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BSE-PES/Data/diatomics/N2/DZ-FC/n2_n2-12.out
Pierre-Francois Loos 1f055f22a6 data
2020-01-30 22:41:00 +01:00

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************************************************************************
*************** Dalton - An Electronic Structure Program ***************
************************************************************************
This is output from DALTON release Dalton2017.alpha (2017)
( Web site: http://daltonprogram.org )
----------------------------------------------------------------------------
NOTE:
Dalton is an experimental code for the evaluation of molecular
properties using (MC)SCF, DFT, CI, and CC wave functions.
The authors accept no responsibility for the performance of
the code or for the correctness of the results.
The code (in whole or part) is provided under a licence and
is not to be reproduced for further distribution without
the written permission of the authors or their representatives.
See the home page "http://daltonprogram.org" for further information.
If results obtained with this code are published,
the appropriate citations would be both of:
K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
P. Dahle, E. K. Dalskov, U. Ekstroem,
T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
P. Joergensen, J. Kauczor, S. Kirpekar,
T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
and H. Agren,
"The Dalton quantum chemistry program system",
WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
and
Dalton, a Molecular Electronic Structure Program,
Release Dalton2017.alpha (2017), see http://daltonprogram.org
----------------------------------------------------------------------------
Authors in alphabetical order (major contribution(s) in parenthesis):
Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
Celestino Angeli, University of Ferrara, Italy (NEVPT2)
Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
Ove Christiansen, Aarhus University, Denmark (CC module)
Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
Paal Dahle, University of Oslo, Norway (Parallelization)
Erik K. Dalskov, UNI-C, Denmark (SOPPA)
Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
Heike Fliegl, University of Oslo, Norway (CCSD(R12))
Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
Christof Haettig, Ruhr-University Bochum, Germany (CC module)
Kasper Hald, Aarhus University, Denmark (CC module)
Asger Halkier, Aarhus University, Denmark (CC module)
Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
Alf Christian Hennum, University of Oslo, Norway (Parity violation)
Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
Maria Francesca Iozzi, University of Oslo, Norway (RPA)
Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Anders Osted, Copenhagen University, Denmark (QM/MM)
Martin J. Packer, University of Sheffield, UK (SOPPA)
Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
David P. Tew, University of Bristol, England (CCSD(R12))
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
--------------------------------------------------------------------------------
Date and time (Linux) : Wed Oct 9 09:02:44 2019
Host name : nazare024.cluster
* Work memory size : 6400000000 = 47.684 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/N2/DZ-FC
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
.FREEZE
2 0
*CCEXCI
.NCCEXCI
3 3 3 3 3 3 3 3
3 3 3 3 3 3 3 3
**END OF DALTON INPUT
Content of the .mol file
----------------------------
BASIS
cc-pVDZ
N2/Scan
Dalton Run w/o symmetry
AtomTypes=1 Charge=0 Cartesian
Charge=7.0 Atoms=2
N 0.0000000 0.0000000000 0.000
N 0.00000000 0.0000000000 1.200
*******************************************************************
*********** 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 0.60000000 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 0.6000000000
N / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -0.6000000000
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: 0.635013 0.000000
Max interatomic separation is 0.6350 Angstrom ( 1.2000 Bohr)
between atoms 2 and 1, "N _2" and "N _1".
Min YX interatomic separation is 0.6350 Angstrom ( 1.2000 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 0.635013
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 2.823307 0.000000 1.000000 0.000000
IC 2.823307 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 179002.48 MHz ( 5.970880 cm-1)
@ Nuclear repulsion energy : 40.833333333333 Hartree
Symmetry Orbitals
-----------------
Number of orbitals in each symmetry: 8 3 3 1 8 3 3 1
Symmetry Ag ( 1)
1 N s 1 + 2
2 N s 3 + 4
3 N s 5 + 6
4 N pz 11 - 12
5 N pz 17 - 18
6 N dxx 19 + 20
7 N dyy 25 + 26
8 N dzz 29 + 30
Symmetry B3u( 2)
9 N px 7 + 8
10 N px 13 + 14
11 N dxz 23 - 24
Symmetry B2u( 3)
12 N py 9 + 10
13 N py 15 + 16
14 N dyz 27 - 28
Symmetry B1g( 4)
15 N dxy 21 + 22
Symmetry B1u( 5)
16 N s 1 - 2
17 N s 3 - 4
18 N s 5 - 6
19 N pz 11 + 12
20 N pz 17 + 18
21 N dxx 19 - 20
22 N dyy 25 - 26
23 N dzz 29 - 30
Symmetry B2g( 6)
24 N px 7 - 8
25 N px 13 - 14
26 N dxz 23 + 24
Symmetry B3g( 7)
27 N py 9 - 10
28 N py 15 - 16
29 N dyz 27 + 28
Symmetry Au ( 8)
30 N dxy 21 - 22
Symmetries of electric field: B3u(2) B2u(3) B1u(5)
Symmetries of magnetic field: B3g(7) B2g(6) B1g(4)
.---------------------------------------.
| Starting in Integral Section (HERMIT) |
`---------------------------------------'
***************************************************************************************
****************** Output from **INTEGRALS input processing (HERMIT) ******************
***************************************************************************************
*************************************************************************
****************** Output from HERMIT input processing ******************
*************************************************************************
Default print level: 1
* Nuclear model: Point charge
Calculation of one- and two-electron Hamiltonian integrals.
The following one-electron property integrals are calculated as requested:
- overlap integrals
- dipole length integrals
- Geometrical derivatives of overlap integrals
- Geometrical derivatives of one-electron Hamiltonian integrals
Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000
Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000
Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000
Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000
************************************************************************
************************** Output from HERINT **************************
************************************************************************
Nuclear contribution to dipole moments
--------------------------------------
All dipole components are zero by symmetry
Threshold for neglecting two-electron integrals: 1.00D-12
HERMIT - Number of two-electron integrals written: 15467 ( 14.3% )
HERMIT - Megabytes written: 0.179
Total CPU time used in HERMIT: 0.05 seconds
Total wall time used in HERMIT: 0.03 seconds
.----------------------------------.
| End of Integral Section (HERMIT) |
`----------------------------------'
.--------------------------------------------.
| Starting in Wave Function Section (SIRIUS) |
`--------------------------------------------'
NCCEXCI for singlet: 3 3 3 3 3 3 3 3
NCCEXCI for triplet: 3 3 3 3 3 3 3 3
*** Output from Huckel module :
Using EWMO model: F
Using EHT model: T
Number of Huckel orbitals each symmetry: 3 1 1 0 3 1 1 0
Huckel EHT eigenvalues for symmetry : 1
-16.032202 -1.436951 -0.278945
Huckel EHT eigenvalues for symmetry : 2
-0.759266
Huckel EHT eigenvalues for symmetry : 3
-0.759266
Huckel EHT eigenvalues for symmetry : 5
-15.709342 -0.763973 -0.056188
Huckel EHT eigenvalues for symmetry : 6
-0.258134
Huckel EHT eigenvalues for symmetry : 7
-0.258134
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Oct 9 09:02:44 2019
Host name : nazare024.cluster
Title lines from ".mol" input file:
N2/Scan
Dalton Run w/o symmetry
Print level on unit LUPRI = 2 is 0
Print level on unit LUW4 = 2 is 5
@ (Integral direct) CC calculation.
@ This is a combination run starting with
@ a restricted, closed shell Hartree-Fock calculation
Initial molecular orbitals are obtained according to
".MOSTART EHT " input option
Wave function specification
============================
For the specification of the Coupled Cluster: see later.
