1 | 5 1 1 1 | 12 1 | (-) 667 | 0.006069 |
| 5 3 3 1 | 3 1 1 2 | 10 3 | (+) 695 | 0.003537 |
| 5 3 3 1 | 4 1 1 2 | 11 3 | (+) 696 | -0.003454 |
| 5 3 3 1 | 6 1 1 2 | 13 3 | (-) 698 | -0.004145 |
| 3 3 5 1 | 2 1 1 2 | 15 3 | (-) 700 | -0.004364 |
| 7 4 1 2 | 3 1 1 1 | 3 5 | (-) 718 | -0.004025 |
| 7 1 1 3 | 3 2 2 1 | 6 7 | (-) 751 | 0.004043 |
| 7 1 1 3 | 2 3 1 1 | 2 8 | (-) 762 | -0.003218 |
| 7 1 1 3 | 1 4 1 1 | 1 9 | (+) 776 | 0.003477 |
| 7 1 1 3 | 2 4 1 1 | 2 9 | (-) 777 | -0.005393 |
| 7 1 1 3 | 3 5 2 1 | 6 10 | (-) 796 | 0.009261 |
| 8 1 2 3 | 1 5 1 1 | 7 10 | (-) 797 | -0.003364 |
| 5 1 3 3 | 4 1 1 1 | 11 6 | (-) 741 | -0.003801 |
| 5 1 3 3 | 5 2 1 1 | 12 7 | (+) 757 | -0.007799 |
| 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | 0.009522 |
| 5 1 3 3 | 6 2 1 1 | 13 7 | (+) 758 | -0.004032 |
| 5 1 3 3 | 6 2 1 1 | 13 7 | (-) 758 | -0.005519 |
| 5 1 3 3 | 4 3 1 1 | 11 8 | (+) 771 | 0.004130 |
| 5 1 3 3 | 1 4 1 1 | 8 9 | (+) 783 | 0.004231 |
| 5 1 3 3 | 1 4 1 1 | 8 9 | (-) 783 | -0.006670 |
| 3 1 5 3 | 2 4 1 1 | 15 9 | (-) 790 | 0.003326 |
| 5 7 3 5 | 2 3 1 1 | 9 13 | (+) 844 | -0.003326 |
| 5 7 3 5 | 6 3 1 1 | 13 13 | (-) 848 | 0.005256 |
| 6 4 3 1 | 1 1 1 2 | 6 2 | (+) 865 | -0.004655 |
| 6 4 3 1 | 1 1 1 2 | 6 2 | (-) 865 | -0.006994 |
| 6 4 3 1 | 2 1 1 2 | 7 2 | (-) 866 | -0.005220 |
| 7 3 2 2 | 1 1 1 1 | 3 3 | (+) 871 | -0.003148 |
| 7 3 2 2 | 1 1 1 1 | 3 3 | (-) 871 | -0.006574 |
| 4 3 5 2 | 1 2 1 1 | 9 4 | (+) 886 | 0.004655 |
| 4 3 5 2 | 1 2 1 1 | 9 4 | (-) 886 | 0.006994 |
| 8 2 1 3 | 1 1 1 1 | 1 5 | (-) 887 | 0.005220 |
| 8 2 1 3 | 1 1 2 1 | 2 5 | (+) 888 | 0.008896 |
| 8 2 1 3 | 1 2 1 1 | 1 6 | (+) 896 | -0.003586 |
| 6 2 3 3 | 1 1 1 1 | 6 5 | (+) 892 | 0.003148 |
| 6 2 3 3 | 1 1 1 1 | 6 5 | (-) 892 | 0.006574 |
| 4 2 5 3 | 1 1 1 1 | 9 5 | (+) 895 | 0.004234 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9796
Printed all single excitations greater than 0.199382
Printed all double excitations greater than 0.003143
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.693202
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.693195 18.862799
Converged root to diff. 0.000007 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 1 -107.561851402387546
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.8628 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4278 %
Double Excitation Contribution (+/-): 0.1445 % / 0.4277 %
||T1||/||T2|| : 13.1817
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 | | 0.680778 |
| 7 3 | 1 1 | 16 | | 0.680778 |
+-----------------------------------------------------------------------------+
| 7 1 3 1 | 1 1 1 2 | 16 6 | (-) 131 | -0.004902 |
| 7 1 3 1 | 3 1 1 2 | 18 6 | (-) 133 | -0.004902 |
| 5 2 1 2 | 5 1 2 1 | 11 11 | (+) 241 | -0.004532 |
| 5 2 1 2 | 2 2 1 1 | 2 12 | (-) 255 | -0.006758 |
| 5 2 1 2 | 3 2 1 1 | 3 12 | (-) 256 | 0.003370 |
| 5 2 1 2 | 4 2 1 1 | 4 12 | (-) 257 | 0.005100 |
| 6 2 2 2 | 1 1 1 1 | 13 11 | (+) 243 | 0.004832 |
| 6 2 2 2 | 2 1 1 1 | 14 11 | (+) 244 | -0.003151 |
| 6 2 2 2 | 1 2 1 1 | 13 12 | (+) 266 | 0.003396 |
| 6 2 2 2 | 1 2 1 1 | 13 12 | (-) 266 | -0.004855 |
| 6 2 2 2 | 2 2 1 1 | 14 12 | (+) 267 | -0.004773 |
| 6 2 2 2 | 2 2 1 1 | 14 12 | (-) 267 | 0.007842 |
| 7 2 3 2 | 1 1 1 1 | 16 11 | (+) 246 | 0.007160 |
| 7 2 3 2 | 1 1 1 1 | 16 11 | (-) 246 | -0.011223 |
| 1 2 5 2 | 1 1 1 1 | 19 11 | (+) 249 | 0.003353 |
| 1 2 5 2 | 1 1 1 1 | 19 11 | (-) 249 | -0.003903 |
| 1 2 5 2 | 3 1 1 1 | 21 11 | (-) 251 | -0.013934 |
| 1 2 5 2 | 5 1 1 1 | 23 11 | (-) 253 | -0.011014 |
| 1 2 5 2 | 1 2 1 1 | 19 12 | (-) 272 | 0.003573 |
| 1 2 5 2 | 3 2 1 1 | 21 12 | (-) 274 | 0.003121 |
| 1 2 5 2 | 4 2 1 1 | 22 12 | (-) 275 | -0.008354 |
| 1 2 5 2 | 5 2 1 1 | 23 12 | (-) 276 | 0.004914 |
| 5 3 1 3 | 2 2 1 1 | 2 14 | (+) 301 | -0.004532 |
| 5 3 1 3 | 4 2 1 1 | 4 14 | (+) 303 | -0.004832 |
| 5 3 1 3 | 5 2 1 1 | 5 14 | (+) 304 | -0.003151 |
| 5 3 1 3 | 1 2 2 1 | 7 14 | (+) 306 | 0.007160 |
| 5 3 1 3 | 1 2 2 1 | 7 14 | (-) 306 | -0.011223 |
| 5 3 1 3 | 4 2 2 1 | 10 14 | (+) 309 | 0.003353 |
| 5 3 1 3 | 4 2 2 1 | 10 14 | (-) 309 | -0.003903 |
| 5 3 1 3 | 6 2 2 1 | 12 14 | (+) 311 | 0.009205 |
| 5 3 1 3 | 6 2 2 1 | 12 14 | (-) 311 | -0.011014 |
| 6 3 2 3 | 1 2 1 1 | 13 14 | (+) 312 | -0.007962 |
| 6 3 2 3 | 2 2 1 1 | 14 14 | (-) 313 | -0.013934 |
| 7 3 3 3 | 1 2 1 1 | 16 14 | (-) 315 | -0.006758 |
| 7 3 3 3 | 2 2 1 1 | 17 14 | (-) 316 | 0.003370 |
| 7 3 3 3 | 3 2 1 1 | 18 14 | (-) 317 | 0.005100 |
| 5 5 1 5 | 4 1 1 1 | 4 15 | (+) 326 | 0.003396 |
| 5 5 1 5 | 4 1 1 1 | 4 15 | (-) 326 | -0.004855 |
| 5 5 1 5 | 5 1 1 1 | 5 15 | (+) 327 | -0.004773 |
| 5 5 1 5 | 5 1 1 1 | 5 15 | (-) 327 | 0.007842 |
| 5 5 1 5 | 3 1 2 1 | 9 15 | (+) 331 | 0.006606 |
| 5 5 1 5 | 4 1 2 1 | 10 15 | (+) 332 | 0.004696 |
| 5 5 1 5 | 4 1 2 1 | 10 15 | (-) 332 | 0.003121 |
| 5 5 1 5 | 6 1 2 1 | 12 15 | (-) 334 | 0.003573 |
| 5 5 1 5 | 6 2 1 1 | 6 16 | (+) 351 | 0.003078 |
| 5 5 1 5 | 3 3 1 1 | 3 17 | (-) 371 | -0.004172 |
| 5 5 1 5 | 5 3 1 1 | 5 17 | (-) 373 | -0.004172 |
| 5 5 1 5 | 1 4 1 1 | 1 18 | (-) 392 | 0.005012 |
| 5 5 1 5 | 2 4 1 1 | 2 18 | (-) 393 | 0.003735 |
| 5 5 1 5 | 3 4 1 1 | 3 18 | (-) 394 | 0.005012 |
| 6 5 2 5 | 1 1 1 1 | 13 15 | (-) 335 | -0.008354 |
| 6 5 2 5 | 2 1 1 1 | 14 15 | (-) 336 | 0.004914 |
| 1 5 5 5 | 5 3 1 1 | 23 17 | (-) 391 | 0.003735 |
| 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 461 | -0.004888 |
| 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 462 | 0.004385 |
| 6 2 1 1 | 3 1 1 1 | 3 1 | (-) 463 | 0.004434 |
| 6 2 1 1 | 1 1 2 1 | 4 1 | (-) 464 | -0.004277 |
| 6 2 1 1 | 2 2 2 1 | 5 2 | (-) 480 | -0.003671 |
| 6 2 1 1 | 1 2 1 2 | 1 4 | (-) 506 | 0.007674 |
| 6 2 1 1 | 1 2 2 2 | 4 4 | (-) 509 | -0.007674 |
| 6 2 1 1 | 3 2 2 2 | 6 4 | (-) 511 | 0.003462 |
| 5 2 2 1 | 1 1 1 1 | 7 1 | (-) 467 | 0.011358 |
| 5 2 2 1 | 4 1 1 1 | 10 1 | (-) 470 | -0.011358 |
| 5 2 2 1 | 5 1 1 1 | 11 1 | (-) 471 | -0.006774 |
| 5 2 2 1 | 6 1 1 1 | 12 1 | (-) 472 | 0.005819 |
| 5 2 2 1 | 2 2 1 1 | 8 2 | (-) 483 | 0.003671 |
| 5 2 2 1 | 4 1 1 2 | 10 3 | (+) 500 | 0.003262 |
| 5 2 2 1 | 5 1 1 2 | 11 3 | (+) 501 | -0.003093 |
| 8 2 3 1 | 1 1 1 2 | 13 3 | (-) 503 | -0.004042 |
| 2 2 5 1 | 1 1 1 2 | 14 3 | (-) 504 | -0.003553 |
| 6 1 1 2 | 3 1 1 1 | 3 5 | (-) 523 | -0.004353 |
| 6 1 1 2 | 1 3 2 1 | 4 7 | (-) 554 | -0.003154 |
| 6 1 1 2 | 2 3 2 1 | 5 7 | (+) 555 | -0.003143 |
| 6 1 1 2 | 3 4 1 1 | 3 8 | (+) 568 | 0.003633 |
| 5 1 2 2 | 4 4 1 1 | 10 8 | (+) 575 | 0.004267 |
| 5 1 2 2 | 4 4 1 1 | 10 8 | (-) 575 | -0.006433 |
| 5 1 2 2 | 2 5 1 1 | 8 9 | (-) 588 | -0.009451 |
| 5 1 2 2 | 3 5 1 1 | 9 9 | (-) 589 | 0.003433 |
| 8 1 3 2 | 1 3 1 1 | 13 7 | (+) 563 | 0.004531 |
| 2 1 5 2 | 1 2 1 1 | 14 6 | (+) 549 | -0.007910 |
| 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | 0.007530 |
| 2 1 5 2 | 2 2 1 1 | 15 6 | (+) 550 | -0.003055 |
| 2 1 5 2 | 2 2 1 1 | 15 6 | (-) 550 | -0.004630 |
| 6 6 1 5 | 2 2 1 1 | 2 12 | (-) 627 | 0.009451 |
| 6 6 1 5 | 3 2 1 1 | 3 12 | (-) 628 | -0.003433 |
| 5 6 2 5 | 2 3 1 1 | 8 13 | (+) 648 | -0.003513 |
| 8 6 3 5 | 1 1 1 1 | 13 11 | (+) 623 | 0.007332 |
| 8 6 3 5 | 1 3 1 1 | 13 13 | (-) 653 | 0.005345 |
| 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 656 | -0.004888 |
| 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 657 | 0.004385 |
| 7 3 1 1 | 3 1 1 1 | 3 1 | (-) 658 | 0.004434 |
| 7 3 1 1 | 1 1 2 1 | 4 1 | (-) 659 | -0.004277 |
| 7 3 1 1 | 2 1 2 1 | 5 1 | (-) 660 | -0.011358 |
| 7 3 1 1 | 3 2 1 1 | 3 2 | (-) 673 | 0.003671 |
| 7 3 1 1 | 3 2 2 1 | 6 2 | (-) 676 | 0.003671 |
| 7 3 1 1 | 2 2 1 2 | 2 4 | (-) 702 | -0.007674 |
| 7 3 1 1 | 3 2 2 2 | 6 4 | (-) 706 | 0.003462 |
| 5 3 3 1 | 1 1 1 1 | 8 1 | (-) 663 | -0.011358 |
| 5 3 3 1 | 4 1 1 1 | 11 1 | (-) 666 | -0.006774 |
| 5 3 3 1 | 5 1 1 1 | 12 1 | (-) 667 | 0.005819 |
| 5 3 3 1 | 3 1 1 2 | 10 3 | (+) 695 | 0.003262 |
| 5 3 3 1 | 4 1 1 2 | 11 3 | (+) 696 | -0.003093 |
| 5 3 3 1 | 6 1 1 2 | 13 3 | (-) 698 | -0.004042 |
| 3 3 5 1 | 1 1 1 2 | 14 3 | (-) 699 | -0.007674 |
| 3 3 5 1 | 2 1 1 2 | 15 3 | (-) 700 | -0.003553 |
| 7 4 1 2 | 3 1 1 1 | 3 5 | (-) 718 | -0.004353 |
| 7 1 1 3 | 2 3 1 1 | 2 8 | (-) 762 | -0.003154 |
| 7 1 1 3 | 3 3 1 1 | 3 8 | (+) 763 | -0.003143 |
| 7 1 1 3 | 1 4 1 1 | 1 9 | (+) 776 | 0.003633 |
| 7 1 1 3 | 3 5 2 1 | 6 10 | (-) 796 | 0.009451 |
| 8 1 2 3 | 1 5 1 1 | 7 10 | (-) 797 | -0.003433 |
| 5 1 3 3 | 5 2 1 1 | 12 7 | (+) 757 | -0.007910 |
| 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | 0.007530 |
| 5 1 3 3 | 6 2 1 1 | 13 7 | (+) 758 | -0.003055 |
| 5 1 3 3 | 6 2 1 1 | 13 7 | (-) 758 | -0.004630 |
| 5 1 3 3 | 4 3 1 1 | 11 8 | (+) 771 | 0.004531 |
| 5 1 3 3 | 1 4 1 1 | 8 9 | (+) 783 | 0.004267 |
| 5 1 3 3 | 1 4 1 1 | 8 9 | (-) 783 | -0.006433 |
| 3 1 5 3 | 1 1 1 1 | 14 6 | (-) 744 | 0.009451 |
| 3 1 5 3 | 2 1 1 1 | 15 6 | (-) 745 | -0.003433 |
| 3 1 5 3 | 2 4 1 1 | 15 9 | (+) 790 | -0.007332 |
| 5 7 3 5 | 2 3 1 1 | 9 13 | (+) 844 | -0.003513 |
| 5 7 3 5 | 6 3 1 1 | 13 13 | (-) 848 | 0.005345 |
| 6 4 3 1 | 1 1 1 2 | 6 2 | (+) 865 | -0.004832 |
| 4 3 5 2 | 1 2 1 1 | 9 4 | (+) 886 | -0.004832 |
| 8 2 1 3 | 1 1 2 1 | 2 5 | (+) 888 | -0.009205 |
| 8 2 1 3 | 1 2 1 1 | 1 6 | (+) 896 | -0.004696 |
| 7 2 2 3 | 1 1 1 1 | 3 5 | (+) 889 | 0.007962 |
| 6 2 3 3 | 2 2 1 1 | 7 6 | (+) 902 | -0.003078 |
| 4 2 5 3 | 1 1 1 1 | 9 5 | (+) 895 | -0.006606 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9653
Printed all single excitations greater than 0.199427
Printed all double excitations greater than 0.003026
*******************************************************************************
--------------------------
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= 1.099354
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6000165048 16.3272796445
2 0.9339731620 25.4147025533
3 1.0966734692 29.8420031228
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -107.655030044522604
@@ 6 2 -107.321073387314044
@@ 6 3 -107.158373080144486
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.3273 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9443 %
Double Excitation Contribution : 5.0557 %
||T1||/||T2|| : 4.3336
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 | | 0.963463 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.123363 |
| 1 1 5 2 | 1 4 1 1 | 19 8 | 180 | -0.050018 |
| 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.080979 |
| 5 6 1 5 | 5 2 1 1 | 5 12 | 258 | -0.053514 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9774
Printed all single excitations greater than 0.194879
Printed all double excitations greater than 0.044970
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.4147 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0130 %
Double Excitation Contribution : 4.9870 %
||T1||/||T2|| : 4.3649
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 | | 0.971094 |
+-----------------------------------------------------------------------------+
| 6 1 2 2 | 2 5 1 1 | 14 9 | 198 | 0.081411 |
| 1 1 5 2 | 3 3 1 1 | 21 7 | 159 | 0.077698 |
| 5 6 1 5 | 5 2 1 1 | 5 12 | 258 | 0.065971 |
| 1 6 5 5 | 2 1 1 1 | 20 11 | 250 | -0.066766 |
| 5 5 2 5 | 6 4 1 1 | 12 18 | 566 | -0.054970 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9836
Printed all single excitations greater than 0.194949
Printed all double excitations greater than 0.044663
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.8420 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2966 %
Double Excitation Contribution : 5.7034 %
||T1||/||T2|| : 4.0661
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 | | 0.967016 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 2 2 1 2 | 20 4 | 89 | 0.066410 |
| 6 1 1 1 | 3 4 2 2 | 6 9 | 425 | 0.077218 |
| 5 1 2 1 | 5 4 1 2 | 11 9 | 430 | 0.060359 |
| 8 1 3 1 | 1 4 1 2 | 13 9 | 432 | 0.052843 |
| 2 1 5 1 | 2 5 1 1 | 15 5 | 374 | 0.064541 |
| 2 1 5 1 | 2 4 1 2 | 15 9 | 434 | 0.095138 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9824
Printed all single excitations greater than 0.194213
Printed all double excitations greater than 0.047764
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= 1.096673
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.600015 16.327245
2 0.933973 25.414687