@ Wave function type --- CC ---
@ Number of closed shell electrons 14
@ Number of electrons in active shells 0
@ Total charge of the molecule 0
@ Spin multiplicity and 2 M_S 1 0
@ Total number of symmetries 8 (point group: D2h)
@ Reference state symmetry 1 (irrep name : Ag )
Orbital specifications
======================
@ Abelian symmetry species All | 1 2 3 4 5 6 7 8
@ | Ag B3u B2u B1g B1u B2g B3g Au
--- | --- --- --- --- --- --- --- ---
@ Total number of orbitals 30 | 8 3 3 1 8 3 3 1
@ Number of basis functions 30 | 8 3 3 1 8 3 3 1
** Automatic occupation of RHF orbitals **
-- Initial occupation of symmetries is determined from extended Huckel guess.
-- Initial occupation of symmetries is :
@ Occupied SCF orbitals 7 | 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 -105.784654699 4.60D+00 -1.06D+02 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 1.944872
@ MULPOP N _1 -0.00; N _2 -0.00;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -106.679292164 1.05D+00 -8.95D-01 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 1.901272
@ MULPOP N _1 -0.00; N _2 -0.00;
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 3 -106.724327492 2.02D-01 -4.50D-02 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 1.913656
@ MULPOP N _1 0.00; N _2 0.00;
3 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 4 -106.727778279 3.13D-02 -3.45D-03 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 1.914341
@ MULPOP N _1 -0.00; N _2 -0.00;
-----------------------------------------------------------------------------
@ 5 -106.727879870 2.95D-03 -1.02D-04 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 1.914355
@ MULPOP N _1 0.00; N _2 0.00;
-----------------------------------------------------------------------------
@ 6 -106.727880786 2.95D-04 -9.16D-07 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 1.914358
@ MULPOP N _1 -0.00; N _2 -0.00;
-----------------------------------------------------------------------------
@ 7 -106.727880794 1.98D-05 -7.92D-09 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 1.914358
@ MULPOP N _1 -0.00; N _2 -0.00;
-----------------------------------------------------------------------------
@ 8 -106.727880794 8.36D-07 -2.45D-11 3 1 1 0 2 0 0 0
@ *** DIIS converged in 8 iterations !
@ Converged SCF energy, gradient: -106.727880794364 8.36D-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 -15.79464483 -1.63597773 -0.64339635 0.71225170 0.87477178
1.68323027 2.97240124 3.86359134
2 B3u -0.94775727 0.67181824 2.56806051
3 B2u -0.94775727 0.67181824 2.56806051
4 B1g 1.68323027
5 B1u -15.61441956 -0.59464512 0.62212140 1.63907056 2.50841294
2.70784032 4.83422416 8.96030953
6 B2g 0.46394721 1.29180887 3.99050374
7 B3g 0.46394721 1.29180887 3.99050374
8 Au 2.70784032
E(LUMO) : 0.46394721 au (symmetry 6)
- E(HOMO) : -0.59464512 au (symmetry 5)
------------------------------------------
gap : 1.05859233 au
NOTE: MOLECULAR ORBITALS ARE NOT CANONICAL HARTREE-FOCK ORBITALS
Largest off-diagonal Fock matrix element is 9.91D-04
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.022 0.006
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep Ag in D2h )
@ Total charge of molecule: 0
@ Final HF energy: -106.727880794364
@ Nuclear repulsion: 40.833333333333
@ Electronic energy: -147.561214127697
@ Final gradient norm: 0.000000836459
Date and time (Linux) : Wed Oct 9 09:02:44 2019
Host name : nazare024.cluster
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
File label for MO orbitals: 9Oct19 FOCKDIIS
(Only coefficients > 0.0100 are printed.)
Molecular orbitals for symmetry species 1 (Ag )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :s 0.6931 -0.1635 0.1097 0.0771 -0.2448 -0.0000 0.7199
2 N :s -0.0113 0.4915 0.3602 0.2845 -1.1549 -0.0000 1.5596
3 N :s 0.0106 -0.1636 0.1477 0.1295 1.7384 0.0000 -1.4311
4 N :pz -0.0219 -0.5113 0.7978 -0.5186 -0.2705 -0.0000 0.3701
5 N :pz 0.0080 0.2180 -0.1637 1.7712 -0.1703 -0.0000 0.9181
6 N :dxx -0.0026 -0.0023 0.0042 -0.0001 -0.1195 -0.2835 0.3825
7 N :dyy -0.0026 -0.0023 0.0042 -0.0001 -0.1195 0.2835 0.3825
8 N :dzz 0.0061 0.0551 -0.0629 -0.0489 -0.2738 -0.0000 -0.5649
Orbital 8
1 N :s 0.9743
2 N :s 4.3227
3 N :s -1.8134
4 N :pz 0.8220
5 N :pz -0.0731
6 N :dxx -0.3949
7 N :dyy -0.3949
8 N :dzz -1.1321
Molecular orbitals for symmetry species 2 (B3u)
------------------------------------------------
Orbital 1 2 3
1 N :px 0.7174 0.6766 0.6591
2 N :px -0.2227 -0.9248 -0.4431
3 N :dxz -0.0522 -0.0580 0.7690
Molecular orbitals for symmetry species 3 (B2u)
------------------------------------------------
Orbital 1 2 3
1 N :py 0.7174 0.6766 0.6591
2 N :py -0.2227 -0.9248 -0.4431
3 N :dyz -0.0522 -0.0580 0.7690
Molecular orbitals for symmetry species 4 (B1g)
------------------------------------------------
Orbital 1
1 N :dxy 0.5670
Molecular orbitals for symmetry species 5 (B1u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :s 0.7207 -0.0127 -0.0340 0.5182 0.0084 0.0000 0.1487
2 N :s 0.0315 0.5253 0.2367 1.9702 -0.3565 0.0000 -1.1441
3 N :s 0.0058 -0.1793 18.8145 -25.8762 12.2491 -0.0000 -17.5343
4 N :pz -0.0151 0.3948 0.1446 0.9837 0.2376 -0.0000 0.3603
5 N :pz 0.0011 0.0806 -6.0875 6.1656 -3.5501 0.0000 4.3867
6 N :dxx -0.0023 0.0061 -0.0386 0.1259 -0.3585 -0.5302 0.8757
7 N :dyy -0.0023 0.0061 -0.0386 0.1259 -0.3585 0.5302 0.8757
8 N :dzz 0.0001 0.0018 0.0169 0.0984 0.3500 0.0000 0.6070
Orbital 8
1 N :s -2.8888
2 N :s -9.6263
3 N :s 5.7527
4 N :pz 4.1939
5 N :pz -1.8990
6 N :dxx 0.4067
7 N :dyy 0.4067
8 N :dzz -0.4285
Molecular orbitals for symmetry species 6 (B2g)
------------------------------------------------
Orbital 1 2 3
1 N :px 0.4431 -0.9396 -2.4955
2 N :px 1.3630 1.9814 0.3344
3 N :dxz -0.0162 -0.3756 1.5627
Molecular orbitals for symmetry species 7 (B3g)
------------------------------------------------
Orbital 1 2 3
1 N :py 0.4431 -0.9396 -2.4955
2 N :py 1.3630 1.9814 0.3344
3 N :dyz -0.0162 -0.3756 1.5627
Molecular orbitals for symmetry species 8 (Au )
------------------------------------------------
Orbital 1
1 N :dxy 1.0604
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 09:02:44 2019
Host name : nazare024.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
NOTE: 1 warnings have been issued.
Check output, result, and error files for "WARNING".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
I am freezing!
Freezing HF-orbital 1 of symmetry 1 and with orbital energy -15.7946
Freezing HF-orbital 16 of symmetry 5 and with orbital energy -15.6144
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 : -106.9344042546101292
Iter. 1: Coupled cluster CC2 energy : -106.9343911737258850
Iter. 2: Coupled cluster CC2 energy : -106.9349899599246072
Iter. 3: Coupled cluster CC2 energy : -106.9350217079996099
Iter. 4: Coupled cluster CC2 energy : -106.9350178780979235
Iter. 5: Coupled cluster CC2 energy : -106.9350180512600730
Iter. 6: Coupled cluster CC2 energy : -106.9350181033185407
Iter. 7: Coupled cluster CC2 energy : -106.9350181041505152
CC2 energy converged to within 0.10D-07 is -106.935018104151
Final 2-norm of the CC vector function: 5.28403914D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -106.7278807944
Total MP2 energy: -106.9344042546
Total CC2 energy: -106.9350181042
+--------------------------------------------+
! 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 0.8760299237 23.8379868345
2 0.9702224723 26.4010964635
3 1.0941471609 29.7732587788
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -106.058988180405322
@@ 1 2 -105.964795631827826
@@ 1 3 -105.840870943201494
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.8380 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5613 %
Double Excitation Contribution : 2.4387 %
||T1||/||T2|| : 6.3250
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 1 | 15 | | 0.957640 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 1 2 | 15 6 | 111 | -0.045736 |
| 5 1 5 1 | 1 2 1 2 | 15 7 | 112 | -0.031288 |
| 5 5 5 5 | 1 1 1 1 | 15 15 | 120 | 0.050298 |
| 6 5 2 1 | 1 1 1 2 | 13 7 | 505 | 0.045183 |
| 6 5 2 1 | 2 1 1 2 | 14 7 | 518 | -0.037024 |
| 7 5 3 1 | 1 1 1 2 | 16 7 | 547 | 0.045183 |
| 7 5 3 1 | 2 1 1 2 | 17 7 | 563 | -0.037024 |
| 1 5 5 1 | 2 1 1 2 | 20 7 | 617 | -0.037193 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9648
Printed all single excitations greater than 0.197546
Printed all double excitations greater than 0.031233
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.4011 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8838 %
Double Excitation Contribution : 3.1162 %
||T1||/||T2|| : 5.5759
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 | | 0.946290 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 6 6 | 21 | -0.042712 |
| 1 1 1 1 | 2 1 2 2 | 7 6 | 27 | -0.035555 |
| 5 1 5 1 | 1 1 1 2 | 15 6 | 111 | 0.041273 |
| 1 5 5 1 | 1 1 1 2 | 19 7 | 598 | 0.043631 |
| 1 6 5 2 | 1 1 1 1 | 19 13 | 604 | 0.054753 |
| 1 6 5 2 | 1 2 1 1 | 19 14 | 605 | -0.041093 |
| 1 7 5 3 | 1 1 1 1 | 19 16 | 607 | 0.054753 |
| 1 7 5 3 | 1 2 1 1 | 19 17 | 608 | -0.041093 |
| 1 1 5 5 | 2 1 1 1 | 20 19 | 629 | -0.046580 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9559
Printed all single excitations greater than 0.196859
Printed all double excitations greater than 0.035306
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.7733 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1899 %
Double Excitation Contribution : 2.8101 %
||T1||/||T2|| : 5.8810
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 | | 0.966656 |
+-----------------------------------------------------------------------------+
| 6 2 5 1 | 1 1 1 2 | 11 3 | 268 | 0.039414 |
| 7 3 5 1 | 1 1 1 2 | 11 3 | 359 | 0.039414 |
| 1 6 5 2 | 2 1 1 1 | 20 13 | 623 | 0.047703 |
| 1 6 5 2 | 2 2 1 1 | 20 14 | 624 | -0.038811 |
| 1 7 5 3 | 2 1 1 1 | 20 16 | 626 | 0.047703 |
| 1 7 5 3 | 2 2 1 1 | 20 17 | 627 | -0.038811 |
| 1 1 5 5 | 2 2 1 1 | 20 20 | 630 | -0.043205 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9731
Printed all single excitations greater than 0.197170
Printed all double excitations greater than 0.033527
--------------------------
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 0.7689698671 20.9247344992
2 0.9487474950 25.8167326044
3 1.0115473189 27.5256027408
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -106.166048237061560
@@ 1 2 -105.986270609160528
@@ 1 3 -105.923470785264044
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.9247 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6202 %
Double Excitation Contribution (+/-): 0.1117 % / 0.2681 %
||T1||/||T2|| : 16.1949
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 | | -0.463332 |
| 5 5 | 1 1 | 15 | | 0.860660 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 1 2 | 15 6 | (+) 111 | -0.013582 |
| 5 5 5 5 | 2 1 1 1 | 16 15 | (-) 135 | 0.012356 |
| 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 505 | 0.013549 |
| 7 5 3 1 | 1 1 1 2 | 16 7 | (-) 547 | 0.013549 |
| 1 5 5 1 | 2 1 1 2 | 20 7 | (-) 617 | -0.014753 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9779
Printed all single excitations greater than 0.199620
Printed all double excitations greater than 0.012326
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.8167 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7730 %
Double Excitation Contribution (+/-): 0.3742 % / 0.8527 %
||T1||/||T2|| : 8.9723
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 | | 0.879451 |
| 5 5 | 1 1 | 15 | | 0.459791 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 1 2 | 15 6 | (-) 111 | 0.031752 |
| 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 505 | 0.023680 |
| 7 5 3 1 | 1 1 1 2 | 16 7 | (-) 547 | 0.023680 |
| 1 6 5 2 | 1 1 1 1 | 19 13 | (-) 604 | -0.027976 |
| 1 7 5 3 | 1 1 1 1 | 19 16 | (-) 607 | -0.027976 |
| 1 1 5 5 | 2 1 1 1 | 20 19 | (-) 629 | -0.023732 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9945
Printed all single excitations greater than 0.198769
Printed all double excitations greater than 0.022154
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.5256 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1330 %
Double Excitation Contribution (+/-): 0.2837 % / 0.5833 %
||T1||/||T2|| : 10.6930
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 | | 0.947213 |
+-----------------------------------------------------------------------------+
| 1 5 5 1 | 2 1 1 2 | 20 7 | (-) 617 | -0.019132 |
| 1 6 5 2 | 2 1 1 1 | 20 13 | (-) 623 | -0.022799 |
| 1 6 5 2 | 2 2 1 1 | 20 14 | (-) 624 | 0.019105 |
| 1 7 5 3 | 2 1 1 1 | 20 16 | (-) 626 | -0.022799 |