3 1.096675 29.842035
Converged root to diff. -0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 3 -107.158371925438374
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.3272 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9443 %
Double Excitation Contribution : 5.0557 %
||T1||/||T2|| : 4.3336
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 | | 0.963463 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.123363 |
| 1 1 5 2 | 1 4 1 1 | 19 8 | 180 | -0.050018 |
| 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.080979 |
| 5 6 1 5 | 5 2 1 1 | 5 12 | 258 | -0.053514 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9774
Printed all single excitations greater than 0.194879
Printed all double excitations greater than 0.044970
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.4147 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0130 %
Double Excitation Contribution : 4.9870 %
||T1||/||T2|| : 4.3649
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 | | 0.971094 |
+-----------------------------------------------------------------------------+
| 6 1 2 2 | 2 5 1 1 | 14 9 | 198 | 0.081411 |
| 1 1 5 2 | 3 3 1 1 | 21 7 | 159 | 0.077698 |
| 5 6 1 5 | 5 2 1 1 | 5 12 | 258 | 0.065971 |
| 1 6 5 5 | 2 1 1 1 | 20 11 | 250 | -0.066766 |
| 5 5 2 5 | 6 4 1 1 | 12 18 | 566 | -0.054970 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9836
Printed all single excitations greater than 0.194949
Printed all double excitations greater than 0.044663
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.8420 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2966 %
Double Excitation Contribution : 5.7034 %
||T1||/||T2|| : 4.0661
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 | | 0.967016 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 2 2 1 2 | 20 4 | 89 | 0.066410 |
| 6 1 1 1 | 3 4 2 2 | 6 9 | 425 | 0.077218 |
| 5 1 2 1 | 5 4 1 2 | 11 9 | 430 | 0.060359 |
| 8 1 3 1 | 1 4 1 2 | 13 9 | 432 | 0.052843 |
| 2 1 5 1 | 2 5 1 1 | 15 5 | 374 | 0.064541 |
| 2 1 5 1 | 2 4 1 2 | 15 9 | 434 | 0.095138 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9824
Printed all single excitations greater than 0.194213
Printed all double excitations greater than 0.047764
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= 0.933973
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.599989 16.326538
2 0.933982 25.414943
Converged root to diff. -0.000009 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 2 -107.321064552026442
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.3265 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9797 %
Double Excitation Contribution : 5.0203 %
||T1||/||T2|| : 4.3496
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 | | 0.963650 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.122766 |
| 1 1 5 2 | 1 4 1 1 | 19 8 | 180 | -0.049938 |
| 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.080526 |
| 5 6 1 5 | 5 2 1 1 | 5 12 | 258 | -0.053340 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9775
Printed all single excitations greater than 0.194915
Printed all double excitations greater than 0.044812
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.4149 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0472 %
Double Excitation Contribution : 4.9528 %
||T1||/||T2|| : 4.3807
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 | | 0.971280 |
+-----------------------------------------------------------------------------+
| 6 1 2 2 | 2 5 1 1 | 14 9 | 198 | 0.080968 |
| 1 1 5 2 | 3 3 1 1 | 21 7 | 159 | 0.077313 |
| 5 6 1 5 | 5 2 1 1 | 5 12 | 258 | 0.065641 |
| 1 6 5 5 | 2 1 1 1 | 20 11 | 250 | -0.066522 |
| 5 5 2 5 | 6 4 1 1 | 12 18 | 566 | -0.054738 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9837
Printed all single excitations greater than 0.194984
Printed all double excitations greater than 0.044510
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.599989
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.599958 16.325678
Converged root to diff. 0.000032 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 1 -107.655088897537027
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.3257 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0414 %
Double Excitation Contribution : 4.9586 %
||T1||/||T2|| : 4.3780
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 | | 0.963976 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.121725 |
| 1 1 5 2 | 1 4 1 1 | 19 8 | 180 | -0.049782 |
| 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.079752 |
| 5 6 1 5 | 5 2 1 1 | 5 12 | 258 | -0.053034 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9776
Printed all single excitations greater than 0.194978
Printed all double excitations greater than 0.044536
*******************************************************************************
--------------------------
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= 1.085289
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5367146628 14.6047488995
2 0.9189387949 25.0055966136
3 1.0832795546 29.4775361660
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -107.718331886567512
@@ 6 2 -107.336107754420809
@@ 6 3 -107.171766994765463
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.6047 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9443 %
Double Excitation Contribution (+/-): 0.2093 % / 0.8464 %
||T1||/||T2|| : 9.6813
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 | | 0.978922 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | 0.023053 |
| 1 1 5 2 | 4 5 1 1 | 22 9 | (-) 206 | 0.043276 |
| 5 4 1 3 | 6 1 2 1 | 12 10 | (-) 219 | -0.022951 |
| 5 6 1 5 | 5 2 1 1 | 5 12 | (-) 258 | -0.025248 |
| 7 1 2 3 | 2 4 1 1 | 4 9 | (+) 780 | -0.023935 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9810
Printed all single excitations greater than 0.198942
Printed all double excitations greater than 0.020549
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.0056 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7206 %
Double Excitation Contribution (+/-): 0.1861 % / 1.0933 %
||T1||/||T2|| : 8.7840
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 | | 0.983652 |
+-----------------------------------------------------------------------------+
| 6 1 2 2 | 2 5 1 1 | 14 9 | (-) 198 | 0.040167 |
| 1 1 5 2 | 3 3 1 1 | 21 7 | (-) 159 | 0.040269 |
| 5 1 2 1 | 5 5 1 1 | 11 5 | (-) 370 | 0.024716 |
| 5 5 2 5 | 6 4 1 1 | 12 18 | (-) 566 | 0.031150 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9861
Printed all single excitations greater than 0.198716
Printed all double excitations greater than 0.022622
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.4775 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3814 %
Double Excitation Contribution (+/-): 0.2786 % / 1.3401 %
||T1||/||T2|| : 7.7962
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 | | 0.983206 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 2 2 1 2 | 20 4 | (-) 89 | -0.029438 |
| 6 1 1 1 | 3 4 2 2 | 6 9 | (-) 425 | -0.040562 |
| 5 1 2 1 | 5 4 1 2 | 11 9 | (-) 430 | -0.032256 |
| 8 1 3 1 | 1 4 1 2 | 13 9 | (-) 432 | -0.026881 |
| 2 1 5 1 | 2 5 1 1 | 15 5 | (-) 374 | 0.037556 |
| 2 1 5 1 | 2 4 1 2 | 15 9 | (-) 434 | -0.034102 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9867
Printed all single excitations greater than 0.198375
Printed all double excitations greater than 0.025445
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= 1.083280
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.536713 14.604701
2 0.918937 25.005548
3 1.083278 29.477493
Converged root to diff. 0.000002 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 3 -107.171768575934692
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.6047 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9443 %
Double Excitation Contribution (+/-): 0.2093 % / 0.8464 %
||T1||/||T2|| : 9.6813
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 | | 0.978922 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | 0.023053 |
| 1 1 5 2 | 4 5 1 1 | 22 9 | (-) 206 | 0.043276 |
| 5 4 1 3 | 6 1 2 1 | 12 10 | (-) 219 | -0.022951 |
| 5 6 1 5 | 5 2 1 1 | 5 12 | (-) 258 | -0.025248 |
| 7 1 2 3 | 2 4 1 1 | 4 9 | (+) 780 | -0.023935 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9810
Printed all single excitations greater than 0.198942
Printed all double excitations greater than 0.020549
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.0055 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7206 %
Double Excitation Contribution (+/-): 0.1861 % / 1.0933 %
||T1||/||T2|| : 8.7840
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 | | 0.983652 |
+-----------------------------------------------------------------------------+
| 6 1 2 2 | 2 5 1 1 | 14 9 | (-) 198 | 0.040167 |
| 1 1 5 2 | 3 3 1 1 | 21 7 | (-) 159 | 0.040269 |
| 5 1 2 1 | 5 5 1 1 | 11 5 | (-) 370 | 0.024716 |
| 5 5 2 5 | 6 4 1 1 | 12 18 | (-) 566 | 0.031150 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9861
Printed all single excitations greater than 0.198716
Printed all double excitations greater than 0.022622
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.4775 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3814 %
Double Excitation Contribution (+/-): 0.2786 % / 1.3401 %
||T1||/||T2|| : 7.7962
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 | | 0.983206 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 2 2 1 2 | 20 4 | (-) 89 | -0.029438 |
| 6 1 1 1 | 3 4 2 2 | 6 9 | (-) 425 | -0.040562 |
| 5 1 2 1 | 5 4 1 2 | 11 9 | (-) 430 | -0.032256 |
| 8 1 3 1 | 1 4 1 2 | 13 9 | (-) 432 | -0.026881 |
| 2 1 5 1 | 2 5 1 1 | 15 5 | (-) 374 | 0.037556 |
| 2 1 5 1 | 2 4 1 2 | 15 9 | (-) 434 | -0.034102 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9867
Printed all single excitations greater than 0.198375
Printed all double excitations greater than 0.025445
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= 0.918937
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.536714 14.604736
2 0.918943 25.005716
Converged root to diff. -0.000006 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 2 -107.336103354811343
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.6047 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9507 %
Double Excitation Contribution (+/-): 0.2080 % / 0.8413 %
||T1||/||T2|| : 9.7107
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 | | 0.978964 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | 0.022944 |
| 1 1 5 2 | 4 5 1 1 | 22 9 | (-) 206 | 0.043070 |
| 5 4 1 3 | 6 1 2 1 | 12 10 | (-) 219 | -0.022915 |
| 5 6 1 5 | 5 2 1 1 | 5 12 | (-) 258 | -0.025159 |
| 7 1 2 3 | 2 4 1 1 | 4 9 | (+) 780 | -0.023802 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9811
Printed all single excitations greater than 0.198948
Printed all double excitations greater than 0.020487
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.0057 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7286 %
Double Excitation Contribution (+/-): 0.1848 % / 1.0866 %
||T1||/||T2|| : 8.8122
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 | | 0.983712 |
+-----------------------------------------------------------------------------+
| 6 1 2 2 | 2 5 1 1 | 14 9 | (-) 198 | 0.039973 |
| 1 1 5 2 | 3 3 1 1 | 21 7 | (-) 159 | 0.040088 |
| 5 1 2 1 | 5 5 1 1 | 11 5 | (-) 370 | 0.024613 |
| 5 5 2 5 | 6 4 1 1 | 12 18 | (-) 566 | 0.031051 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9861
Printed all single excitations greater than 0.198725
Printed all double excitations greater than 0.022551
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.536714
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.536731 14.605191
Converged root to diff. -0.000017 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 1 -107.718315643239748
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.6052 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9634 %
Double Excitation Contribution (+/-): 0.2055 % / 0.8310 %
||T1||/||T2|| : 9.7709
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 | | 0.979051 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | 0.022730 |
| 1 1 5 2 | 4 5 1 1 | 22 9 | (-) 206 | 0.042637 |