| 1 7 5 3 | 2 2 1 1 | 20 17 | (-) 627 | 0.019105 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9483
Printed all single excitations greater than 0.199131
Printed all double excitations greater than 0.018623
*******************************************************************************
--------------------------
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 0.6936771717 18.8759160367
2 0.8842716701 24.0622561597
3 1.2613204785 34.3222761535
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -106.241340932453369
@@ 2 2 -106.050746434099750
@@ 2 3 -105.673697625607105
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.8759 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5267 %
Double Excitation Contribution : 2.4733 %
||T1||/||T2|| : 6.2795
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 | | 0.979895 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.064437 |
| 5 5 2 1 | 2 6 1 1 | 8 6 | 434 | -0.040216 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | 0.049200 |
| 5 5 2 1 | 5 6 1 1 | 11 6 | 437 | -0.039090 |
| 2 5 5 1 | 1 6 1 1 | 14 6 | 440 | -0.046531 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9859
Printed all single excitations greater than 0.197511
Printed all double excitations greater than 0.031453
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.0623 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5357 %
Double Excitation Contribution : 2.4643 %
||T1||/||T2|| : 6.2912
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 | | 0.982352 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 4 4 1 1 | 8 4 | 47 | -0.057084 |
| 6 1 1 5 | 1 4 1 1 | 1 22 | 667 | -0.037426 |
| 6 1 1 5 | 1 4 2 1 | 4 22 | 670 | -0.043948 |
| 5 1 2 5 | 6 3 1 1 | 12 21 | 663 | 0.046119 |
| 8 1 3 5 | 1 3 1 1 | 13 21 | 664 | -0.037205 |
| 2 1 5 5 | 2 3 1 1 | 15 21 | 666 | 0.046718 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9886
Printed all single excitations greater than 0.197520
Printed all double excitations greater than 0.031396
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 34.3223 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3676 %
Double Excitation Contribution : 2.6324 %
||T1||/||T2|| : 6.0818
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 | | 0.981861 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 3 1 2 | 2 8 | 93 | 0.045406 |
| 2 1 1 1 | 2 3 2 2 | 4 8 | 95 | 0.058158 |
| 1 1 2 1 | 4 2 1 2 | 8 7 | 86 | -0.065365 |
| 6 1 5 1 | 3 2 1 2 | 13 7 | 91 | 0.054099 |
| 5 5 2 1 | 1 5 1 2 | 7 11 | 508 | 0.034192 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9889
Printed all single excitations greater than 0.197350
Printed all double excitations greater than 0.032449
*******************************************************************************
--------------------------
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 0.5892843081 16.0352417172
2 0.8566595591 23.3108924000
3 1.2450752263 33.8802203520
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -106.345733796030075
@@ 2 2 -106.078358545044836
@@ 2 3 -105.689942877892378
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.0352 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4509 %
Double Excitation Contribution (+/-): 0.1374 % / 0.4118 %
||T1||/||T2|| : 13.4574
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 | | 0.981078 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 2 6 1 1 | 8 6 | (-) 434 | 0.017504 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | 0.014931 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | -0.022117 |
| 5 5 2 1 | 5 6 1 1 | 11 6 | (-) 437 | 0.018270 |
| 2 5 5 1 | 1 6 1 1 | 14 6 | (-) 440 | 0.019646 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9820
Printed all single excitations greater than 0.199450
Printed all double excitations greater than 0.014821
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.3109 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2798 %
Double Excitation Contribution (+/-): 0.1967 % / 0.5235 %
||T1||/||T2|| : 11.7412
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 | | 0.988534 |
+-----------------------------------------------------------------------------+
| 6 1 1 5 | 1 4 1 1 | 1 22 | (-) 667 | 0.018486 |
| 6 1 1 5 | 1 4 2 1 | 4 22 | (-) 670 | 0.021459 |
| 5 1 2 5 | 6 3 1 1 | 12 21 | (-) 663 | -0.023396 |
| 8 1 3 5 | 1 3 1 1 | 13 21 | (-) 664 | 0.018250 |
| 2 1 5 5 | 2 3 1 1 | 15 21 | (-) 666 | -0.023367 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9897
Printed all single excitations greater than 0.199279
Printed all double excitations greater than 0.016973
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 33.8802 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2591 %
Double Excitation Contribution (+/-): 0.1726 % / 0.5682 %
||T1||/||T2|| : 11.5748
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 | | 0.985588 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 3 1 2 | 2 8 | (+) 93 | 0.019864 |
| 2 1 1 1 | 2 3 1 2 | 2 8 | (-) 93 | -0.022558 |
| 2 1 1 1 | 2 3 2 2 | 4 8 | (-) 95 | -0.029010 |
| 1 1 2 1 | 4 2 1 2 | 8 7 | (-) 86 | 0.025194 |
| 6 1 5 1 | 3 2 1 2 | 13 7 | (-) 91 | -0.025290 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9871
Printed all single excitations greater than 0.199258
Printed all double excitations greater than 0.017215
*******************************************************************************
--------------------------
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 0.6936771717 18.8759160367
2 0.8842716701 24.0622561597
3 1.2613204785 34.3222761535
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -106.241340932453369
@@ 3 2 -106.050746434099736
@@ 3 3 -105.673697625607105
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.8759 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5267 %
Double Excitation Contribution : 2.4733 %
||T1||/||T2|| : 6.2795
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 | | 0.979895 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.049200 |
| 5 5 3 1 | 1 6 1 1 | 8 6 | 434 | -0.039090 |
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | 0.064437 |
| 5 5 3 1 | 4 6 1 1 | 11 6 | 437 | -0.040216 |
| 3 5 5 1 | 1 6 1 1 | 14 6 | 440 | -0.046531 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9859