| 5 4 1 3 | 6 1 2 1 | 12 10 | (-) 219 | -0.022830 |
| 5 6 1 5 | 5 2 1 1 | 5 12 | (-) 258 | -0.025003 |
| 7 1 2 3 | 2 4 1 1 | 4 9 | (+) 780 | -0.023536 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9811
Printed all single excitations greater than 0.198961
Printed all double excitations greater than 0.020363
*******************************************************************************
--------------------------
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= 1.099354
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6000165048 16.3272796445
2 0.9339731620 25.4147025533
3 1.0966734692 29.8420031228
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -107.655030044522604
@@ 7 2 -107.321073387314044
@@ 7 3 -107.158373080144486
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.3273 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9443 %
Double Excitation Contribution : 5.0557 %
||T1||/||T2|| : 4.3336
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 | | 0.963463 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.080979 |
| 5 1 1 3 | 6 5 2 1 | 12 10 | 219 | -0.050018 |
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.123363 |
| 5 7 1 5 | 5 2 1 1 | 5 12 | 258 | -0.053514 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9774
Printed all single excitations greater than 0.194879
Printed all double excitations greater than 0.044970
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.4147 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0130 %
Double Excitation Contribution : 4.9870 %
||T1||/||T2|| : 4.3649
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 | | 0.971094 |
+-----------------------------------------------------------------------------+
| 6 1 2 3 | 2 4 1 1 | 14 9 | 198 | 0.077698 |
| 1 1 5 3 | 3 2 1 1 | 21 7 | 159 | 0.081411 |
| 5 7 1 5 | 5 2 1 1 | 5 12 | 258 | 0.065971 |
| 1 7 5 5 | 2 1 1 1 | 20 11 | 250 | -0.066766 |
| 5 5 3 5 | 5 4 1 1 | 12 18 | 671 | -0.054970 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9836
Printed all single excitations greater than 0.194949
Printed all double excitations greater than 0.044663
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.8420 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2966 %
Double Excitation Contribution : 5.7034 %
||T1||/||T2|| : 4.0661
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 | | 0.967016 |
+-----------------------------------------------------------------------------+
| 1 3 5 1 | 2 2 1 2 | 20 4 | 89 | 0.066410 |
| 5 1 3 1 | 4 5 1 2 | 11 10 | 550 | 0.077218 |
| 3 1 5 1 | 2 5 1 1 | 15 5 | 479 | 0.064541 |
| 7 2 1 2 | 1 1 1 1 | 1 11 | 555 | 0.052843 |
| 7 2 1 2 | 3 1 1 1 | 3 11 | 557 | 0.060359 |
| 7 2 1 2 | 2 1 2 1 | 5 11 | 559 | 0.095138 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9824
Printed all single excitations greater than 0.194213
Printed all double excitations greater than 0.047764
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= 1.096673
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.600015 16.327245
2 0.933973 25.414687
3 1.096675 29.842035
Converged root to diff. -0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 3 -107.158371925438374
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.3272 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9443 %
Double Excitation Contribution : 5.0557 %
||T1||/||T2|| : 4.3336
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 | | 0.963463 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.080979 |
| 5 1 1 3 | 6 5 2 1 | 12 10 | 219 | -0.050018 |
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.123363 |
| 5 7 1 5 | 5 2 1 1 | 5 12 | 258 | -0.053514 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9774
Printed all single excitations greater than 0.194879
Printed all double excitations greater than 0.044970
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.4147 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0130 %
Double Excitation Contribution : 4.9870 %
||T1||/||T2|| : 4.3649
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 | | 0.971094 |
+-----------------------------------------------------------------------------+
| 6 1 2 3 | 2 4 1 1 | 14 9 | 198 | 0.077698 |
| 1 1 5 3 | 3 2 1 1 | 21 7 | 159 | 0.081411 |
| 5 7 1 5 | 5 2 1 1 | 5 12 | 258 | 0.065971 |
| 1 7 5 5 | 2 1 1 1 | 20 11 | 250 | -0.066766 |
| 5 5 3 5 | 5 4 1 1 | 12 18 | 671 | -0.054970 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9836
Printed all single excitations greater than 0.194949
Printed all double excitations greater than 0.044663
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.8420 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2966 %
Double Excitation Contribution : 5.7034 %
||T1||/||T2|| : 4.0661
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 | | 0.967016 |
+-----------------------------------------------------------------------------+
| 1 3 5 1 | 2 2 1 2 | 20 4 | 89 | 0.066410 |
| 5 1 3 1 | 4 5 1 2 | 11 10 | 550 | 0.077218 |
| 3 1 5 1 | 2 5 1 1 | 15 5 | 479 | 0.064541 |
| 7 2 1 2 | 1 1 1 1 | 1 11 | 555 | 0.052843 |
| 7 2 1 2 | 3 1 1 1 | 3 11 | 557 | 0.060359 |
| 7 2 1 2 | 2 1 2 1 | 5 11 | 559 | 0.095138 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9824
Printed all single excitations greater than 0.194213
Printed all double excitations greater than 0.047764
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= 0.933973
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.599989 16.326538
2 0.933982 25.414943
Converged root to diff. -0.000009 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 2 -107.321064552026442
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.3265 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9797 %
Double Excitation Contribution : 5.0203 %
||T1||/||T2|| : 4.3496
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 | | 0.963650 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.080526 |
| 5 1 1 3 | 6 5 2 1 | 12 10 | 219 | -0.049938 |
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.122766 |
| 5 7 1 5 | 5 2 1 1 | 5 12 | 258 | -0.053340 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9775
Printed all single excitations greater than 0.194915
Printed all double excitations greater than 0.044812
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.4149 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0472 %
Double Excitation Contribution : 4.9528 %
||T1||/||T2|| : 4.3807
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 | | 0.971280 |
+-----------------------------------------------------------------------------+
| 6 1 2 3 | 2 4 1 1 | 14 9 | 198 | 0.077313 |
| 1 1 5 3 | 3 2 1 1 | 21 7 | 159 | 0.080968 |
| 5 7 1 5 | 5 2 1 1 | 5 12 | 258 | 0.065641 |
| 1 7 5 5 | 2 1 1 1 | 20 11 | 250 | -0.066522 |
| 5 5 3 5 | 5 4 1 1 | 12 18 | 671 | -0.054738 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9837
Printed all single excitations greater than 0.194984
Printed all double excitations greater than 0.044510
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.599989
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.599958 16.325678
Converged root to diff. 0.000032 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 1 -107.655088897537013
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.3257 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0414 %
Double Excitation Contribution : 4.9586 %
||T1||/||T2|| : 4.3780
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 | | 0.963976 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.079752 |
| 5 1 1 3 | 6 5 2 1 | 12 10 | 219 | -0.049782 |
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.121725 |
| 5 7 1 5 | 5 2 1 1 | 5 12 | 258 | -0.053034 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9776
Printed all single excitations greater than 0.194978
Printed all double excitations greater than 0.044536
*******************************************************************************
--------------------------
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= 1.085289
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5367146628 14.6047488995
2 0.9189387949 25.0055966136
3 1.0832795546 29.4775361660
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -107.718331886567512
@@ 7 2 -107.336107754420809
@@ 7 3 -107.171766994765463
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.6047 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9443 %
Double Excitation Contribution (+/-): 0.2093 % / 0.8464 %
||T1||/||T2|| : 9.6813
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 | | 0.978922 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 3 1 1 | 6 8 | (+) 167 | 0.023935 |
| 5 1 1 3 | 6 3 1 1 | 6 8 | (-) 167 | 0.043276 |
| 1 1 5 3 | 1 3 1 1 | 19 8 | (-) 180 | -0.022951 |
| 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | 0.023053 |
| 5 7 1 5 | 5 2 1 1 | 5 12 | (-) 258 | -0.025248 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9810
Printed all single excitations greater than 0.198942
Printed all double excitations greater than 0.020549
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.0056 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7206 %
Double Excitation Contribution (+/-): 0.1861 % / 1.0933 %
||T1||/||T2|| : 8.7840
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 | | 0.983652 |
+-----------------------------------------------------------------------------+
| 6 1 2 3 | 2 4 1 1 | 14 9 | (-) 198 | 0.040269 |
| 1 1 5 3 | 3 2 1 1 | 21 7 | (-) 159 | 0.040167 |
| 5 1 3 1 | 6 5 1 1 | 13 5 | (-) 477 | 0.024716 |
| 5 5 3 5 | 5 4 1 1 | 12 18 | (-) 671 | 0.031150 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9861
Printed all single excitations greater than 0.198716
Printed all double excitations greater than 0.022622
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.4775 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3814 %
Double Excitation Contribution (+/-): 0.2786 % / 1.3401 %
||T1||/||T2|| : 7.7962
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 | | 0.983206 |
+-----------------------------------------------------------------------------+
| 1 3 5 1 | 2 2 1 2 | 20 4 | (-) 89 | -0.029438 |
| 5 1 3 1 | 4 5 1 2 | 11 10 | (-) 550 | -0.040562 |
| 3 1 5 1 | 2 5 1 1 | 15 5 | (-) 479 | 0.037556 |
| 7 2 1 2 | 1 1 1 1 | 1 11 | (-) 555 | -0.026881 |
| 7 2 1 2 | 3 1 1 1 | 3 11 | (-) 557 | -0.032256 |
| 7 2 1 2 | 2 1 2 1 | 5 11 | (-) 559 | -0.034102 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9867
Printed all single excitations greater than 0.198375
Printed all double excitations greater than 0.025445
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= 1.083280
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.536713 14.604701
2 0.918937 25.005548
3 1.083278 29.477493
Converged root to diff. 0.000002 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 3 -107.171768575934692
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.6047 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9443 %
Double Excitation Contribution (+/-): 0.2093 % / 0.8464 %
||T1||/||T2|| : 9.6813
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 | | 0.978922 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 3 1 1 | 6 8 | (+) 167 | 0.023935 |
| 5 1 1 3 | 6 3 1 1 | 6 8 | (-) 167 | 0.043276 |
| 1 1 5 3 | 1 3 1 1 | 19 8 | (-) 180 | -0.022951 |
| 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | 0.023053 |
| 5 7 1 5 | 5 2 1 1 | 5 12 | (-) 258 | -0.025248 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9810
Printed all single excitations greater than 0.198942
Printed all double excitations greater than 0.020549
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.0055 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7206 %
Double Excitation Contribution (+/-): 0.1861 % / 1.0933 %
||T1||/||T2|| : 8.7840
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 | | 0.983652 |
+-----------------------------------------------------------------------------+
| 6 1 2 3 | 2 4 1 1 | 14 9 | (-) 198 | 0.040269 |
| 1 1 5 3 | 3 2 1 1 | 21 7 | (-) 159 | 0.040167 |
| 5 1 3 1 | 6 5 1 1 | 13 5 | (-) 477 | 0.024716 |
| 5 5 3 5 | 5 4 1 1 | 12 18 | (-) 671 | 0.031150 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9861
Printed all single excitations greater than 0.198716
Printed all double excitations greater than 0.022622
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.4775 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3814 %
Double Excitation Contribution (+/-): 0.2786 % / 1.3401 %
||T1||/||T2|| : 7.7962
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 | | 0.983206 |
+-----------------------------------------------------------------------------+
| 1 3 5 1 | 2 2 1 2 | 20 4 | (-) 89 | -0.029438 |
| 5 1 3 1 | 4 5 1 2 | 11 10 | (-) 550 | -0.040562 |
| 3 1 5 1 | 2 5 1 1 | 15 5 | (-) 479 | 0.037556 |
| 7 2 1 2 | 1 1 1 1 | 1 11 | (-) 555 | -0.026881 |
| 7 2 1 2 | 3 1 1 1 | 3 11 | (-) 557 | -0.032256 |
| 7 2 1 2 | 2 1 2 1 | 5 11 | (-) 559 | -0.034102 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9867
Printed all single excitations greater than 0.198375
Printed all double excitations greater than 0.025445
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= 0.918937
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.536714 14.604736
2 0.918943 25.005716
Converged root to diff. -0.000006 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 2 -107.336103354811357
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.6047 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9507 %
Double Excitation Contribution (+/-): 0.2080 % / 0.8413 %
||T1||/||T2|| : 9.7107
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 | | 0.978964 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 3 1 1 | 6 8 | (+) 167 | 0.023802 |
| 5 1 1 3 | 6 3 1 1 | 6 8 | (-) 167 | 0.043070 |
| 1 1 5 3 | 1 3 1 1 | 19 8 | (-) 180 | -0.022915 |
| 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | 0.022944 |
| 5 7 1 5 | 5 2 1 1 | 5 12 | (-) 258 | -0.025159 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9811
Printed all single excitations greater than 0.198948
Printed all double excitations greater than 0.020487
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.0057 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7286 %
Double Excitation Contribution (+/-): 0.1848 % / 1.0866 %
||T1||/||T2|| : 8.8122
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 | | 0.983712 |
+-----------------------------------------------------------------------------+
| 6 1 2 3 | 2 4 1 1 | 14 9 | (-) 198 | 0.040088 |
| 1 1 5 3 | 3 2 1 1 | 21 7 | (-) 159 | 0.039973 |
| 5 1 3 1 | 6 5 1 1 | 13 5 | (-) 477 | 0.024613 |
| 5 5 3 5 | 5 4 1 1 | 12 18 | (-) 671 | 0.031051 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9861
Printed all single excitations greater than 0.198725
Printed all double excitations greater than 0.022551
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.536714
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.536731 14.605191
Converged root to diff. -0.000017 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 1 -107.718315643239748
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.6052 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9634 %
Double Excitation Contribution (+/-): 0.2055 % / 0.8310 %
||T1||/||T2|| : 9.7709
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 | | 0.979051 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 3 1 1 | 6 8 | (+) 167 | 0.023536 |
| 5 1 1 3 | 6 3 1 1 | 6 8 | (-) 167 | 0.042637 |
| 1 1 5 3 | 1 3 1 1 | 19 8 | (-) 180 | -0.022830 |
| 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | 0.022730 |
| 5 7 1 5 | 5 2 1 1 | 5 12 | (-) 258 | -0.025003 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9811
Printed all single excitations greater than 0.198961
Printed all double excitations greater than 0.020363
*******************************************************************************
--------------------------
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= 1.345088
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7718500037 21.0031070018
2 0.7753644982 21.0987412641
3 1.2590776766 34.2612464081
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -107.483196545674062
@@ 8 2 -107.479682051095409
@@ 8 3 -106.995968872729634
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.0031 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7168 %
Double Excitation Contribution : 2.2832 %
||T1||/||T2|| : 6.5420
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 | | 0.689204 |
| 7 2 | 1 1 | 3 | | -0.689204 |
+-----------------------------------------------------------------------------+
| 6 1 3 1 | 1 1 1 2 | 6 6 | 602 | -0.030492 |
| 7 3 2 3 | 3 1 1 1 | 5 13 | 664 | 0.030492 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9756
Printed all single excitations greater than 0.197704
Printed all double excitations greater than 0.030221
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.0987 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1033 %
Double Excitation Contribution : 3.8967 %
||T1||/||T2|| : 4.9662
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 | | 0.685493 |
| 7 2 | 1 1 | 3 | | 0.685493 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 2 2 2 2 | 5 4 | 211 | 0.081595 |
| 7 2 1 1 | 2 2 2 2 | 5 4 | 406 | 0.081595 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9763
Printed all single excitations greater than 0.196065
Printed all double excitations greater than 0.039480
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 34.2612 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0132 %
Double Excitation Contribution : 99.9868 %
||T1||/||T2|| : 0.0115
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 | | 0.006298 |
| 6 3 | 2 1 | 7 | | 0.005117 |
| 7 2 | 1 1 | 3 | | -0.006298 |
| 7 2 | 2 1 | 4 | | -0.005117 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 2 2 2 2 | 5 4 | 211 | 0.662105 |
| 7 2 1 1 | 2 2 2 2 | 5 4 | 406 | -0.662105 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9364
Printed all single excitations greater than 0.002295
Printed all double excitations greater than 0.199987
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= 1.259078
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.771901 21.004501
2 0.775492 21.102209
3 1.261201 34.319013
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= 1.261201
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.771900 21.004479
2 0.775489 21.102137
3 1.261151 34.317667
Converged root to diff. 0.000049 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 3 -106.993895439339795
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.0045 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7223 %
Double Excitation Contribution : 2.2777 %
||T1||/||T2|| : 6.5501
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 | | 0.689227 |
| 7 2 | 1 1 | 3 | | -0.689227 |
+-----------------------------------------------------------------------------+
| 6 1 3 1 | 1 1 1 2 | 6 6 | 602 | -0.030409 |
| 7 3 2 3 | 3 1 1 1 | 5 13 | 664 | 0.030409 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9757
Printed all single excitations greater than 0.197709
Printed all double excitations greater than 0.030184
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.1021 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1257 %
Double Excitation Contribution : 3.8743 %
||T1||/||T2|| : 4.9811
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 | | 0.685572 |
| 7 2 | 1 1 | 3 | | 0.685572 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 2 2 2 2 | 5 4 | 211 | 0.081116 |
| 7 2 1 1 | 2 2 2 2 | 5 4 | 406 | 0.081116 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9763
Printed all single excitations greater than 0.196087
Printed all double excitations greater than 0.039366
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 34.3177 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0134 %
Double Excitation Contribution : 99.9866 %
||T1||/||T2|| : 0.0116
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 | | 0.006161 |
| 6 3 | 2 1 | 7 | | 0.005395 |
| 7 2 | 1 1 | 3 | | -0.006161 |
| 7 2 | 2 1 | 4 | | -0.005395 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 2 2 2 2 | 5 4 | 211 | 0.661725 |
| 7 2 1 1 | 2 2 2 2 | 5 4 | 406 | -0.661725 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9359
Printed all single excitations greater than 0.002316
Printed all double excitations greater than 0.199987
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= 0.775489
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.772172 21.011862
2 0.776089 21.118466
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= 0.776089
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.772172 21.011856
2 0.776089 21.118451
Converged root to diff. 0.000001 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 2 -107.478957736158648
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.0119 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7489 %
Double Excitation Contribution : 2.2511 %
||T1||/||T2|| : 6.5896
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 | | 0.689326 |
| 7 2 | 1 1 | 3 | | -0.689326 |
+-----------------------------------------------------------------------------+
| 6 1 3 1 | 1 1 1 2 | 6 6 | 602 | -0.030020 |
| 7 3 2 3 | 3 1 1 1 | 5 13 | 664 | 0.030020 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9758
Printed all single excitations greater than 0.197736
Printed all double excitations greater than 0.030007
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.1185 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2269 %
Double Excitation Contribution : 3.7731 %
||T1||/||T2|| : 5.0501
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 | | 0.685939 |
| 7 2 | 1 1 | 3 | | 0.685939 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 2 2 2 2 | 5 4 | 211 | 0.078939 |
| 7 2 1 1 | 2 2 2 2 | 5 4 | 406 | 0.078939 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9765
Printed all single excitations greater than 0.196191
Printed all double excitations greater than 0.038849
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.772172
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.772173 21.011895
Converged root to diff. -0.000001 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 1 -107.482873611030087
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.0119 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7489 %
Double Excitation Contribution : 2.2511 %
||T1||/||T2|| : 6.5896
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 | | 0.689326 |
| 7 2 | 1 1 | 3 | | -0.689326 |
+-----------------------------------------------------------------------------+
| 6 1 3 1 | 1 1 1 2 | 6 6 | 602 | -0.030020 |
| 7 3 2 3 | 3 1 1 1 | 5 13 | 664 | 0.030020 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9758
Printed all single excitations greater than 0.197736
Printed all double excitations greater than 0.030007
*******************************************************************************
--------------------------
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= 1.172379
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7360923666 20.0300922012
2 0.7635178448 20.7763774251
3 1.1015187545 29.9738500432
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -107.518954182741297
@@ 8 2 -107.491528704561588
@@ 8 3 -107.153527794825052
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.0301 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3755 %
Double Excitation Contribution (+/-): 0.1240 % / 0.5005 %
||T1||/||T2|| : 12.6147
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 | | 0.690789 |
| 7 2 | 1 1 | 3 | | 0.690789 |
+-----------------------------------------------------------------------------+
| 1 4 5 1 | 4 1 1 2 | 22 2 | (-) 45 | -0.003361 |
| 5 3 1 2 | 1 1 1 1 | 1 3 | (-) 47 | -0.003361 |
| 5 3 1 2 | 6 1 1 1 | 6 3 | (-) 52 | 0.003183 |
| 5 3 1 2 | 2 1 2 1 | 8 3 | (-) 54 | 0.003183 |
| 7 3 3 2 | 1 2 1 1 | 16 4 | (+) 85 | -0.004948 |
| 1 3 5 2 | 1 2 1 1 | 19 4 | (-) 88 | -0.004475 |
| 1 3 5 2 | 3 2 1 1 | 21 4 | (-) 90 | -0.006029 |
| 5 2 1 3 | 3 1 1 1 | 3 5 | (-) 95 | 0.004046 |
| 5 2 1 3 | 4 1 1 1 | 4 5 | (-) 96 | 0.003982 |
| 5 2 1 3 | 5 1 1 1 | 5 5 | (-) 97 | 0.005142 |
| 5 2 1 3 | 1 2 1 1 | 1 6 | (+) 116 | 0.003586 |
| 5 2 1 3 | 1 2 1 1 | 1 6 | (-) 116 | 0.005142 |
| 5 2 1 3 | 3 2 1 1 | 3 6 | (-) 118 | 0.004046 |