Printed all single excitations greater than 0.197511
Printed all double excitations greater than 0.031453
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.0623 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5357 %
Double Excitation Contribution : 2.4643 %
||T1||/||T2|| : 6.2912
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 | | 0.982352 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 3 4 1 1 | 8 4 | 47 | -0.057084 |
| 7 1 1 5 | 1 4 1 1 | 1 22 | 667 | -0.037205 |
| 7 1 1 5 | 1 4 2 1 | 4 22 | 670 | -0.043948 |
| 5 1 3 5 | 5 3 1 1 | 12 21 | 663 | 0.046718 |
| 5 1 3 5 | 6 3 1 1 | 13 21 | 664 | -0.037426 |
| 3 1 5 5 | 2 3 1 1 | 15 21 | 666 | 0.046119 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9886
Printed all single excitations greater than 0.197520
Printed all double excitations greater than 0.031396
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 34.3223 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3676 %
Double Excitation Contribution : 2.6324 %
||T1||/||T2|| : 6.0818
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 | | 0.981861 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 4 1 2 | 2 9 | 106 | -0.065365 |
| 1 1 3 1 | 2 4 1 2 | 7 9 | 111 | 0.045406 |
| 1 1 3 1 | 4 4 1 2 | 9 9 | 113 | 0.054099 |
| 7 1 5 1 | 1 4 1 2 | 11 9 | 115 | 0.058158 |
| 3 5 5 1 | 2 6 1 2 | 15 12 | 531 | 0.034192 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9889
Printed all single excitations greater than 0.197350
Printed all double excitations greater than 0.032449
*******************************************************************************
--------------------------
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 0.5892843081 16.0352417172
2 0.8566595591 23.3108924000
3 1.2450752263 33.8802203520
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -106.345733796030061
@@ 3 2 -106.078358545044807
@@ 3 3 -105.689942877892378
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.0352 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4509 %
Double Excitation Contribution (+/-): 0.1374 % / 0.4118 %
||T1||/||T2|| : 13.4574
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 | | 0.981078 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.022117 |
| 5 5 3 1 | 1 6 1 1 | 8 6 | (-) 434 | 0.018270 |
| 5 5 3 1 | 4 6 1 1 | 11 6 | (-) 437 | 0.017504 |
| 3 5 5 1 | 1 6 1 1 | 14 6 | (-) 440 | 0.019646 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | -0.014931 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9820
Printed all single excitations greater than 0.199450
Printed all double excitations greater than 0.014821
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.3109 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2798 %
Double Excitation Contribution (+/-): 0.1967 % / 0.5235 %
||T1||/||T2|| : 11.7412
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 | | 0.988534 |
+-----------------------------------------------------------------------------+
| 7 1 1 5 | 1 4 1 1 | 1 22 | (-) 667 | 0.018250 |
| 7 1 1 5 | 1 4 2 1 | 4 22 | (-) 670 | 0.021459 |
| 5 1 3 5 | 5 3 1 1 | 12 21 | (-) 663 | -0.023367 |
| 5 1 3 5 | 6 3 1 1 | 13 21 | (-) 664 | 0.018486 |
| 3 1 5 5 | 2 3 1 1 | 15 21 | (-) 666 | -0.023396 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9897
Printed all single excitations greater than 0.199279
Printed all double excitations greater than 0.016973
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 33.8802 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2591 %
Double Excitation Contribution (+/-): 0.1726 % / 0.5682 %
||T1||/||T2|| : 11.5748
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 | | 0.985588 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 4 1 2 | 2 9 | (-) 106 | 0.025194 |
| 1 1 3 1 | 2 4 1 2 | 7 9 | (-) 111 | -0.022558 |
| 1 1 3 1 | 4 4 1 2 | 9 9 | (-) 113 | -0.025290 |
| 7 1 5 1 | 1 4 1 2 | 11 9 | (-) 115 | -0.029010 |
| 4 1 1 2 | 1 5 1 1 | 1 9 | (+) 317 | -0.019864 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9871
Printed all single excitations greater than 0.199258
Printed all double excitations greater than 0.017215
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 748
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 3
Start vector guessed from diagonal
... selected element no. 5
Start vector guessed from diagonal
... selected element no.148
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.1717896155 31.8860174403
2 1.1777385621 32.0478965129
3 1.7744510924 48.2852704369
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -105.763228488661326
@@ 4 2 -105.757279542023781
@@ 4 3 -105.160567011758573
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 31.8860 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0311 %
Double Excitation Contribution : 1.9689 %
||T1||/||T2|| : 7.0562
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 | | 0.700094 |
| 3 2 | 1 1 | 3 | | 0.700094 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 3 2 2 | 2 8 | 220 | 0.035573 |
| 3 1 2 1 | 2 3 1 2 | 4 8 | 222 | 0.032571 |
| 4 3 1 3 | 1 2 2 1 | 2 14 | 262 | 0.035573 |
| 8 3 5 3 | 1 1 1 1 | 7 13 | 260 | 0.032571 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9924
Printed all single excitations greater than 0.198021
Printed all double excitations greater than 0.028063
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 32.0479 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1160 %
Double Excitation Contribution : 1.8840 %
||T1||/||T2|| : 7.2165
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 | | -0.700411 |
| 3 2 | 1 1 | 3 | | 0.700411 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 3 2 2 | 2 8 | 220 | 0.030696 |
| 3 1 2 1 | 2 3 1 2 | 4 8 | 222 | 0.030696 |
| 4 3 1 3 | 1 2 2 1 | 2 14 | 262 | -0.030696 |
| 8 3 5 3 | 1 1 1 1 | 7 13 | 260 | -0.030696 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9924
Printed all single excitations greater than 0.198107
Printed all double excitations greater than 0.027452
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 48.2853 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3279 %
Double Excitation Contribution : 2.6721 %
||T1||/||T2|| : 6.0352
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 | | 0.983381 |
+-----------------------------------------------------------------------------+
| 7 6 1 1 | 1 1 2 2 | 4 4 | 358 | -0.081301 |
| 8 1 1 5 | 1 5 2 1 | 2 23 | 734 | 0.043463 |
| 7 1 2 5 | 1 5 1 1 | 3 23 | 735 | -0.035395 |
| 6 1 3 5 | 3 4 1 1 | 8 22 | 731 | 0.043463 |
| 6 1 3 5 | 1 5 1 1 | 6 23 | 738 | -0.040549 |
| 4 1 5 5 | 1 4 1 1 | 9 22 | 732 | -0.035395 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9907
Printed all single excitations greater than 0.197310
Printed all double excitations greater than 0.032693
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 1489
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 3
Start vector guessed from diagonal
... selected element no. 5
Start vector guessed from diagonal
... selected element no.889
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.1514788229 31.3333326599
2 1.1794867591 32.0954673736
3 1.7579513893 47.8362906757
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -105.783539281236443
@@ 4 2 -105.755531345008379
@@ 4 3 -105.177066714884674
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 31.3333 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4491 %
Double Excitation Contribution (+/-): 0.1350 % / 0.4159 %
||T1||/||T2|| : 13.4356
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 | | 0.705060 |
| 3 2 | 1 1 | 3 | | 0.705060 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.004014 |
| 3 2 1 1 | 1 1 2 1 | 3 1 | (-) 3 | 0.003793 |
| 3 2 1 1 | 2 1 2 1 | 4 1 | (-) 4 | -0.004094 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 14 | -0.004014 |
| 3 2 1 1 | 1 1 1 2 | 1 3 | (-) 27 | -0.003793 |
| 3 2 1 1 | 2 1 1 2 | 2 3 | (+) 28 | -0.003605 |
| 3 2 1 1 | 1 2 1 2 | 1 4 | (+) 40 | 0.003605 |
| 3 2 1 1 | 1 2 1 2 | 1 4 | (-) 40 | 0.004094 |
| 4 2 2 1 | 1 1 1 2 | 5 3 | (-) 31 | 0.003297 |
| 1 2 3 1 | 2 1 1 1 | 7 1 | (-) 7 | 0.008354 |
| 1 2 3 1 | 5 1 1 1 | 10 1 | (+) 10 | 0.005980 |
| 1 2 3 1 | 5 1 1 1 | 10 1 | (-) 10 | -0.010093 |
| 1 2 3 1 | 1 1 1 2 | 6 3 | (-) 32 | -0.005786 |
| 1 2 3 1 | 5 1 1 2 | 10 3 | (-) 36 | -0.003438 |
| 7 2 5 1 | 1 1 1 1 | 11 1 | (+) 11 | 0.006357 |
| 7 2 5 1 | 1 1 1 1 | 11 1 | (-) 11 | -0.009306 |
| 7 2 5 1 | 2 1 1 1 | 12 1 | (+) 12 | -0.003444 |
| 7 2 5 1 | 2 1 1 1 | 12 1 | (-) 12 | 0.006071 |
| 7 2 5 1 | 1 1 1 2 | 11 3 | (-) 37 | -0.008988 |
| 7 2 5 1 | 2 1 1 2 | 12 3 | (-) 38 | 0.004128 |
| 3 1 1 2 | 1 1 1 1 | 1 5 | (+) 53 | 0.005980 |
| 3 1 1 2 | 1 1 1 1 | 1 5 | (-) 53 | 0.010093 |
| 3 1 1 2 | 1 1 2 1 | 3 5 | (-) 55 | 0.003438 |
| 3 1 1 2 | 1 2 2 1 | 3 6 | (-) 68 | -0.003297 |
| 3 1 1 2 | 1 3 2 1 | 3 7 | (-) 81 | 0.005786 |
| 3 1 1 2 | 1 4 1 1 | 1 8 | (-) 92 | 0.008354 |
| 1 1 3 2 | 1 1 1 1 | 6 5 | (-) 58 | 0.004381 |
| 1 1 3 2 | 2 3 1 1 | 7 7 | (-) 85 | 0.006237 |
| 1 1 3 2 | 5 3 1 1 | 10 7 | (-) 88 | -0.004381 |
| 1 1 3 2 | 1 4 1 1 | 6 8 | (+) 97 | 0.008746 |
| 1 1 3 2 | 1 4 1 1 | 6 8 | (-) 97 | 0.006237 |
| 7 1 5 2 | 1 2 1 1 | 11 6 | (+) 76 | -0.003830 |
| 7 1 5 2 | 1 3 1 1 | 11 7 | (+) 89 | 0.009062 |
| 7 1 5 2 | 1 3 1 1 | 11 7 | (-) 89 | -0.009725 |
| 3 6 1 5 | 1 1 1 1 | 1 11 | (+) 131 | 0.006357 |
| 3 6 1 5 | 1 1 1 1 | 1 11 | (-) 131 | 0.009306 |
| 3 6 1 5 | 1 1 2 1 | 3 11 | (-) 133 | 0.008988 |
| 3 6 1 5 | 1 2 1 1 | 1 12 | (+) 144 | -0.003444 |
| 3 6 1 5 | 1 2 1 1 | 1 12 | (-) 144 | -0.006071 |
| 3 6 1 5 | 1 2 2 1 | 3 12 | (-) 146 | -0.004128 |
| 4 6 2 5 | 1 1 1 1 | 5 11 | (+) 135 | -0.003830 |
| 1 6 3 5 | 1 1 1 1 | 6 11 | (+) 136 | 0.009062 |
| 1 6 3 5 | 1 1 1 1 | 6 11 | (-) 136 | 0.009725 |
| 4 1 1 1 | 1 2 1 2 | 1 7 | (+) 212 | 0.004391 |
| 4 1 1 1 | 1 2 1 2 | 1 7 | (-) 212 | 0.005739 |
| 4 1 1 1 | 1 2 2 2 | 2 7 | (+) 213 | -0.004840 |
| 4 1 1 1 | 1 3 2 2 | 2 8 | (-) 220 | -0.014273 |
| 4 1 1 1 | 1 4 1 2 | 1 9 | (-) 226 | 0.003221 |
| 4 1 1 1 | 1 4 2 2 | 2 9 | (-) 227 | 0.003677 |
| 3 1 2 1 | 2 2 1 2 | 4 7 | (+) 215 | -0.011076 |
| 3 1 2 1 | 2 2 1 2 | 4 7 | (-) 215 | 0.012794 |
| 3 1 2 1 | 1 3 1 2 | 3 8 | (-) 221 | 0.003310 |
| 3 1 2 1 | 2 3 1 2 | 4 8 | (-) 222 | -0.012774 |
| 2 1 3 1 | 2 1 1 2 | 6 6 | (+) 210 | 0.005310 |
| 2 1 3 1 | 1 2 1 2 | 5 7 | (-) 216 | 0.008376 |
| 2 1 3 1 | 2 3 1 2 | 6 8 | (+) 224 | 0.009347 |
| 2 1 3 1 | 2 3 1 2 | 6 8 | (-) 224 | -0.012955 |
| 8 1 5 1 | 1 1 1 2 | 7 6 | (+) 211 | -0.003863 |
| 8 1 5 1 | 1 1 1 2 | 7 6 | (-) 211 | 0.005410 |
| 8 1 5 1 | 1 2 1 2 | 7 7 | (-) 218 | -0.003968 |
| 8 1 5 1 | 1 3 1 2 | 7 8 | (+) 225 | 0.005677 |
| 8 1 5 1 | 1 3 1 2 | 7 8 | (-) 225 | -0.007722 |
| 3 2 2 2 | 2 2 1 1 | 4 12 | (+) 250 | 0.005310 |
| 2 2 3 2 | 1 2 1 1 | 5 12 | (+) 251 | -0.003863 |
| 2 2 3 2 | 1 2 1 1 | 5 12 | (-) 251 | 0.005410 |
| 2 2 3 2 | 2 2 1 1 | 6 12 | (+) 252 | -0.004391 |
| 2 2 3 2 | 2 2 1 1 | 6 12 | (-) 252 | -0.005739 |
| 8 2 5 2 | 1 2 1 1 | 7 12 | (+) 253 | -0.004840 |
| 4 3 1 3 | 1 1 2 1 | 2 13 | (+) 255 | -0.011076 |
| 4 3 1 3 | 1 1 2 1 | 2 13 | (-) 255 | 0.012794 |
| 4 3 1 3 | 1 2 2 1 | 2 14 | (-) 262 | -0.014273 |
| 3 3 2 3 | 1 1 1 1 | 3 13 | (-) 256 | 0.008376 |
| 3 3 2 3 | 1 2 1 1 | 3 14 | (-) 263 | 0.003310 |
| 3 3 2 3 | 2 2 1 1 | 4 14 | (+) 264 | 0.009347 |
| 3 3 2 3 | 2 2 1 1 | 4 14 | (-) 264 | -0.012955 |
| 2 3 3 3 | 1 1 1 1 | 5 13 | (-) 258 | -0.003968 |
| 2 3 3 3 | 1 2 1 1 | 5 14 | (+) 265 | 0.005677 |
| 2 3 3 3 | 1 2 1 1 | 5 14 | (-) 265 | -0.007722 |
| 2 3 3 3 | 2 2 1 1 | 6 14 | (-) 266 | 0.003221 |
| 8 3 5 3 | 1 1 1 1 | 7 13 | (-) 260 | -0.012774 |
| 8 3 5 3 | 1 2 1 1 | 7 14 | (-) 267 | -0.003677 |
| 5 6 3 1 | 1 1 1 2 | 8 4 | (-) 362 | -0.003181 |
| 3 6 5 1 | 1 1 1 2 | 14 4 | (-) 368 | 0.008139 |
| 3 6 5 1 | 1 2 1 2 | 14 5 | (-) 383 | -0.004219 |
| 7 5 1 2 | 1 3 2 1 | 4 9 | (-) 433 | 0.003181 |
| 3 5 5 2 | 1 1 1 1 | 14 7 | (-) 413 | 0.003149 |
| 7 2 1 5 | 1 1 2 1 | 4 14 | (-) 508 | -0.008139 |
| 7 2 1 5 | 2 1 2 1 | 5 14 | (-) 509 | 0.004219 |
| 5 2 3 5 | 6 1 1 1 | 13 14 | (-) 517 | -0.003149 |
| 3 2 5 5 | 2 1 1 1 | 15 14 | (-) 519 | -0.003792 |
| 3 2 5 5 | 1 2 1 1 | 14 15 | (-) 533 | 0.003792 |
| 8 5 1 1 | 1 2 2 2 | 2 8 | (-) 599 | -0.004175 |
| 8 5 1 1 | 1 4 1 2 | 1 10 | (-) 616 | -0.004551 |
| 8 5 1 1 | 1 4 2 2 | 2 10 | (-) 617 | 0.003938 |
| 7 5 2 1 | 2 4 1 2 | 4 10 | (-) 619 | -0.005756 |
| 7 5 2 1 | 3 4 1 2 | 5 10 | (-) 620 | 0.004954 |