| 6 2 2 3 | 2 1 1 1 | 14 5 | (+) 106 | -0.004948 |
| 6 2 2 3 | 2 2 1 1 | 14 6 | (-) 129 | -0.003814 |
| 7 2 3 3 | 1 1 1 1 | 16 5 | (+) 108 | -0.009013 |
| 7 2 3 3 | 2 1 1 1 | 17 5 | (-) 109 | -0.006029 |
| 7 2 3 3 | 1 2 1 1 | 16 6 | (-) 131 | -0.003814 |
| 1 2 5 3 | 1 1 1 1 | 19 5 | (-) 111 | -0.004475 |
| 1 2 5 3 | 5 1 1 1 | 23 5 | (+) 115 | -0.004268 |
| 1 2 5 3 | 5 1 1 1 | 23 5 | (-) 115 | 0.003982 |
| 1 2 5 3 | 3 2 1 1 | 21 6 | (-) 136 | 0.003249 |
| 1 2 5 3 | 4 2 1 1 | 22 6 | (-) 137 | 0.004733 |
| 1 2 5 3 | 5 2 1 1 | 23 6 | (-) 138 | 0.003249 |
| 5 8 1 5 | 1 1 1 1 | 1 7 | (-) 139 | 0.004733 |
| 6 3 1 1 | 1 1 1 1 | 1 1 | (-) 162 | -0.005080 |
| 6 3 1 1 | 2 1 1 1 | 2 1 | (-) 163 | 0.004503 |
| 6 3 1 1 | 3 1 1 1 | 3 1 | (-) 164 | 0.004647 |
| 6 3 1 1 | 1 1 2 1 | 4 1 | (-) 165 | -0.004201 |
| 6 3 1 1 | 2 1 2 1 | 5 1 | (-) 166 | -0.011668 |
| 6 3 1 1 | 3 2 1 1 | 3 2 | (-) 179 | 0.003587 |
| 6 3 1 1 | 3 2 2 2 | 6 4 | (-) 212 | 0.004030 |
| 5 3 2 1 | 2 1 1 1 | 8 1 | (-) 169 | -0.007241 |
| 5 3 2 1 | 5 1 1 1 | 11 1 | (-) 172 | -0.006802 |
| 5 3 2 1 | 6 1 1 1 | 12 1 | (-) 173 | 0.006088 |
| 5 3 2 1 | 4 1 1 2 | 10 3 | (+) 201 | 0.003560 |
| 5 3 2 1 | 5 1 1 2 | 11 3 | (+) 202 | -0.003458 |
| 8 3 3 1 | 1 1 1 2 | 13 3 | (-) 204 | -0.004147 |
| 2 3 5 1 | 1 1 1 2 | 14 3 | (-) 205 | -0.007892 |
| 2 3 5 1 | 2 1 1 2 | 15 3 | (-) 206 | -0.004391 |
| 6 4 1 2 | 3 1 1 1 | 3 5 | (-) 224 | -0.004067 |
| 6 1 1 3 | 1 2 2 1 | 4 7 | (-) 255 | -0.003229 |
| 6 1 1 3 | 3 3 1 1 | 3 8 | (+) 269 | 0.003479 |
| 6 1 1 3 | 2 4 1 1 | 2 9 | (-) 283 | 0.003802 |
| 5 1 2 3 | 5 1 1 1 | 11 6 | (-) 247 | 0.004052 |
| 5 1 2 3 | 1 3 1 1 | 7 8 | (-) 273 | -0.005398 |
| 5 1 2 3 | 4 3 1 1 | 10 8 | (+) 276 | 0.004238 |
| 5 1 2 3 | 4 3 1 1 | 10 8 | (-) 276 | -0.006686 |
| 8 1 3 3 | 1 2 1 1 | 13 7 | (+) 264 | 0.004138 |
| 2 1 5 3 | 1 1 1 1 | 14 6 | (+) 250 | -0.007929 |
| 2 1 5 3 | 1 1 1 1 | 14 6 | (-) 250 | 0.009612 |
| 2 1 5 3 | 2 1 1 1 | 15 6 | (+) 251 | -0.004066 |
| 2 1 5 3 | 2 1 1 1 | 15 6 | (-) 251 | -0.005538 |
| 6 7 1 5 | 2 2 1 1 | 2 12 | (-) 328 | 0.009279 |
| 6 7 1 5 | 3 2 1 1 | 3 12 | (-) 329 | -0.003368 |
| 5 7 2 5 | 3 3 1 1 | 9 13 | (+) 350 | -0.003328 |
| 8 7 3 5 | 1 3 1 1 | 13 13 | (-) 354 | 0.005259 |
| 2 7 5 5 | 1 1 1 1 | 14 11 | (-) 325 | 0.003330 |
| 7 2 1 1 | 1 1 1 1 | 1 1 | (-) 357 | -0.005080 |
| 7 2 1 1 | 2 1 1 1 | 2 1 | (-) 358 | 0.004503 |
| 7 2 1 1 | 3 1 1 1 | 3 1 | (-) 359 | 0.004647 |
| 7 2 1 1 | 1 1 2 1 | 4 1 | (-) 360 | -0.004201 |
| 7 2 1 1 | 1 2 2 2 | 4 4 | (-) 405 | -0.007892 |
| 7 2 1 1 | 3 2 2 2 | 6 4 | (-) 407 | 0.004030 |
| 8 2 2 1 | 1 1 1 1 | 7 1 | (-) 363 | 0.007241 |
| 5 2 3 1 | 3 1 1 1 | 10 1 | (-) 366 | -0.011668 |
| 5 2 3 1 | 4 1 1 1 | 11 1 | (-) 367 | -0.006802 |
| 5 2 3 1 | 5 1 1 1 | 12 1 | (-) 368 | 0.006088 |
| 5 2 3 1 | 1 2 1 1 | 8 2 | (-) 379 | 0.003587 |
| 5 2 3 1 | 3 1 1 2 | 10 3 | (+) 396 | 0.003560 |
| 5 2 3 1 | 4 1 1 2 | 11 3 | (+) 397 | -0.003458 |
| 5 2 3 1 | 6 1 1 2 | 13 3 | (-) 399 | -0.004147 |
| 3 2 5 1 | 1 1 1 2 | 14 3 | (-) 400 | -0.004391 |
| 7 1 1 2 | 3 1 1 1 | 3 5 | (-) 419 | -0.004067 |
| 7 1 1 2 | 2 4 1 1 | 2 8 | (-) 463 | -0.003229 |
| 7 1 1 2 | 1 5 1 1 | 1 9 | (+) 477 | 0.003479 |
| 7 1 1 2 | 1 5 2 1 | 4 9 | (-) 480 | 0.005398 |
| 5 1 3 2 | 3 2 1 1 | 10 6 | (-) 441 | -0.003330 |
| 5 1 3 2 | 1 3 1 1 | 8 7 | (-) 454 | -0.004052 |
| 5 1 3 2 | 5 3 1 1 | 12 7 | (+) 458 | -0.007929 |
| 5 1 3 2 | 5 3 1 1 | 12 7 | (-) 458 | 0.009612 |
| 5 1 3 2 | 6 3 1 1 | 13 7 | (+) 459 | -0.004066 |
| 5 1 3 2 | 6 3 1 1 | 13 7 | (-) 459 | -0.005538 |
| 5 1 3 2 | 4 4 1 1 | 11 8 | (+) 472 | 0.004138 |
| 5 1 3 2 | 1 5 1 1 | 8 9 | (+) 484 | 0.004238 |
| 5 1 3 2 | 1 5 1 1 | 8 9 | (-) 484 | -0.006686 |
| 3 1 5 2 | 1 2 1 1 | 14 6 | (-) 445 | 0.009279 |
| 3 1 5 2 | 2 2 1 1 | 15 6 | (-) 446 | -0.003368 |
| 7 4 1 3 | 2 1 2 1 | 5 10 | (-) 496 | -0.003802 |
| 5 6 3 5 | 1 3 1 1 | 8 13 | (+) 544 | -0.003328 |
| 5 6 3 5 | 6 3 1 1 | 13 13 | (-) 549 | 0.005259 |
| 8 1 1 1 | 1 1 1 2 | 1 6 | (+) 597 | 0.007865 |
| 8 1 1 1 | 1 1 1 2 | 1 6 | (-) 597 | -0.012837 |
| 8 1 1 1 | 1 2 1 2 | 1 7 | (-) 606 | -0.010581 |
| 8 1 1 1 | 1 4 1 2 | 1 9 | (-) 624 | -0.007862 |
| 7 1 2 1 | 3 5 1 1 | 5 5 | (+) 592 | -0.004796 |
| 7 1 2 1 | 1 1 1 2 | 3 6 | (-) 599 | 0.005237 |
| 7 1 2 1 | 2 1 1 2 | 4 6 | (+) 600 | 0.003258 |
| 7 1 2 1 | 2 1 1 2 | 4 6 | (-) 600 | -0.004151 |
| 7 1 2 1 | 1 2 1 2 | 3 7 | (-) 608 | 0.005728 |
| 7 1 2 1 | 2 2 1 2 | 4 7 | (-) 609 | 0.006586 |
| 7 1 2 1 | 1 3 1 2 | 3 8 | (+) 617 | 0.004014 |
| 7 1 2 1 | 1 3 1 2 | 3 8 | (-) 617 | -0.004324 |
| 7 1 2 1 | 2 3 1 2 | 4 8 | (+) 618 | -0.004784 |
| 7 1 2 1 | 2 3 1 2 | 4 8 | (-) 618 | 0.007666 |
| 7 1 2 1 | 1 4 1 2 | 3 9 | (-) 626 | -0.006710 |
| 7 1 2 1 | 2 4 1 2 | 4 9 | (-) 627 | 0.005484 |
| 6 1 3 1 | 1 5 1 1 | 6 5 | (-) 593 | 0.003559 |
| 6 1 3 1 | 2 5 1 1 | 7 5 | (+) 594 | 0.004663 |
| 6 1 3 1 | 2 5 1 1 | 7 5 | (-) 594 | 0.007012 |
| 6 1 3 1 | 3 5 1 1 | 8 5 | (+) 595 | -0.003200 |
| 6 1 3 1 | 1 1 1 2 | 6 6 | (-) 602 | -0.014892 |
| 6 1 3 1 | 2 1 1 2 | 7 6 | (-) 603 | 0.005772 |
| 6 1 3 1 | 3 1 1 2 | 8 6 | (-) 604 | -0.011007 |
| 6 1 3 1 | 3 3 1 2 | 8 8 | (-) 622 | -0.004212 |
| 4 1 5 1 | 1 1 1 2 | 9 6 | (-) 605 | 0.004211 |
| 8 2 1 2 | 1 2 2 1 | 2 12 | (+) 652 | -0.004796 |
| 7 2 2 2 | 1 2 1 1 | 3 12 | (-) 653 | 0.003559 |
| 7 2 2 2 | 2 2 1 1 | 4 12 | (+) 654 | -0.004663 |
| 7 2 2 2 | 2 2 1 1 | 4 12 | (-) 654 | -0.007012 |
| 7 2 2 2 | 3 2 1 1 | 5 12 | (+) 655 | -0.003200 |
| 6 2 3 2 | 2 2 1 1 | 7 12 | (+) 657 | 0.007865 |
| 6 2 3 2 | 2 2 1 1 | 7 12 | (-) 657 | -0.012837 |
| 4 2 5 2 | 1 2 1 1 | 9 12 | (-) 659 | -0.005237 |
| 8 3 1 3 | 1 1 1 1 | 1 13 | (+) 660 | 0.003258 |
| 8 3 1 3 | 1 1 1 1 | 1 13 | (-) 660 | -0.004151 |
| 8 3 1 3 | 1 2 1 1 | 1 14 | (-) 669 | -0.006586 |
| 7 3 2 3 | 1 1 1 1 | 3 13 | (+) 662 | 0.009013 |
| 7 3 2 3 | 1 1 1 1 | 3 13 | (-) 662 | -0.011007 |
| 7 3 2 3 | 2 1 1 1 | 4 13 | (-) 663 | 0.004211 |
| 7 3 2 3 | 3 1 1 1 | 5 13 | (-) 664 | -0.014892 |
| 6 3 3 3 | 1 1 1 1 | 6 13 | (-) 665 | 0.005772 |
| 6 3 3 3 | 2 1 1 1 | 7 13 | (-) 666 | -0.010581 |
| 4 3 5 3 | 1 1 1 1 | 9 13 | (-) 668 | 0.005728 |
| 4 3 5 3 | 1 2 1 1 | 9 14 | (+) 677 | 0.004014 |
| 4 3 5 3 | 1 2 1 1 | 9 14 | (-) 677 | -0.004324 |
| 8 5 1 5 | 1 1 1 1 | 1 15 | (+) 678 | -0.004784 |
| 8 5 1 5 | 1 1 1 1 | 1 15 | (-) 678 | 0.007666 |
| 8 5 1 5 | 1 2 1 1 | 1 16 | (-) 687 | 0.005484 |
| 7 5 2 5 | 3 1 1 1 | 5 15 | (+) 682 | 0.004268 |
| 7 5 2 5 | 3 1 1 1 | 5 15 | (-) 682 | -0.007862 |
| 6 5 3 5 | 1 1 1 1 | 6 15 | (+) 683 | -0.003586 |
| 6 5 3 5 | 2 1 1 1 | 7 15 | (-) 684 | -0.004212 |
| 4 5 5 5 | 1 1 1 1 | 9 15 | (-) 686 | -0.006710 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9796
Printed all single excitations greater than 0.199375
Printed all double excitations greater than 0.003161
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.7764 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8337 %
Double Excitation Contribution (+/-): 0.1578 % / 1.0085 %
||T1||/||T2|| : 9.2054
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 | | -0.692643 |
| 7 2 | 1 1 | 3 | | 0.692643 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 211 | 0.042280 |
| 7 2 1 1 | 2 2 2 2 | 5 4 | (-) 406 | -0.042280 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9814
Printed all single excitations greater than 0.198830
Printed all double excitations greater than 0.021599
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.9739 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.5674 %
Double Excitation Contribution (+/-): 0.5601 % / 97.8726 %
||T1||/||T2|| : 0.1262
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 | | 0.095544 |
| 8 1 | 1 2 | 2 | | -0.080509 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 211 | -0.676855 |
| 7 2 1 1 | 2 2 2 2 | 5 4 | (-) 406 | -0.676855 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9653
Printed all single excitations greater than 0.025039
Printed all double excitations greater than 0.198426
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= 1.101519
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.736119 20.030805
2 0.763617 20.779085
3 1.102835 30.009674
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= 1.102835
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.736119 20.030808
2 0.763617 20.779071
3 1.102812 30.009035
Converged root to diff. 0.000023 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 3 -107.152234773031779
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.0308 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3767 %
Double Excitation Contribution (+/-): 0.1237 % / 0.4996 %
||T1||/||T2|| : 12.6270
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 | | 0.690798 |
| 7 2 | 1 1 | 3 | | 0.690798 |
+-----------------------------------------------------------------------------+
| 1 4 5 1 | 4 1 1 2 | 22 2 | (-) 45 | -0.003358 |
| 5 3 1 2 | 1 1 1 1 | 1 3 | (-) 47 | -0.003358 |
| 5 3 1 2 | 6 1 1 1 | 6 3 | (-) 52 | 0.003182 |
| 5 3 1 2 | 2 1 2 1 | 8 3 | (-) 54 | 0.003182 |
| 7 3 3 2 | 1 2 1 1 | 16 4 | (+) 85 | -0.004944 |
| 1 3 5 2 | 1 2 1 1 | 19 4 | (-) 88 | -0.004474 |
| 1 3 5 2 | 3 2 1 1 | 21 4 | (-) 90 | -0.006027 |
| 5 2 1 3 | 3 1 1 1 | 3 5 | (-) 95 | 0.004047 |
| 5 2 1 3 | 4 1 1 1 | 4 5 | (-) 96 | 0.003981 |
| 5 2 1 3 | 5 1 1 1 | 5 5 | (-) 97 | 0.005142 |
| 5 2 1 3 | 1 2 1 1 | 1 6 | (+) 116 | 0.003586 |
| 5 2 1 3 | 1 2 1 1 | 1 6 | (-) 116 | 0.005142 |
| 5 2 1 3 | 3 2 1 1 | 3 6 | (-) 118 | 0.004047 |
| 6 2 2 3 | 2 1 1 1 | 14 5 | (+) 106 | -0.004944 |
| 6 2 2 3 | 2 2 1 1 | 14 6 | (-) 129 | -0.003811 |
| 7 2 3 3 | 1 1 1 1 | 16 5 | (+) 108 | -0.008993 |
| 7 2 3 3 | 2 1 1 1 | 17 5 | (-) 109 | -0.006027 |
| 7 2 3 3 | 1 2 1 1 | 16 6 | (-) 131 | -0.003811 |
| 1 2 5 3 | 1 1 1 1 | 19 5 | (-) 111 | -0.004474 |
| 1 2 5 3 | 5 1 1 1 | 23 5 | (+) 115 | -0.004261 |
| 1 2 5 3 | 5 1 1 1 | 23 5 | (-) 115 | 0.003981 |
| 1 2 5 3 | 3 2 1 1 | 21 6 | (-) 136 | 0.003248 |
| 1 2 5 3 | 4 2 1 1 | 22 6 | (-) 137 | 0.004733 |
| 1 2 5 3 | 5 2 1 1 | 23 6 | (-) 138 | 0.003248 |
| 5 8 1 5 | 1 1 1 1 | 1 7 | (-) 139 | 0.004733 |
| 6 3 1 1 | 1 1 1 1 | 1 1 | (-) 162 | -0.005075 |
| 6 3 1 1 | 2 1 1 1 | 2 1 | (-) 163 | 0.004502 |
| 6 3 1 1 | 3 1 1 1 | 3 1 | (-) 164 | 0.004640 |
| 6 3 1 1 | 1 1 2 1 | 4 1 | (-) 165 | -0.004200 |
| 6 3 1 1 | 2 1 2 1 | 5 1 | (-) 166 | -0.011663 |
| 6 3 1 1 | 3 2 1 1 | 3 2 | (-) 179 | 0.003587 |
| 6 3 1 1 | 3 2 2 2 | 6 4 | (-) 212 | 0.004025 |
| 5 3 2 1 | 2 1 1 1 | 8 1 | (-) 169 | -0.007236 |
| 5 3 2 1 | 5 1 1 1 | 11 1 | (-) 172 | -0.006794 |
| 5 3 2 1 | 6 1 1 1 | 12 1 | (-) 173 | 0.006086 |
| 5 3 2 1 | 4 1 1 2 | 10 3 | (+) 201 | 0.003557 |
| 5 3 2 1 | 5 1 1 2 | 11 3 | (+) 202 | -0.003457 |
| 8 3 3 1 | 1 1 1 2 | 13 3 | (-) 204 | -0.004147 |
| 2 3 5 1 | 1 1 1 2 | 14 3 | (-) 205 | -0.007889 |
| 2 3 5 1 | 2 1 1 2 | 15 3 | (-) 206 | -0.004387 |
| 6 4 1 2 | 3 1 1 1 | 3 5 | (-) 224 | -0.004061 |
| 6 1 1 3 | 1 2 2 1 | 4 7 | (-) 255 | -0.003227 |
| 6 1 1 3 | 3 3 1 1 | 3 8 | (+) 269 | 0.003478 |
| 6 1 1 3 | 2 4 1 1 | 2 9 | (-) 283 | 0.003802 |
| 5 1 2 3 | 5 1 1 1 | 11 6 | (-) 247 | 0.004050 |
| 5 1 2 3 | 1 3 1 1 | 7 8 | (-) 273 | -0.005397 |
| 5 1 2 3 | 4 3 1 1 | 10 8 | (+) 276 | 0.004237 |
| 5 1 2 3 | 4 3 1 1 | 10 8 | (-) 276 | -0.006684 |
| 8 1 3 3 | 1 2 1 1 | 13 7 | (+) 264 | 0.004136 |
| 2 1 5 3 | 1 1 1 1 | 14 6 | (+) 250 | -0.007908 |
| 2 1 5 3 | 1 1 1 1 | 14 6 | (-) 250 | 0.009598 |
| 2 1 5 3 | 2 1 1 1 | 15 6 | (+) 251 | -0.004060 |
| 2 1 5 3 | 2 1 1 1 | 15 6 | (-) 251 | -0.005535 |
| 6 7 1 5 | 2 2 1 1 | 2 12 | (-) 328 | 0.009276 |
| 6 7 1 5 | 3 2 1 1 | 3 12 | (-) 329 | -0.003368 |
| 5 7 2 5 | 3 3 1 1 | 9 13 | (+) 350 | -0.003328 |
| 8 7 3 5 | 1 3 1 1 | 13 13 | (-) 354 | 0.005259 |
| 2 7 5 5 | 1 1 1 1 | 14 11 | (-) 325 | 0.003329 |
| 7 2 1 1 | 1 1 1 1 | 1 1 | (-) 357 | -0.005075 |
| 7 2 1 1 | 2 1 1 1 | 2 1 | (-) 358 | 0.004502 |
| 7 2 1 1 | 3 1 1 1 | 3 1 | (-) 359 | 0.004640 |
| 7 2 1 1 | 1 1 2 1 | 4 1 | (-) 360 | -0.004200 |
| 7 2 1 1 | 1 2 2 2 | 4 4 | (-) 405 | -0.007889 |
| 7 2 1 1 | 3 2 2 2 | 6 4 | (-) 407 | 0.004025 |
| 8 2 2 1 | 1 1 1 1 | 7 1 | (-) 363 | 0.007236 |
| 5 2 3 1 | 3 1 1 1 | 10 1 | (-) 366 | -0.011663 |
| 5 2 3 1 | 4 1 1 1 | 11 1 | (-) 367 | -0.006794 |
| 5 2 3 1 | 5 1 1 1 | 12 1 | (-) 368 | 0.006086 |
| 5 2 3 1 | 1 2 1 1 | 8 2 | (-) 379 | 0.003587 |
| 5 2 3 1 | 3 1 1 2 | 10 3 | (+) 396 | 0.003557 |
| 5 2 3 1 | 4 1 1 2 | 11 3 | (+) 397 | -0.003457 |
| 5 2 3 1 | 6 1 1 2 | 13 3 | (-) 399 | -0.004147 |
| 3 2 5 1 | 1 1 1 2 | 14 3 | (-) 400 | -0.004387 |
| 7 1 1 2 | 3 1 1 1 | 3 5 | (-) 419 | -0.004061 |
| 7 1 1 2 | 2 4 1 1 | 2 8 | (-) 463 | -0.003227 |
| 7 1 1 2 | 1 5 1 1 | 1 9 | (+) 477 | 0.003478 |
| 7 1 1 2 | 1 5 2 1 | 4 9 | (-) 480 | 0.005397 |
| 5 1 3 2 | 3 2 1 1 | 10 6 | (-) 441 | -0.003329 |
| 5 1 3 2 | 1 3 1 1 | 8 7 | (-) 454 | -0.004050 |
| 5 1 3 2 | 5 3 1 1 | 12 7 | (+) 458 | -0.007908 |
| 5 1 3 2 | 5 3 1 1 | 12 7 | (-) 458 | 0.009598 |
| 5 1 3 2 | 6 3 1 1 | 13 7 | (+) 459 | -0.004060 |
| 5 1 3 2 | 6 3 1 1 | 13 7 | (-) 459 | -0.005535 |
| 5 1 3 2 | 4 4 1 1 | 11 8 | (+) 472 | 0.004136 |
| 5 1 3 2 | 1 5 1 1 | 8 9 | (+) 484 | 0.004237 |
| 5 1 3 2 | 1 5 1 1 | 8 9 | (-) 484 | -0.006684 |
| 3 1 5 2 | 1 2 1 1 | 14 6 | (-) 445 | 0.009276 |
| 3 1 5 2 | 2 2 1 1 | 15 6 | (-) 446 | -0.003368 |
| 7 4 1 3 | 2 1 2 1 | 5 10 | (-) 496 | -0.003802 |
| 5 6 3 5 | 1 3 1 1 | 8 13 | (+) 544 | -0.003328 |
| 5 6 3 5 | 6 3 1 1 | 13 13 | (-) 549 | 0.005259 |
| 8 1 1 1 | 1 1 1 2 | 1 6 | (+) 597 | 0.007842 |
| 8 1 1 1 | 1 1 1 2 | 1 6 | (-) 597 | -0.012811 |
| 8 1 1 1 | 1 2 1 2 | 1 7 | (-) 606 | -0.010563 |
| 8 1 1 1 | 1 4 1 2 | 1 9 | (-) 624 | -0.007853 |
| 7 1 2 1 | 3 5 1 1 | 5 5 | (+) 592 | -0.004786 |
| 7 1 2 1 | 1 1 1 2 | 3 6 | (-) 599 | 0.005234 |
| 7 1 2 1 | 2 1 1 2 | 4 6 | (+) 600 | 0.003257 |
| 7 1 2 1 | 2 1 1 2 | 4 6 | (-) 600 | -0.004151 |
| 7 1 2 1 | 1 2 1 2 | 3 7 | (-) 608 | 0.005727 |
| 7 1 2 1 | 2 2 1 2 | 4 7 | (-) 609 | 0.006584 |
| 7 1 2 1 | 1 3 1 2 | 3 8 | (+) 617 | 0.004008 |
| 7 1 2 1 | 1 3 1 2 | 3 8 | (-) 617 | -0.004317 |
| 7 1 2 1 | 2 3 1 2 | 4 8 | (+) 618 | -0.004779 |
| 7 1 2 1 | 2 3 1 2 | 4 8 | (-) 618 | 0.007659 |
| 7 1 2 1 | 1 4 1 2 | 3 9 | (-) 626 | -0.006702 |
| 7 1 2 1 | 2 4 1 2 | 4 9 | (-) 627 | 0.005481 |
| 6 1 3 1 | 1 5 1 1 | 6 5 | (-) 593 | 0.003557 |
| 6 1 3 1 | 2 5 1 1 | 7 5 | (+) 594 | 0.004661 |
| 6 1 3 1 | 2 5 1 1 | 7 5 | (-) 594 | 0.007009 |
| 6 1 3 1 | 3 5 1 1 | 8 5 | (+) 595 | -0.003200 |
| 6 1 3 1 | 1 1 1 2 | 6 6 | (-) 602 | -0.014865 |
| 6 1 3 1 | 2 1 1 2 | 7 6 | (-) 603 | 0.005773 |
| 6 1 3 1 | 3 1 1 2 | 8 6 | (-) 604 | -0.010984 |
| 6 1 3 1 | 3 3 1 2 | 8 8 | (-) 622 | -0.004205 |
| 4 1 5 1 | 1 1 1 2 | 9 6 | (-) 605 | 0.004211 |
| 8 2 1 2 | 1 2 2 1 | 2 12 | (+) 652 | -0.004786 |
| 7 2 2 2 | 1 2 1 1 | 3 12 | (-) 653 | 0.003557 |
| 7 2 2 2 | 2 2 1 1 | 4 12 | (+) 654 | -0.004661 |
| 7 2 2 2 | 2 2 1 1 | 4 12 | (-) 654 | -0.007009 |
| 7 2 2 2 | 3 2 1 1 | 5 12 | (+) 655 | -0.003200 |
| 6 2 3 2 | 2 2 1 1 | 7 12 | (+) 657 | 0.007842 |
| 6 2 3 2 | 2 2 1 1 | 7 12 | (-) 657 | -0.012811 |
| 4 2 5 2 | 1 2 1 1 | 9 12 | (-) 659 | -0.005234 |
| 8 3 1 3 | 1 1 1 1 | 1 13 | (+) 660 | 0.003257 |
| 8 3 1 3 | 1 1 1 1 | 1 13 | (-) 660 | -0.004151 |
| 8 3 1 3 | 1 2 1 1 | 1 14 | (-) 669 | -0.006584 |
| 7 3 2 3 | 1 1 1 1 | 3 13 | (+) 662 | 0.008993 |
| 7 3 2 3 | 1 1 1 1 | 3 13 | (-) 662 | -0.010984 |
| 7 3 2 3 | 2 1 1 1 | 4 13 | (-) 663 | 0.004211 |
| 7 3 2 3 | 3 1 1 1 | 5 13 | (-) 664 | -0.014865 |
| 6 3 3 3 | 1 1 1 1 | 6 13 | (-) 665 | 0.005773 |
| 6 3 3 3 | 2 1 1 1 | 7 13 | (-) 666 | -0.010563 |
| 4 3 5 3 | 1 1 1 1 | 9 13 | (-) 668 | 0.005727 |
| 4 3 5 3 | 1 2 1 1 | 9 14 | (+) 677 | 0.004008 |
| 4 3 5 3 | 1 2 1 1 | 9 14 | (-) 677 | -0.004317 |
| 8 5 1 5 | 1 1 1 1 | 1 15 | (+) 678 | -0.004779 |
| 8 5 1 5 | 1 1 1 1 | 1 15 | (-) 678 | 0.007659 |
| 8 5 1 5 | 1 2 1 1 | 1 16 | (-) 687 | 0.005481 |
| 7 5 2 5 | 3 1 1 1 | 5 15 | (+) 682 | 0.004261 |
| 7 5 2 5 | 3 1 1 1 | 5 15 | (-) 682 | -0.007853 |
| 6 5 3 5 | 1 1 1 1 | 6 15 | (+) 683 | -0.003586 |
| 6 5 3 5 | 2 1 1 1 | 7 15 | (-) 684 | -0.004205 |
| 4 5 5 5 | 1 1 1 1 | 9 15 | (-) 686 | -0.006702 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9796
Printed all single excitations greater than 0.199376
Printed all double excitations greater than 0.003158
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.7791 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8388 %
Double Excitation Contribution (+/-): 0.1574 % / 1.0039 %
||T1||/||T2|| : 9.2258
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 | | -0.692663 |
| 7 2 | 1 1 | 3 | | 0.692663 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 211 | 0.042091 |
| 7 2 1 1 | 2 2 2 2 | 5 4 | (-) 406 | -0.042091 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9814
Printed all single excitations greater than 0.198835
Printed all double excitations greater than 0.021552
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 30.0090 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.5743 %
Double Excitation Contribution (+/-): 0.5590 % / 97.8667 %
||T1||/||T2|| : 0.1265
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 | | 0.095794 |
| 8 1 | 1 2 | 2 | | -0.080626 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 211 | -0.676775 |
| 7 2 1 1 | 2 2 2 2 | 5 4 | (-) 406 | -0.676775 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9653
Printed all single excitations greater than 0.025094
Printed all double excitations greater than 0.198420
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= 0.763617
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.736237 20.034032
2 0.764044 20.790682
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= 0.764044
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.736237 20.034032
2 0.764043 20.790678
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 -107.491003172005207
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.0340 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3822 %
Double Excitation Contribution (+/-): 0.1223 % / 0.4955 %
||T1||/||T2|| : 12.6835
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 | | 0.690820 |
| 7 2 | 1 1 | 3 | | 0.690820 |
+-----------------------------------------------------------------------------+
| 1 4 5 1 | 4 1 1 2 | 22 2 | (-) 45 | -0.003348 |
| 5 3 1 2 | 1 1 1 1 | 1 3 | (-) 47 | -0.003348 |
| 5 3 1 2 | 6 1 1 1 | 6 3 | (-) 52 | 0.003179 |
| 5 3 1 2 | 2 1 2 1 | 8 3 | (-) 54 | 0.003179 |
| 7 3 3 2 | 1 2 1 1 | 16 4 | (+) 85 | -0.004938 |
| 1 3 5 2 | 1 2 1 1 | 19 4 | (-) 88 | -0.004474 |
| 1 3 5 2 | 3 2 1 1 | 21 4 | (-) 90 | -0.006022 |
| 5 2 1 3 | 3 1 1 1 | 3 5 | (-) 95 | 0.004049 |
| 5 2 1 3 | 4 1 1 1 | 4 5 | (-) 96 | 0.003975 |
| 5 2 1 3 | 5 1 1 1 | 5 5 | (-) 97 | 0.005140 |
| 5 2 1 3 | 1 2 1 1 | 1 6 | (+) 116 | 0.003585 |
| 5 2 1 3 | 1 2 1 1 | 1 6 | (-) 116 | 0.005140 |
| 5 2 1 3 | 3 2 1 1 | 3 6 | (-) 118 | 0.004049 |
| 6 2 2 3 | 2 1 1 1 | 14 5 | (+) 106 | -0.004938 |
| 6 2 2 3 | 2 2 1 1 | 14 6 | (-) 129 | -0.003794 |
| 7 2 3 3 | 1 1 1 1 | 16 5 | (+) 108 | -0.008898 |
| 7 2 3 3 | 2 1 1 1 | 17 5 | (-) 109 | -0.006022 |
| 7 2 3 3 | 1 2 1 1 | 16 6 | (-) 131 | -0.003794 |
| 1 2 5 3 | 1 1 1 1 | 19 5 | (-) 111 | -0.004474 |
| 1 2 5 3 | 5 1 1 1 | 23 5 | (+) 115 | -0.004239 |
| 1 2 5 3 | 5 1 1 1 | 23 5 | (-) 115 | 0.003975 |
| 1 2 5 3 | 3 2 1 1 | 21 6 | (-) 136 | 0.003243 |
| 1 2 5 3 | 4 2 1 1 | 22 6 | (-) 137 | 0.004733 |
| 1 2 5 3 | 5 2 1 1 | 23 6 | (-) 138 | 0.003243 |
| 5 8 1 5 | 1 1 1 1 | 1 7 | (-) 139 | 0.004733 |
| 6 3 1 1 | 1 1 1 1 | 1 1 | (-) 162 | -0.005066 |
| 6 3 1 1 | 2 1 1 1 | 2 1 | (-) 163 | 0.004496 |
| 6 3 1 1 | 3 1 1 1 | 3 1 | (-) 164 | 0.004608 |
| 6 3 1 1 | 1 1 2 1 | 4 1 | (-) 165 | -0.004200 |
| 6 3 1 1 | 2 1 2 1 | 5 1 | (-) 166 | -0.011643 |
| 6 3 1 1 | 3 2 1 1 | 3 2 | (-) 179 | 0.003583 |
| 6 3 1 1 | 3 2 2 2 | 6 4 | (-) 212 | 0.003993 |
| 5 3 2 1 | 2 1 1 1 | 8 1 | (-) 169 | -0.007224 |
| 5 3 2 1 | 5 1 1 1 | 11 1 | (-) 172 | -0.006755 |
| 5 3 2 1 | 6 1 1 1 | 12 1 | (-) 173 | 0.006071 |
| 5 3 2 1 | 4 1 1 2 | 10 3 | (+) 201 | 0.003538 |
| 5 3 2 1 | 5 1 1 2 | 11 3 | (+) 202 | -0.003456 |
| 8 3 3 1 | 1 1 1 2 | 13 3 | (-) 204 | -0.004145 |
| 2 3 5 1 | 1 1 1 2 | 14 3 | (-) 205 | -0.007875 |
| 2 3 5 1 | 2 1 1 2 | 15 3 | (-) 206 | -0.004364 |
| 6 4 1 2 | 3 1 1 1 | 3 5 | (-) 224 | -0.004026 |
| 6 1 1 3 | 1 2 2 1 | 4 7 | (-) 255 | -0.003219 |
| 6 1 1 3 | 3 3 1 1 | 3 8 | (+) 269 | 0.003478 |
| 6 1 1 3 | 2 4 1 1 | 2 9 | (-) 283 | 0.003801 |
| 5 1 2 3 | 5 1 1 1 | 11 6 | (-) 247 | 0.004043 |
| 5 1 2 3 | 1 3 1 1 | 7 8 | (-) 273 | -0.005393 |
| 5 1 2 3 | 4 3 1 1 | 10 8 | (+) 276 | 0.004232 |
| 5 1 2 3 | 4 3 1 1 | 10 8 | (-) 276 | -0.006670 |
| 5 1 2 3 | 2 4 1 1 | 8 9 | (+) 289 | -0.003148 |
| 8 1 3 3 | 1 2 1 1 | 13 7 | (+) 264 | 0.004132 |
| 2 1 5 3 | 1 1 1 1 | 14 6 | (+) 250 | -0.007802 |
| 2 1 5 3 | 1 1 1 1 | 14 6 | (-) 250 | 0.009524 |
| 2 1 5 3 | 2 1 1 1 | 15 6 | (+) 251 | -0.004034 |
| 2 1 5 3 | 2 1 1 1 | 15 6 | (-) 251 | -0.005519 |
| 6 7 1 5 | 2 2 1 1 | 2 12 | (-) 328 | 0.009262 |
| 6 7 1 5 | 3 2 1 1 | 3 12 | (-) 329 | -0.003364 |
| 5 7 2 5 | 3 3 1 1 | 9 13 | (+) 350 | -0.003327 |
| 8 7 3 5 | 1 3 1 1 | 13 13 | (-) 354 | 0.005256 |
| 2 7 5 5 | 1 1 1 1 | 14 11 | (-) 325 | 0.003327 |
| 7 2 1 1 | 1 1 1 1 | 1 1 | (-) 357 | -0.005066 |
| 7 2 1 1 | 2 1 1 1 | 2 1 | (-) 358 | 0.004496 |
| 7 2 1 1 | 3 1 1 1 | 3 1 | (-) 359 | 0.004608 |
| 7 2 1 1 | 1 1 2 1 | 4 1 | (-) 360 | -0.004200 |
| 7 2 1 1 | 1 2 2 2 | 4 4 | (-) 405 | -0.007875 |
| 7 2 1 1 | 3 2 2 2 | 6 4 | (-) 407 | 0.003993 |
| 8 2 2 1 | 1 1 1 1 | 7 1 | (-) 363 | 0.007224 |
| 5 2 3 1 | 3 1 1 1 | 10 1 | (-) 366 | -0.011643 |
| 5 2 3 1 | 4 1 1 1 | 11 1 | (-) 367 | -0.006755 |
| 5 2 3 1 | 5 1 1 1 | 12 1 | (-) 368 | 0.006071 |
| 5 2 3 1 | 1 2 1 1 | 8 2 | (-) 379 | 0.003583 |
| 5 2 3 1 | 3 1 1 2 | 10 3 | (+) 396 | 0.003538 |
| 5 2 3 1 | 4 1 1 2 | 11 3 | (+) 397 | -0.003456 |
| 5 2 3 1 | 6 1 1 2 | 13 3 | (-) 399 | -0.004145 |
| 3 2 5 1 | 1 1 1 2 | 14 3 | (-) 400 | -0.004364 |
| 7 1 1 2 | 3 1 1 1 | 3 5 | (-) 419 | -0.004026 |
| 7 1 1 2 | 2 4 1 1 | 2 8 | (-) 463 | -0.003219 |
| 7 1 1 2 | 1 5 1 1 | 1 9 | (+) 477 | 0.003478 |
| 7 1 1 2 | 1 5 2 1 | 4 9 | (-) 480 | 0.005393 |
| 5 1 3 2 | 3 2 1 1 | 10 6 | (-) 441 | -0.003327 |
| 5 1 3 2 | 1 3 1 1 | 8 7 | (-) 454 | -0.004043 |
| 5 1 3 2 | 5 3 1 1 | 12 7 | (+) 458 | -0.007802 |
| 5 1 3 2 | 5 3 1 1 | 12 7 | (-) 458 | 0.009524 |
| 5 1 3 2 | 6 3 1 1 | 13 7 | (+) 459 | -0.004034 |
| 5 1 3 2 | 6 3 1 1 | 13 7 | (-) 459 | -0.005519 |
| 5 1 3 2 | 4 4 1 1 | 11 8 | (+) 472 | 0.004132 |
| 5 1 3 2 | 1 5 1 1 | 8 9 | (+) 484 | 0.004232 |
| 5 1 3 2 | 1 5 1 1 | 8 9 | (-) 484 | -0.006670 |
| 3 1 5 2 | 1 2 1 1 | 14 6 | (-) 445 | 0.009262 |
| 3 1 5 2 | 2 2 1 1 | 15 6 | (-) 446 | -0.003364 |
| 7 4 1 3 | 2 1 2 1 | 5 10 | (-) 496 | -0.003801 |
| 7 4 1 3 | 3 1 2 1 | 6 10 | (+) 497 | 0.003148 |
| 5 6 3 5 | 1 3 1 1 | 8 13 | (+) 544 | -0.003327 |
| 5 6 3 5 | 6 3 1 1 | 13 13 | (-) 549 | 0.005256 |
| 8 1 1 1 | 1 1 1 2 | 1 6 | (+) 597 | 0.007725 |
| 8 1 1 1 | 1 1 1 2 | 1 6 | (-) 597 | -0.012667 |
| 8 1 1 1 | 1 2 1 2 | 1 7 | (-) 606 | -0.010453 |
| 8 1 1 1 | 1 4 1 2 | 1 9 | (-) 624 | -0.007826 |
| 7 1 2 1 | 3 5 1 1 | 5 5 | (+) 592 | -0.004753 |
| 7 1 2 1 | 1 1 1 2 | 3 6 | (-) 599 | 0.005220 |
| 7 1 2 1 | 2 1 1 2 | 4 6 | (+) 600 | 0.003258 |
| 7 1 2 1 | 2 1 1 2 | 4 6 | (-) 600 | -0.004151 |
| 7 1 2 1 | 1 2 1 2 | 3 7 | (-) 608 | 0.005720 |
| 7 1 2 1 | 2 2 1 2 | 4 7 | (-) 609 | 0.006574 |
| 7 1 2 1 | 1 3 1 2 | 3 8 | (+) 617 | 0.003989 |
| 7 1 2 1 | 1 3 1 2 | 3 8 | (-) 617 | -0.004300 |
| 7 1 2 1 | 2 3 1 2 | 4 8 | (+) 618 | -0.004762 |
| 7 1 2 1 | 2 3 1 2 | 4 8 | (-) 618 | 0.007637 |
| 7 1 2 1 | 1 4 1 2 | 3 9 | (-) 626 | -0.006671 |
| 7 1 2 1 | 2 4 1 2 | 4 9 | (-) 627 | 0.005476 |
| 6 1 3 1 | 1 5 1 1 | 6 5 | (-) 593 | 0.003545 |
| 6 1 3 1 | 2 5 1 1 | 7 5 | (+) 594 | 0.004657 |
| 6 1 3 1 | 2 5 1 1 | 7 5 | (-) 594 | 0.006995 |
| 6 1 3 1 | 3 5 1 1 | 8 5 | (+) 595 | -0.003202 |
| 6 1 3 1 | 1 1 1 2 | 6 6 | (-) 602 | -0.014742 |
| 6 1 3 1 | 2 1 1 2 | 7 6 | (-) 603 | 0.005776 |
| 6 1 3 1 | 3 1 1 2 | 8 6 | (-) 604 | -0.010872 |
| 6 1 3 1 | 3 3 1 2 | 8 8 | (-) 622 | -0.004188 |
| 4 1 5 1 | 1 1 1 2 | 9 6 | (-) 605 | 0.004216 |
| 8 2 1 2 | 1 2 2 1 | 2 12 | (+) 652 | -0.004753 |
| 7 2 2 2 | 1 2 1 1 | 3 12 | (-) 653 | 0.003545 |
| 7 2 2 2 | 2 2 1 1 | 4 12 | (+) 654 | -0.004657 |
| 7 2 2 2 | 2 2 1 1 | 4 12 | (-) 654 | -0.006995 |
| 7 2 2 2 | 3 2 1 1 | 5 12 | (+) 655 | -0.003202 |
| 6 2 3 2 | 2 2 1 1 | 7 12 | (+) 657 | 0.007725 |
| 6 2 3 2 | 2 2 1 1 | 7 12 | (-) 657 | -0.012667 |