| 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | -0.003835 |
| 4 5 5 1 | 1 1 1 2 | 9 7 | (+) 597 | -0.005535 |
| 8 6 1 2 | 1 1 1 1 | 1 13 | (-) 643 | 0.003071 |
| 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | -0.003835 |
| 6 6 3 2 | 3 3 1 1 | 8 15 | (-) 668 | -0.004175 |
| 8 7 1 3 | 1 3 1 1 | 1 18 | (-) 688 | -0.004551 |
| 8 7 1 3 | 1 3 2 1 | 2 18 | (-) 689 | 0.003938 |
| 6 7 3 3 | 2 2 1 1 | 7 17 | (+) 685 | 0.005535 |
| 6 7 3 3 | 2 2 1 1 | 7 17 | (-) 685 | -0.005756 |
| 6 7 3 3 | 3 2 1 1 | 8 17 | (-) 686 | 0.004954 |
| 7 1 2 5 | 2 2 1 1 | 4 20 | (-) 709 | 0.003071 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9995
Printed all single excitations greater than 0.199448
Printed all double excitations greater than 0.002969
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 32.0955 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3931 %
Double Excitation Contribution (+/-): 0.1374 % / 0.4695 %
||T1||/||T2|| : 12.7969
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 | | -0.704953 |
| 3 2 | 1 1 | 3 | | 0.704953 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 3 2 2 | 2 8 | (-) 220 | -0.016978 |
| 4 3 1 3 | 1 2 2 1 | 2 14 | (-) 262 | 0.016978 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9972
Printed all single excitations greater than 0.199392
Printed all double excitations greater than 0.015581
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 47.8363 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4212 %
Double Excitation Contribution (+/-): 0.1498 % / 0.4290 %
||T1||/||T2|| : 13.1067
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 | | 0.993134 |
+-----------------------------------------------------------------------------+
| 8 1 1 5 | 1 5 2 1 | 2 23 | (-) 734 | -0.021311 |
| 7 1 2 5 | 1 5 1 1 | 3 23 | (-) 735 | 0.017447 |
| 6 1 3 5 | 3 4 1 1 | 8 22 | (-) 731 | -0.021311 |
| 6 1 3 5 | 1 5 1 1 | 6 23 | (-) 738 | 0.020121 |
| 4 1 5 5 | 1 4 1 1 | 9 22 | (-) 732 | 0.017447 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9941
Printed all single excitations greater than 0.199420
Printed all double excitations greater than 0.015215
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 936
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 7
Start vector guessed from diagonal
... selected element no. 19
Start vector guessed from diagonal
... selected element no. 13
SYMMETRY CLASS NR. 5
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8605965803 23.4180241968
2 0.9507016367 25.8699075055
3 0.9554485471 25.9990775074
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -106.074421523833664
@@ 5 2 -105.984316467441161
@@ 5 3 -105.979569557070391
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.4180 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3711 %
Double Excitation Contribution : 2.6289 %
||T1||/||T2|| : 6.0860
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 | | -0.410636 |
| 5 1 | 1 2 | 7 | | 0.884404 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 5 1 2 2 | 11 6 | 126 | -0.062545 |
| 7 1 3 1 | 1 1 1 2 | 16 6 | 131 | 0.032552 |
| 7 1 3 1 | 3 1 1 2 | 18 6 | 133 | 0.032552 |
| 1 1 5 1 | 2 1 1 2 | 20 6 | 135 | 0.073353 |
| 5 5 1 5 | 4 4 1 1 | 4 18 | 395 | -0.035255 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9816
Printed all single excitations greater than 0.197354
Printed all double excitations greater than 0.032427
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.8699 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6887 %
Double Excitation Contribution : 3.3113 %
||T1||/||T2|| : 5.4037
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 | | 0.897889 |
| 5 1 | 1 2 | 7 | | 0.382526 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 2 2 1 1 | 2 12 | 255 | 0.041227 |
| 6 2 2 2 | 1 2 1 1 | 13 12 | 266 | -0.040289 |
| 7 2 3 2 | 1 1 1 1 | 16 11 | 246 | 0.057798 |
| 5 3 1 3 | 1 2 2 1 | 7 14 | 306 | 0.057798 |
| 7 3 3 3 | 1 2 1 1 | 16 14 | 315 | 0.041227 |
| 5 5 1 5 | 4 1 1 1 | 4 15 | 326 | -0.040289 |
| 5 5 1 5 | 1 3 2 1 | 7 17 | 375 | 0.065067 |
| 7 5 3 5 | 3 3 1 1 | 18 17 | 386 | -0.047049 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9861
Printed all single excitations greater than 0.196661
Printed all double excitations greater than 0.036394
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.9991 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9495 %
Double Excitation Contribution : 2.0505 %
||T1||/||T2|| : 6.9115
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 | | 0.691781 |
| 7 3 | 1 1 | 16 | | -0.691780 |
+-----------------------------------------------------------------------------+
| 1 2 5 2 | 3 1 1 1 | 21 11 | 251 | 0.036730 |
| 6 3 2 3 | 2 2 1 1 | 14 14 | 313 | -0.036730 |
| 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | 0.034214 |
| 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | -0.034213 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9809
Printed all single excitations greater than 0.197939
Printed all double excitations greater than 0.028639
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 1849
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 7
Start vector guessed from diagonal
... selected element no. 19
Start vector guessed from diagonal
... selected element no. 13
SYMMETRY CLASS NR. 5
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7792404340 21.2042108405
2 0.8837872304 24.0490738864
3 0.9187579191 25.0006747339
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -106.155777670187760
@@ 5 2 -106.051230873746150
@@ 5 3 -106.016260185002068
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.2042 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6214 %
Double Excitation Contribution (+/-): 0.0996 % / 0.2790 %
||T1||/||T2|| : 16.2222
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 | | -0.568616 |
| 1 5 | 2 1 | 20 | | -0.201791 |
| 5 1 | 1 2 | 7 | | 0.779284 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 6 1 2 2 | 12 6 | (-) 127 | 0.012653 |
| 7 1 3 1 | 1 1 1 2 | 16 6 | (-) 131 | -0.013221 |
| 7 1 3 1 | 3 1 1 2 | 18 6 | (-) 133 | -0.013221 |
| 6 1 1 2 | 3 2 2 1 | 6 6 | (+) 541 | -0.014270 |
| 7 1 1 3 | 1 2 2 1 | 4 7 | (+) 749 | -0.014270 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9860