| 4 2 5 2 | 1 2 1 1 | 9 12 | (-) 659 | -0.005220 |
| 8 3 1 3 | 1 1 1 1 | 1 13 | (+) 660 | 0.003258 |
| 8 3 1 3 | 1 1 1 1 | 1 13 | (-) 660 | -0.004151 |
| 8 3 1 3 | 1 2 1 1 | 1 14 | (-) 669 | -0.006574 |
| 7 3 2 3 | 1 1 1 1 | 3 13 | (+) 662 | 0.008898 |
| 7 3 2 3 | 1 1 1 1 | 3 13 | (-) 662 | -0.010872 |
| 7 3 2 3 | 2 1 1 1 | 4 13 | (-) 663 | 0.004216 |
| 7 3 2 3 | 3 1 1 1 | 5 13 | (-) 664 | -0.014742 |
| 6 3 3 3 | 1 1 1 1 | 6 13 | (-) 665 | 0.005776 |
| 6 3 3 3 | 2 1 1 1 | 7 13 | (-) 666 | -0.010453 |
| 4 3 5 3 | 1 1 1 1 | 9 13 | (-) 668 | 0.005720 |
| 4 3 5 3 | 1 2 1 1 | 9 14 | (+) 677 | 0.003989 |
| 4 3 5 3 | 1 2 1 1 | 9 14 | (-) 677 | -0.004300 |
| 8 5 1 5 | 1 1 1 1 | 1 15 | (+) 678 | -0.004762 |
| 8 5 1 5 | 1 1 1 1 | 1 15 | (-) 678 | 0.007637 |
| 8 5 1 5 | 1 2 1 1 | 1 16 | (-) 687 | 0.005476 |
| 7 5 2 5 | 3 1 1 1 | 5 15 | (+) 682 | 0.004239 |
| 7 5 2 5 | 3 1 1 1 | 5 15 | (-) 682 | -0.007826 |
| 6 5 3 5 | 1 1 1 1 | 6 15 | (+) 683 | -0.003585 |
| 6 5 3 5 | 2 1 1 1 | 7 15 | (-) 684 | -0.004188 |
| 4 5 5 5 | 1 1 1 1 | 9 15 | (-) 686 | -0.006671 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9796
Printed all single excitations greater than 0.199381
Printed all double excitations greater than 0.003144
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.7907 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8602 %
Double Excitation Contribution (+/-): 0.1555 % / 0.9843 %
||T1||/||T2|| : 9.3130
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 | | -0.692742 |
| 7 2 | 1 1 | 3 | | 0.692742 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 211 | 0.041285 |
| 7 2 1 1 | 2 2 2 2 | 5 4 | (-) 406 | -0.041285 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9814
Printed all single excitations greater than 0.198857
Printed all double excitations greater than 0.021353
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.736237
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.736236 20.034006
Converged root to diff. 0.000001 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 1 -107.518810340444546
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.0340 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3822 %
Double Excitation Contribution (+/-): 0.1223 % / 0.4955 %
||T1||/||T2|| : 12.6835
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 | | 0.690820 |
| 7 2 | 1 1 | 3 | | 0.690820 |
+-----------------------------------------------------------------------------+
| 1 4 5 1 | 4 1 1 2 | 22 2 | (-) 45 | -0.003348 |
| 5 3 1 2 | 1 1 1 1 | 1 3 | (-) 47 | -0.003348 |
| 5 3 1 2 | 6 1 1 1 | 6 3 | (-) 52 | 0.003179 |
| 5 3 1 2 | 2 1 2 1 | 8 3 | (-) 54 | 0.003179 |
| 7 3 3 2 | 1 2 1 1 | 16 4 | (+) 85 | -0.004938 |
| 1 3 5 2 | 1 2 1 1 | 19 4 | (-) 88 | -0.004474 |
| 1 3 5 2 | 3 2 1 1 | 21 4 | (-) 90 | -0.006022 |
| 5 2 1 3 | 3 1 1 1 | 3 5 | (-) 95 | 0.004049 |
| 5 2 1 3 | 4 1 1 1 | 4 5 | (-) 96 | 0.003975 |
| 5 2 1 3 | 5 1 1 1 | 5 5 | (-) 97 | 0.005140 |
| 5 2 1 3 | 1 2 1 1 | 1 6 | (+) 116 | 0.003585 |
| 5 2 1 3 | 1 2 1 1 | 1 6 | (-) 116 | 0.005140 |
| 5 2 1 3 | 3 2 1 1 | 3 6 | (-) 118 | 0.004049 |
| 6 2 2 3 | 2 1 1 1 | 14 5 | (+) 106 | -0.004938 |
| 6 2 2 3 | 2 2 1 1 | 14 6 | (-) 129 | -0.003794 |
| 7 2 3 3 | 1 1 1 1 | 16 5 | (+) 108 | -0.008898 |
| 7 2 3 3 | 2 1 1 1 | 17 5 | (-) 109 | -0.006022 |
| 7 2 3 3 | 1 2 1 1 | 16 6 | (-) 131 | -0.003794 |
| 1 2 5 3 | 1 1 1 1 | 19 5 | (-) 111 | -0.004474 |
| 1 2 5 3 | 5 1 1 1 | 23 5 | (+) 115 | -0.004239 |
| 1 2 5 3 | 5 1 1 1 | 23 5 | (-) 115 | 0.003975 |
| 1 2 5 3 | 3 2 1 1 | 21 6 | (-) 136 | 0.003243 |
| 1 2 5 3 | 4 2 1 1 | 22 6 | (-) 137 | 0.004733 |
| 1 2 5 3 | 5 2 1 1 | 23 6 | (-) 138 | 0.003243 |
| 5 8 1 5 | 1 1 1 1 | 1 7 | (-) 139 | 0.004733 |
| 6 3 1 1 | 1 1 1 1 | 1 1 | (-) 162 | -0.005066 |
| 6 3 1 1 | 2 1 1 1 | 2 1 | (-) 163 | 0.004496 |
| 6 3 1 1 | 3 1 1 1 | 3 1 | (-) 164 | 0.004608 |
| 6 3 1 1 | 1 1 2 1 | 4 1 | (-) 165 | -0.004200 |
| 6 3 1 1 | 2 1 2 1 | 5 1 | (-) 166 | -0.011643 |
| 6 3 1 1 | 3 2 1 1 | 3 2 | (-) 179 | 0.003583 |
| 6 3 1 1 | 3 2 2 2 | 6 4 | (-) 212 | 0.003993 |
| 5 3 2 1 | 2 1 1 1 | 8 1 | (-) 169 | -0.007224 |
| 5 3 2 1 | 5 1 1 1 | 11 1 | (-) 172 | -0.006755 |
| 5 3 2 1 | 6 1 1 1 | 12 1 | (-) 173 | 0.006071 |
| 5 3 2 1 | 4 1 1 2 | 10 3 | (+) 201 | 0.003538 |
| 5 3 2 1 | 5 1 1 2 | 11 3 | (+) 202 | -0.003456 |
| 8 3 3 1 | 1 1 1 2 | 13 3 | (-) 204 | -0.004145 |
| 2 3 5 1 | 1 1 1 2 | 14 3 | (-) 205 | -0.007875 |
| 2 3 5 1 | 2 1 1 2 | 15 3 | (-) 206 | -0.004364 |
| 6 4 1 2 | 3 1 1 1 | 3 5 | (-) 224 | -0.004026 |
| 6 1 1 3 | 1 2 2 1 | 4 7 | (-) 255 | -0.003219 |
| 6 1 1 3 | 3 3 1 1 | 3 8 | (+) 269 | 0.003478 |
| 6 1 1 3 | 2 4 1 1 | 2 9 | (-) 283 | 0.003801 |
| 5 1 2 3 | 5 1 1 1 | 11 6 | (-) 247 | 0.004043 |
| 5 1 2 3 | 1 3 1 1 | 7 8 | (-) 273 | -0.005393 |
| 5 1 2 3 | 4 3 1 1 | 10 8 | (+) 276 | 0.004232 |
| 5 1 2 3 | 4 3 1 1 | 10 8 | (-) 276 | -0.006670 |
| 5 1 2 3 | 2 4 1 1 | 8 9 | (+) 289 | -0.003148 |
| 8 1 3 3 | 1 2 1 1 | 13 7 | (+) 264 | 0.004132 |
| 2 1 5 3 | 1 1 1 1 | 14 6 | (+) 250 | -0.007802 |
| 2 1 5 3 | 1 1 1 1 | 14 6 | (-) 250 | 0.009524 |
| 2 1 5 3 | 2 1 1 1 | 15 6 | (+) 251 | -0.004034 |
| 2 1 5 3 | 2 1 1 1 | 15 6 | (-) 251 | -0.005519 |
| 6 7 1 5 | 2 2 1 1 | 2 12 | (-) 328 | 0.009262 |
| 6 7 1 5 | 3 2 1 1 | 3 12 | (-) 329 | -0.003364 |
| 5 7 2 5 | 3 3 1 1 | 9 13 | (+) 350 | -0.003327 |
| 8 7 3 5 | 1 3 1 1 | 13 13 | (-) 354 | 0.005256 |
| 2 7 5 5 | 1 1 1 1 | 14 11 | (-) 325 | 0.003327 |
| 7 2 1 1 | 1 1 1 1 | 1 1 | (-) 357 | -0.005066 |
| 7 2 1 1 | 2 1 1 1 | 2 1 | (-) 358 | 0.004496 |
| 7 2 1 1 | 3 1 1 1 | 3 1 | (-) 359 | 0.004608 |
| 7 2 1 1 | 1 1 2 1 | 4 1 | (-) 360 | -0.004200 |
| 7 2 1 1 | 1 2 2 2 | 4 4 | (-) 405 | -0.007875 |
| 7 2 1 1 | 3 2 2 2 | 6 4 | (-) 407 | 0.003993 |
| 8 2 2 1 | 1 1 1 1 | 7 1 | (-) 363 | 0.007224 |
| 5 2 3 1 | 3 1 1 1 | 10 1 | (-) 366 | -0.011643 |
| 5 2 3 1 | 4 1 1 1 | 11 1 | (-) 367 | -0.006755 |
| 5 2 3 1 | 5 1 1 1 | 12 1 | (-) 368 | 0.006071 |
| 5 2 3 1 | 1 2 1 1 | 8 2 | (-) 379 | 0.003583 |
| 5 2 3 1 | 3 1 1 2 | 10 3 | (+) 396 | 0.003538 |
| 5 2 3 1 | 4 1 1 2 | 11 3 | (+) 397 | -0.003456 |
| 5 2 3 1 | 6 1 1 2 | 13 3 | (-) 399 | -0.004145 |
| 3 2 5 1 | 1 1 1 2 | 14 3 | (-) 400 | -0.004364 |
| 7 1 1 2 | 3 1 1 1 | 3 5 | (-) 419 | -0.004026 |
| 7 1 1 2 | 2 4 1 1 | 2 8 | (-) 463 | -0.003219 |
| 7 1 1 2 | 1 5 1 1 | 1 9 | (+) 477 | 0.003478 |
| 7 1 1 2 | 1 5 2 1 | 4 9 | (-) 480 | 0.005393 |
| 5 1 3 2 | 3 2 1 1 | 10 6 | (-) 441 | -0.003327 |
| 5 1 3 2 | 1 3 1 1 | 8 7 | (-) 454 | -0.004043 |
| 5 1 3 2 | 5 3 1 1 | 12 7 | (+) 458 | -0.007802 |
| 5 1 3 2 | 5 3 1 1 | 12 7 | (-) 458 | 0.009524 |
| 5 1 3 2 | 6 3 1 1 | 13 7 | (+) 459 | -0.004034 |
| 5 1 3 2 | 6 3 1 1 | 13 7 | (-) 459 | -0.005519 |
| 5 1 3 2 | 4 4 1 1 | 11 8 | (+) 472 | 0.004132 |
| 5 1 3 2 | 1 5 1 1 | 8 9 | (+) 484 | 0.004232 |
| 5 1 3 2 | 1 5 1 1 | 8 9 | (-) 484 | -0.006670 |
| 3 1 5 2 | 1 2 1 1 | 14 6 | (-) 445 | 0.009262 |
| 3 1 5 2 | 2 2 1 1 | 15 6 | (-) 446 | -0.003364 |
| 7 4 1 3 | 2 1 2 1 | 5 10 | (-) 496 | -0.003801 |
| 7 4 1 3 | 3 1 2 1 | 6 10 | (+) 497 | 0.003148 |
| 5 6 3 5 | 1 3 1 1 | 8 13 | (+) 544 | -0.003327 |
| 5 6 3 5 | 6 3 1 1 | 13 13 | (-) 549 | 0.005256 |
| 8 1 1 1 | 1 1 1 2 | 1 6 | (+) 597 | 0.007725 |
| 8 1 1 1 | 1 1 1 2 | 1 6 | (-) 597 | -0.012667 |
| 8 1 1 1 | 1 2 1 2 | 1 7 | (-) 606 | -0.010453 |
| 8 1 1 1 | 1 4 1 2 | 1 9 | (-) 624 | -0.007826 |
| 7 1 2 1 | 3 5 1 1 | 5 5 | (+) 592 | -0.004753 |
| 7 1 2 1 | 1 1 1 2 | 3 6 | (-) 599 | 0.005220 |
| 7 1 2 1 | 2 1 1 2 | 4 6 | (+) 600 | 0.003258 |
| 7 1 2 1 | 2 1 1 2 | 4 6 | (-) 600 | -0.004151 |
| 7 1 2 1 | 1 2 1 2 | 3 7 | (-) 608 | 0.005720 |
| 7 1 2 1 | 2 2 1 2 | 4 7 | (-) 609 | 0.006574 |
| 7 1 2 1 | 1 3 1 2 | 3 8 | (+) 617 | 0.003989 |
| 7 1 2 1 | 1 3 1 2 | 3 8 | (-) 617 | -0.004300 |
| 7 1 2 1 | 2 3 1 2 | 4 8 | (+) 618 | -0.004762 |
| 7 1 2 1 | 2 3 1 2 | 4 8 | (-) 618 | 0.007637 |
| 7 1 2 1 | 1 4 1 2 | 3 9 | (-) 626 | -0.006671 |
| 7 1 2 1 | 2 4 1 2 | 4 9 | (-) 627 | 0.005476 |
| 6 1 3 1 | 1 5 1 1 | 6 5 | (-) 593 | 0.003545 |
| 6 1 3 1 | 2 5 1 1 | 7 5 | (+) 594 | 0.004657 |
| 6 1 3 1 | 2 5 1 1 | 7 5 | (-) 594 | 0.006995 |
| 6 1 3 1 | 3 5 1 1 | 8 5 | (+) 595 | -0.003202 |
| 6 1 3 1 | 1 1 1 2 | 6 6 | (-) 602 | -0.014742 |
| 6 1 3 1 | 2 1 1 2 | 7 6 | (-) 603 | 0.005776 |
| 6 1 3 1 | 3 1 1 2 | 8 6 | (-) 604 | -0.010872 |
| 6 1 3 1 | 3 3 1 2 | 8 8 | (-) 622 | -0.004188 |
| 4 1 5 1 | 1 1 1 2 | 9 6 | (-) 605 | 0.004216 |
| 8 2 1 2 | 1 2 2 1 | 2 12 | (+) 652 | -0.004753 |
| 7 2 2 2 | 1 2 1 1 | 3 12 | (-) 653 | 0.003545 |
| 7 2 2 2 | 2 2 1 1 | 4 12 | (+) 654 | -0.004657 |
| 7 2 2 2 | 2 2 1 1 | 4 12 | (-) 654 | -0.006995 |
| 7 2 2 2 | 3 2 1 1 | 5 12 | (+) 655 | -0.003202 |
| 6 2 3 2 | 2 2 1 1 | 7 12 | (+) 657 | 0.007725 |
| 6 2 3 2 | 2 2 1 1 | 7 12 | (-) 657 | -0.012667 |
| 4 2 5 2 | 1 2 1 1 | 9 12 | (-) 659 | -0.005220 |
| 8 3 1 3 | 1 1 1 1 | 1 13 | (+) 660 | 0.003258 |
| 8 3 1 3 | 1 1 1 1 | 1 13 | (-) 660 | -0.004151 |
| 8 3 1 3 | 1 2 1 1 | 1 14 | (-) 669 | -0.006574 |
| 7 3 2 3 | 1 1 1 1 | 3 13 | (+) 662 | 0.008898 |
| 7 3 2 3 | 1 1 1 1 | 3 13 | (-) 662 | -0.010872 |
| 7 3 2 3 | 2 1 1 1 | 4 13 | (-) 663 | 0.004216 |
| 7 3 2 3 | 3 1 1 1 | 5 13 | (-) 664 | -0.014742 |
| 6 3 3 3 | 1 1 1 1 | 6 13 | (-) 665 | 0.005776 |
| 6 3 3 3 | 2 1 1 1 | 7 13 | (-) 666 | -0.010453 |
| 4 3 5 3 | 1 1 1 1 | 9 13 | (-) 668 | 0.005720 |
| 4 3 5 3 | 1 2 1 1 | 9 14 | (+) 677 | 0.003989 |
| 4 3 5 3 | 1 2 1 1 | 9 14 | (-) 677 | -0.004300 |
| 8 5 1 5 | 1 1 1 1 | 1 15 | (+) 678 | -0.004762 |
| 8 5 1 5 | 1 1 1 1 | 1 15 | (-) 678 | 0.007637 |
| 8 5 1 5 | 1 2 1 1 | 1 16 | (-) 687 | 0.005476 |
| 7 5 2 5 | 3 1 1 1 | 5 15 | (+) 682 | 0.004239 |
| 7 5 2 5 | 3 1 1 1 | 5 15 | (-) 682 | -0.007826 |
| 6 5 3 5 | 1 1 1 1 | 6 15 | (+) 683 | -0.003585 |
| 6 5 3 5 | 2 1 1 1 | 7 15 | (-) 684 | -0.004188 |
| 4 5 5 5 | 1 1 1 1 | 9 15 | (-) 686 | -0.006671 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9796
Printed all single excitations greater than 0.199381
Printed all double excitations greater than 0.003144
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -108.0082895335
Total MP2 energy: -108.2350851271
Total CC2 energy: -108.2358789073
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.9097015 | 24.75424 | 199656.410 | 97.32 |
| ^1Ag | 2 | 0.9774835 | 26.59868 | 214532.827 | 96.35 |
| ^1Ag | 3 | 1.1037747 | 30.03524 | 242250.540 | 96.72 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.8103689 | 22.05126 | 177855.405 | 99.57 |
| ^3Ag | 2 | 0.9597501 | 26.11613 | 210640.800 | 98.73 |
| ^3Ag | 3 | 1.0143673 | 27.60234 | 222627.888 | 98.89 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.6573837 | 17.88832 | 144279.045 | 96.96 |
| ^1B3u | 2 | 0.9341017 | 25.41820 | 205011.630 | 97.30 |
| ^1B3u | 3 | 1.1747270 | 31.96595 | 257822.766 | 97.62 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.5501324 | 14.96986 | 120740.107 | 99.33 |
| ^3B3u | 2 | 0.9054921 | 24.63969 | 198732.544 | 99.21 |
| ^3B3u | 3 | 1.1519224 | 31.34540 | 252817.752 | 99.37 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.6573837 | 17.88832 | 144279.045 | 96.96 |
| ^1B2u | 2 | 0.9341017 | 25.41820 | 205011.630 | 97.30 |
| ^1B2u | 3 | 1.1747270 | 31.96595 | 257822.766 | 97.62 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.5501324 | 14.96986 | 120740.107 | 99.33 |
| ^3B2u | 2 | 0.9054921 | 24.63969 | 198732.544 | 99.21 |
| ^3B2u | 3 | 1.1519224 | 31.34540 | 252817.752 | 99.37 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 1.1251658 | 30.61732 | 246945.343 | 98.12 |
| ^1B1g | 2 | 1.1293692 | 30.73170 | 247867.879 | 98.22 |
| ^1B1g | 3 | 1.7873896 | 48.63735 | 392286.675 | 95.64 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 1.1018984 | 29.98418 | 241838.734 | 99.50 |
| ^3B1g | 2 | 1.1307251 | 30.76860 | 248165.482 | 99.44 |
| ^3B1g | 3 | 1.7717121 | 48.21074 | 388845.864 | 99.29 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.7848358 | 21.35647 | 172251.551 | 98.14 |
| ^1B1u | 2 | 0.8679557 | 23.61828 | 190494.262 | 97.19 |
| ^1B1u | 3 | 0.9297512 | 25.29982 | 204056.793 | 97.43 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.6975473 | 18.98123 | 153093.937 | 99.59 |
| ^3B1u | 2 | 0.7395351 | 20.12377 | 162309.184 | 99.56 |
| ^3B1u | 3 | 0.8086639 | 22.00486 | 177481.203 | 99.46 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.6036201 | 16.42534 | 132479.300 | 97.11 |
| ^1B2g | 2 | 0.9391586 | 25.55581 | 206121.489 | 97.33 |
| ^1B2g | 3 | 1.1086760 | 30.16861 | 243326.262 | 97.02 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.5386313 | 14.65690 | 118215.914 | 99.30 |
| ^3B2g | 2 | 0.9240168 | 25.14378 | 202798.241 | 99.25 |
| ^3B2g | 3 | 1.0935805 | 29.75784 | 240013.184 | 99.09 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.6036201 | 16.42534 | 132479.300 | 97.11 |
| ^1B3g | 2 | 0.9391586 | 25.55581 | 206121.489 | 97.33 |
| ^1B3g | 3 | 1.1086760 | 30.16861 | 243326.262 | 97.02 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.5386313 | 14.65690 | 118215.914 | 99.30 |
| ^3B3g | 2 | 0.9240168 | 25.14378 | 202798.241 | 99.25 |
| ^3B3g | 3 | 1.0935805 | 29.75784 | 240013.184 | 99.09 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.7758034 | 21.11068 | 170269.168 | 98.48 |
| ^1Au | 2 | 0.7848366 | 21.35649 | 172251.720 | 98.14 |
| ^1Au | 3 | 1.5255356 | 41.51193 | 334816.354 | 96.62 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.7395359 | 20.12379 | 162309.357 | 99.56 |
| ^3Au | 2 | 0.7742115 | 21.06737 | 169919.781 | 99.42 |
| ^3Au | 3 | 1.4974644 | 40.74808 | 328655.443 | 99.03 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -107.3261773574
2 ^1Ag -107.2583954160
3 ^1Ag -107.1321042209
1 ^3Ag -107.4255100499
2 ^3Ag -107.2761287975
3 ^3Ag -107.2215116029
1 ^1B3u -107.5784952011
2 ^1B3u -107.3017771817
3 ^1B3u -107.0611519407
1 ^3B3u -107.6857464977
2 ^3B3u -107.3303868014
3 ^3B3u -107.0839564594
1 ^1B2u -107.5784952011
2 ^1B2u -107.3017771817
3 ^1B2u -107.0611519407
1 ^3B2u -107.6857464977
2 ^3B2u -107.3303868014
3 ^3B2u -107.0839564594
1 ^1B1g -107.1107131239
2 ^1B1g -107.1065097437
3 ^1B1g -106.4484892834
1 ^3B1g -107.1339805468
2 ^3B1g -107.1051537615
3 ^3B1g -106.4641667741
1 ^1B1u -107.4510430865
2 ^1B1u -107.3679231769
3 ^1B1u -107.3061277401
1 ^3B1u -107.5383315971
2 ^3B1u -107.4963438440
3 ^3B1u -107.4272150370
1 ^1B2g -107.6322587965
2 ^1B2g -107.2967202916
3 ^1B2g -107.1272028719
1 ^3B2g -107.6972475666
2 ^3B2g -107.3118621223
3 ^3B2g -107.1422983657
1 ^1B3g -107.6322587965
2 ^1B3g -107.2967202916
3 ^1B3g -107.1272028719
1 ^3B3g -107.6972475666
2 ^3B3g -107.3118621223
3 ^3B3g -107.1422983657
1 ^1Au -107.4600754854
2 ^1Au -107.4510423175
3 ^1Au -106.7103433355
1 ^3Au -107.4963430535
2 ^3Au -107.4616674118
3 ^3Au -106.7384145145
Total SCF energy: -108.0082895335
Total RSTAR energy: -108.2358789073
Total CCSD energy: -108.2500240837
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.9033575 | 24.58161 | 198264.046 | 95.75 |
| ^1Ag | 2 | 0.9744989 | 26.51746 | 213877.775 | 95.05 |
| ^1Ag | 3 | 1.0944059 | 29.78030 | 240194.326 | 94.92 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.8079302 | 21.98490 | 177320.186 | 99.34 |
| ^3Ag | 2 | 0.9575526 | 26.05633 | 210158.508 | 98.53 |
| ^3Ag | 3 | 1.0116535 | 27.52849 | 222032.277 | 98.55 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.6503111 | 17.69586 | 142726.783 | 94.98 |
| ^1B3u | 2 | 0.9264654 | 25.21041 | 203335.656 | 95.79 |
| ^1B3u | 3 | 1.1653925 | 31.71194 | 255774.079 | 96.02 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.5475639 | 14.89997 | 120176.376 | 99.07 |
| ^3B3u | 2 | 0.8986992 | 24.45485 | 197241.684 | 98.87 |
| ^3B3u | 3 | 1.1437965 | 31.12429 | 251034.315 | 99.01 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.6503111 | 17.69586 | 142726.783 | 94.98 |
| ^1B2u | 2 | 0.9264654 | 25.21041 | 203335.656 | 95.79 |
| ^1B2u | 3 | 1.1653925 | 31.71194 | 255774.079 | 96.02 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.5475639 | 14.89997 | 120176.376 | 99.07 |
| ^3B2u | 2 | 0.8986992 | 24.45485 | 197241.684 | 98.87 |
| ^3B2u | 3 | 1.1437965 | 31.12429 | 251034.315 | 99.01 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 1.1138350 | 30.30899 | 244458.519 | 96.64 |
| ^1B1g | 2 | 1.1170539 | 30.39658 | 245164.983 | 96.58 |
| ^1B1g | 3 | 1.1754580 | 31.98584 | 257983.210 | 0.54 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 1.0914785 | 29.70064 | 239551.850 | 99.11 |
| ^3B1g | 2 | 1.1182946 | 30.43034 | 245437.285 | 98.99 |
| ^3B1g | 3 | 1.1475078 | 31.22528 | 251848.845 | 0.11 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.7782900 | 21.17835 | 170814.913 | 96.75 |
| ^1B1u | 2 | 0.8635119 | 23.49735 | 189518.948 | 95.81 |
| ^1B1u | 3 | 0.9250658 | 25.17232 | 203028.484 | 96.08 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.6930092 | 18.85774 | 152097.946 | 99.48 |
| ^3B1u | 2 | 0.7365883 | 20.04359 | 161662.442 | 99.44 |
| ^3B1u | 3 | 0.8053001 | 21.91333 | 176742.945 | 99.21 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.5993160 | 16.30822 | 131534.650 | 95.67 |
| ^1B2g | 2 | 0.9332523 | 25.39509 | 204825.196 | 95.71 |
| ^1B2g | 3 | 1.0993544 | 29.91496 | 241280.408 | 95.25 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.5363378 | 14.59449 | 117712.542 | 99.08 |
| ^3B2g | 2 | 0.9182439 | 24.98669 | 201531.244 | 98.89 |
| ^3B2g | 3 | 1.0852888 | 29.53221 | 238193.353 | 98.66 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.5993160 | 16.30822 | 131534.650 | 95.67 |
| ^1B3g | 2 | 0.9332523 | 25.39509 | 204825.196 | 95.71 |
| ^1B3g | 3 | 1.0993544 | 29.91496 | 241280.408 | 95.25 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.5363378 | 14.59449 | 117712.542 | 99.08 |
| ^3B3g | 2 | 0.9182439 | 24.98669 | 201531.244 | 98.89 |
| ^3B3g | 3 | 1.0852888 | 29.53221 | 238193.353 | 98.66 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.7732463 | 21.04110 | 169707.949 | 97.93 |
| ^1Au | 2 | 0.7782900 | 21.17835 | 170814.913 | 96.75 |
| ^1Au | 3 | 1.3450881 | 36.60171 | 295212.714 | 0.07 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.7365880 | 20.04358 | 161662.383 | 99.44 |
| ^3Au | 2 | 0.7664756 | 20.85686 | 168221.951 | 99.03 |
| ^3Au | 3 | 1.1723787 | 31.90205 | 257307.376 | 2.05 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -107.3466666116
2 ^1Ag -107.2755252277
3 ^1Ag -107.1556181997
1 ^3Ag -107.4420938614
2 ^3Ag -107.2924714556
3 ^3Ag -107.2383705822
1 ^1B3u -107.5997130045
2 ^1B3u -107.3235586583
3 ^1B3u -107.0846316197
1 ^3B3u -107.7024602185
2 ^3B3u -107.3513248384
3 ^3B3u -107.1062275737
1 ^1B2u -107.5997130045
2 ^1B2u -107.3235586583
3 ^1B2u -107.0846316197
1 ^3B2u -107.7024602185
2 ^3B2u -107.3513248384
3 ^3B2u -107.1062275737
1 ^1B1g -107.1361891059
2 ^1B1g -107.1329702180
3 ^1B1g -107.0745660802
1 ^3B1g -107.1585455344
2 ^3B1g -107.1317295173
3 ^3B1g -107.1025163040
1 ^1B1u -107.4717340658
2 ^1B1u -107.3865122128
3 ^1B1u -107.3249582346
1 ^3B1u -107.5570148460
2 ^3B1u -107.5134357955
3 ^3B1u -107.4447239674
1 ^1B2g -107.6507081174
2 ^1B2g -107.3167718135
3 ^1B2g -107.1506696447
1 ^3B2g -107.7136862728
2 ^3B2g -107.3317801628
3 ^3B2g -107.1647353038
1 ^1B3g -107.6507081174
2 ^1B3g -107.3167718135
3 ^1B3g -107.1506696447
1 ^3B3g -107.7136862728
2 ^3B3g -107.3317801628
3 ^3B3g -107.1647353038
1 ^1Au -107.4767777658
2 ^1Au -107.4717340655
3 ^1Au -106.9049359754
1 ^3Au -107.5134360616
2 ^3Au -107.4835484696
3 ^3Au -107.0776454062
Total SCF energy: -108.0082895335
Total RSTAR energy: -108.2500240837
Total CC3 energy: -108.2550465493
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.9035833 | 24.58775 | 198313.614 | 95.08 |
| ^1Ag | 2 | 0.9749347 | 26.52932 | 213973.436 | 93.97 |
| ^1Ag | 3 | 1.0931409 | 29.74588 | 239916.700 | 93.85 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.8083827 | 21.99721 | 177419.486 | 99.26 |
| ^3Ag | 2 | 0.9585266 | 26.08284 | 210372.275 | 98.22 |
| ^3Ag | 3 | 1.0111970 | 27.51607 | 221932.094 | 98.19 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.6503439 | 17.69676 | 142733.989 | 94.19 |
| ^1B3u | 2 | 0.9268453 | 25.22074 | 203419.020 | 95.11 |
| ^1B3u | 3 | 1.1625397 | 31.63431 | 255147.968 | 95.26 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.5483039 | 14.92011 | 120338.803 | 98.96 |
| ^3B3u | 2 | 0.8992584 | 24.47006 | 197364.396 | 98.70 |
| ^3B3u | 3 | 1.1414769 | 31.06117 | 250525.224 | 98.83 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.6503439 | 17.69676 | 142733.989 | 94.19 |
| ^1B2u | 2 | 0.9268453 | 25.22074 | 203419.020 | 95.11 |
| ^1B2u | 3 | 1.1625397 | 31.63431 | 255147.968 | 95.26 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.5483039 | 14.92011 | 120338.803 | 98.96 |
| ^3B2u | 2 | 0.8992584 | 24.47006 | 197364.396 | 98.70 |
| ^3B2u | 3 | 1.1414769 | 31.06117 | 250525.224 | 98.83 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 1.1038100 | 30.03620 | 242258.284 | 0.62 |
| ^1B1g | 2 | 1.1116609 | 30.24983 | 243981.366 | 96.10 |
| ^1B1g | 3 | 1.1149200 | 30.33852 | 244696.651 | 96.08 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 1.0749055 | 29.24967 | 235914.482 | 0.06 |
| ^3B1g | 2 | 1.0895519 | 29.64822 | 239129.004 | 98.98 |
| ^3B1g | 3 | 1.1160882 | 30.37030 | 244953.040 | 98.83 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.7760886 | 21.11845 | 170331.764 | 96.23 |
| ^1B1u | 2 | 0.8630012 | 23.48346 | 189406.858 | 95.17 |
| ^1B1u | 3 | 0.9214792 | 25.07473 | 202241.314 | 95.41 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.6931951 | 18.86280 | 152138.748 | 99.43 |
| ^3B1u | 2 | 0.7362489 | 20.03435 | 161587.952 | 99.38 |
| ^3B1u | 3 | 0.8052867 | 21.91297 | 176740.000 | 99.08 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.5999577 | 16.32568 | 131675.483 | 95.04 |
| ^1B2g | 2 | 0.9339820 | 25.41494 | 204985.353 | 95.05 |
| ^1B2g | 3 | 1.0966746 | 29.84203 | 240692.257 | 94.30 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.5367309 | 14.60519 | 117798.817 | 98.96 |
| ^3B2g | 2 | 0.9189432 | 25.00572 | 201684.717 | 98.73 |
| ^3B2g | 3 | 1.0832780 | 29.47749 | 237752.032 | 98.38 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.5999577 | 16.32568 | 131675.483 | 95.04 |
| ^1B3g | 2 | 0.9339820 | 25.41494 | 204985.353 | 95.05 |
| ^1B3g | 3 | 1.0966746 | 29.84203 | 240692.257 | 94.30 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.5367309 | 14.60519 | 117798.817 | 98.96 |
| ^3B3g | 2 | 0.9189432 | 25.00572 | 201684.717 | 98.73 |
| ^3B3g | 3 | 1.0832780 | 29.47749 | 237752.032 | 98.38 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.7721729 | 21.01189 | 169472.369 | 97.75 |
| ^1Au | 2 | 0.7760888 | 21.11845 | 170331.805 | 96.23 |
| ^1Au | 3 | 1.2611511 | 34.31767 | 276790.672 | 0.01 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.7362362 | 20.03401 | 161585.169 | 99.38 |
| ^3Au | 2 | 0.7640434 | 20.79068 | 167688.137 | 98.86 |
| ^3Au | 3 | 1.1028118 | 30.00903 | 242039.206 | 1.57 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -107.3514632300
2 ^1Ag -107.2801118301
3 ^1Ag -107.1619056227
1 ^3Ag -107.4466638815
2 ^3Ag -107.2965199300
3 ^3Ag -107.2438495168
1 ^1B3u -107.6047026367
2 ^1B3u -107.3282012871
3 ^1B3u -107.0925068555
1 ^3B3u -107.7067426155
2 ^3B3u -107.3557881839
3 ^3B3u -107.1135696271
1 ^1B2u -107.6047026367
2 ^1B2u -107.3282012871
3 ^1B2u -107.0925068555
1 ^3B2u -107.7067426155
2 ^3B2u -107.3557881839
3 ^3B2u -107.1135696271
1 ^1B1g -107.1512365800
2 ^1B1g -107.1433856417
3 ^1B1g -107.1401265614
1 ^3B1g -107.1801410682
2 ^3B1g -107.1654946303
3 ^3B1g -107.1389583678
1 ^1B1u -107.4789579225
2 ^1B1u -107.3920453951
3 ^1B1u -107.3335673140
1 ^3B1u -107.5618514024
2 ^3B1u -107.5187976593
3 ^3B1u -107.4497598481
1 ^1B2g -107.6550888975
2 ^1B2g -107.3210645520
3 ^1B2g -107.1583719254
1 ^3B2g -107.7183156432
2 ^3B2g -107.3361033548
3 ^3B2g -107.1717685759
1 ^1B3g -107.6550888975
2 ^1B3g -107.3210645520
3 ^1B3g -107.1583719254
1 ^3B3g -107.7183156432
2 ^3B3g -107.3361033548
3 ^3B3g -107.1717685759
1 ^1Au -107.4828736110
2 ^1Au -107.4789577362
3 ^1Au -106.9938954393
1 ^3Au -107.5188103404
2 ^3Au -107.4910031720
3 ^3Au -107.1522347730
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 831.087 161.817
Date and time (Linux) : Wed Oct 9 09:07:50 2019
Host name : nazare014.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 13 minutes 51 seconds
Total wall time used in DALTON: 2 minutes 42 seconds
Date and time (Linux) : Wed Oct 9 09:07:50 2019
Host name : nazare014.cluster
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