Printed all single excitations greater than 0.199621
Printed all double excitations greater than 0.012305
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.0491 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5023 %
Double Excitation Contribution (+/-): 0.1583 % / 0.3394 %
||T1||/||T2|| : 14.1390
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 | | 0.679912 |
| 7 3 | 1 1 | 16 | | 0.679908 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 5 1 2 1 | 11 11 | (+) 241 | 0.005160 |
| 5 2 1 2 | 6 1 2 1 | 12 11 | (+) 242 | -0.003060 |
| 5 2 1 2 | 6 1 2 1 | 12 11 | (-) 242 | 0.004048 |
| 5 2 1 2 | 2 2 1 1 | 2 12 | (-) 255 | -0.011691 |
| 5 2 1 2 | 3 2 1 1 | 3 12 | (-) 256 | -0.005786 |
| 5 2 1 2 | 4 2 1 1 | 4 12 | (-) 257 | 0.003870 |
| 6 2 2 2 | 1 1 1 1 | 13 11 | (+) 243 | 0.005136 |
| 6 2 2 2 | 2 1 1 1 | 14 11 | (+) 244 | -0.004281 |
| 6 2 2 2 | 1 2 1 1 | 13 12 | (+) 266 | -0.004694 |
| 6 2 2 2 | 1 2 1 1 | 13 12 | (-) 266 | 0.003785 |
| 6 2 2 2 | 2 2 1 1 | 14 12 | (-) 267 | 0.006123 |
| 7 2 3 2 | 1 1 1 1 | 16 11 | (+) 246 | -0.009319 |
| 7 2 3 2 | 1 1 1 1 | 16 11 | (-) 246 | 0.013297 |
| 7 2 3 2 | 2 1 1 1 | 17 11 | (+) 247 | -0.004667 |
| 7 2 3 2 | 3 2 1 1 | 18 12 | (-) 271 | -0.003506 |
| 1 2 5 2 | 1 1 1 1 | 19 11 | (+) 249 | 0.003778 |
| 1 2 5 2 | 1 1 1 1 | 19 11 | (-) 249 | -0.004840 |
| 1 2 5 2 | 3 1 1 1 | 21 11 | (-) 251 | -0.013057 |
| 1 2 5 2 | 5 1 1 1 | 23 11 | (-) 253 | -0.010770 |
| 1 2 5 2 | 1 2 1 1 | 19 12 | (-) 272 | 0.003574 |
| 1 2 5 2 | 2 2 1 1 | 20 12 | (-) 273 | -0.003371 |
| 1 2 5 2 | 3 2 1 1 | 21 12 | (-) 274 | 0.003304 |
| 1 2 5 2 | 4 2 1 1 | 22 12 | (-) 275 | -0.004356 |
| 1 2 5 2 | 5 2 1 1 | 23 12 | (-) 276 | -0.003907 |
| 5 3 1 3 | 2 2 1 1 | 2 14 | (+) 301 | 0.005160 |
| 5 3 1 3 | 3 2 1 1 | 3 14 | (+) 302 | -0.003061 |
| 5 3 1 3 | 3 2 1 1 | 3 14 | (-) 302 | 0.004048 |
| 5 3 1 3 | 4 2 1 1 | 4 14 | (+) 303 | -0.005137 |
| 5 3 1 3 | 5 2 1 1 | 5 14 | (+) 304 | -0.004280 |
| 5 3 1 3 | 1 2 2 1 | 7 14 | (+) 306 | -0.009320 |
| 5 3 1 3 | 1 2 2 1 | 7 14 | (-) 306 | 0.013298 |
| 5 3 1 3 | 2 2 2 1 | 8 14 | (+) 307 | -0.004667 |
| 5 3 1 3 | 4 2 2 1 | 10 14 | (+) 309 | 0.003777 |
| 5 3 1 3 | 4 2 2 1 | 10 14 | (-) 309 | -0.004840 |
| 5 3 1 3 | 6 2 2 1 | 12 14 | (+) 311 | 0.011275 |
| 5 3 1 3 | 6 2 2 1 | 12 14 | (-) 311 | -0.010766 |
| 6 3 2 3 | 1 2 1 1 | 13 14 | (+) 312 | -0.005886 |
| 6 3 2 3 | 2 2 1 1 | 14 14 | (-) 313 | -0.013054 |
| 7 3 3 3 | 1 2 1 1 | 16 14 | (-) 315 | -0.011697 |
| 7 3 3 3 | 2 2 1 1 | 17 14 | (-) 316 | -0.005787 |
| 7 3 3 3 | 3 2 1 1 | 18 14 | (-) 317 | 0.003870 |
| 5 5 1 5 | 4 1 1 1 | 4 15 | (+) 326 | -0.004694 |
| 5 5 1 5 | 4 1 1 1 | 4 15 | (-) 326 | 0.003785 |
| 5 5 1 5 | 5 1 1 1 | 5 15 | (-) 327 | 0.006123 |
| 5 5 1 5 | 3 1 2 1 | 9 15 | (+) 331 | 0.004580 |
| 5 5 1 5 | 3 1 2 1 | 9 15 | (-) 331 | -0.003371 |
| 5 5 1 5 | 4 1 2 1 | 10 15 | (+) 332 | 0.004220 |
| 5 5 1 5 | 4 1 2 1 | 10 15 | (-) 332 | 0.003304 |
| 5 5 1 5 | 5 1 2 1 | 11 15 | (-) 333 | -0.003507 |
| 5 5 1 5 | 6 1 2 1 | 12 15 | (-) 334 | 0.003573 |
| 5 5 1 5 | 1 4 1 1 | 1 18 | (-) 392 | 0.004265 |
| 5 5 1 5 | 3 4 1 1 | 3 18 | (-) 394 | 0.004265 |
| 6 5 2 5 | 1 1 1 1 | 13 15 | (-) 335 | -0.004356 |
| 6 5 2 5 | 2 1 1 1 | 14 15 | (-) 336 | -0.003907 |
| 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 461 | -0.004567 |
| 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 462 | 0.003787 |
| 6 2 1 1 | 3 1 1 1 | 3 1 | (-) 463 | 0.004728 |
| 6 2 1 1 | 1 1 2 1 | 4 1 | (-) 464 | -0.003768 |
| 6 2 1 1 | 1 2 1 2 | 1 4 | (-) 506 | 0.005095 |
| 6 2 1 1 | 1 2 2 2 | 4 4 | (-) 509 | -0.005096 |
| 6 2 1 1 | 3 2 2 2 | 6 4 | (-) 511 | 0.002989 |
| 5 2 2 1 | 1 1 1 1 | 7 1 | (-) 467 | 0.009905 |
| 5 2 2 1 | 4 1 1 1 | 10 1 | (-) 470 | -0.009905 |
| 5 2 2 1 | 5 1 1 1 | 11 1 | (-) 471 | -0.005811 |
| 5 2 2 1 | 6 1 1 1 | 12 1 | (-) 472 | 0.005098 |
| 5 2 2 1 | 4 1 1 2 | 10 3 | (+) 500 | 0.003465 |
| 5 2 2 1 | 5 1 1 2 | 11 3 | (+) 501 | -0.003457 |
| 6 1 1 2 | 3 2 2 1 | 6 6 | (+) 541 | 0.003700 |
| 6 1 1 2 | 3 4 1 1 | 3 8 | (+) 568 | 0.003032 |
| 5 1 2 2 | 4 4 1 1 | 10 8 | (+) 575 | 0.004071 |
| 5 1 2 2 | 4 4 1 1 | 10 8 | (-) 575 | -0.004469 |
| 5 1 2 2 | 2 5 1 1 | 8 9 | (-) 588 | -0.006797 |
| 5 1 2 2 | 3 5 1 1 | 9 9 | (-) 589 | 0.003031 |
| 8 1 3 2 | 1 3 1 1 | 13 7 | (+) 563 | -0.003707 |
| 2 1 5 2 | 1 2 1 1 | 14 6 | (+) 549 | -0.008236 |
| 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | 0.005105 |
| 2 1 5 2 | 2 2 1 1 | 15 6 | (+) 550 | -0.004548 |
| 2 1 5 2 | 2 2 1 1 | 15 6 | (-) 550 | -0.003290 |
| 6 6 1 5 | 2 2 1 1 | 2 12 | (-) 627 | 0.006797 |
| 6 6 1 5 | 3 2 1 1 | 3 12 | (-) 628 | -0.003031 |
| 5 6 2 5 | 2 3 1 1 | 8 13 | (+) 648 | -0.003197 |
| 8 6 3 5 | 1 1 1 1 | 13 11 | (+) 623 | 0.006622 |
| 8 6 3 5 | 1 3 1 1 | 13 13 | (-) 653 | 0.003725 |
| 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 656 | -0.004567 |
| 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 657 | 0.003786 |
| 7 3 1 1 | 3 1 1 1 | 3 1 | (-) 658 | 0.004728 |
| 7 3 1 1 | 1 1 2 1 | 4 1 | (-) 659 | -0.003767 |
| 7 3 1 1 | 2 1 2 1 | 5 1 | (-) 660 | -0.009905 |
| 7 3 1 1 | 2 2 1 2 | 2 4 | (-) 702 | -0.005096 |
| 7 3 1 1 | 3 2 2 2 | 6 4 | (-) 706 | 0.002988 |
| 5 3 3 1 | 1 1 1 1 | 8 1 | (-) 663 | -0.009905 |
| 5 3 3 1 | 4 1 1 1 | 11 1 | (-) 666 | -0.005809 |
| 5 3 3 1 | 5 1 1 1 | 12 1 | (-) 667 | 0.005098 |
| 5 3 3 1 | 3 1 1 2 | 10 3 | (+) 695 | 0.003464 |
| 5 3 3 1 | 4 1 1 2 | 11 3 | (+) 696 | -0.003457 |
| 3 3 5 1 | 1 1 1 2 | 14 3 | (-) 699 | -0.005096 |
| 7 1 1 3 | 1 2 2 1 | 4 7 | (+) 749 | 0.003701 |
| 7 1 1 3 | 1 4 1 1 | 1 9 | (+) 776 | 0.003032 |
| 7 1 1 3 | 3 5 2 1 | 6 10 | (-) 796 | 0.006797 |
| 8 1 2 3 | 1 5 1 1 | 7 10 | (-) 797 | -0.003031 |
| 5 1 3 3 | 5 2 1 1 | 12 7 | (+) 757 | -0.008241 |
| 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | 0.005108 |
| 5 1 3 3 | 6 2 1 1 | 13 7 | (+) 758 | -0.004548 |
| 5 1 3 3 | 6 2 1 1 | 13 7 | (-) 758 | -0.003290 |
| 5 1 3 3 | 4 3 1 1 | 11 8 | (+) 771 | -0.003708 |
| 5 1 3 3 | 1 4 1 1 | 8 9 | (+) 783 | 0.004072 |
| 5 1 3 3 | 1 4 1 1 | 8 9 | (-) 783 | -0.004469 |
| 3 1 5 3 | 1 1 1 1 | 14 6 | (-) 744 | 0.006797 |
| 3 1 5 3 | 2 1 1 1 | 15 6 | (-) 745 | -0.003031 |
| 3 1 5 3 | 2 4 1 1 | 15 9 | (+) 790 | -0.006622 |
| 5 7 3 5 | 2 3 1 1 | 9 13 | (+) 844 | -0.003197 |
| 5 7 3 5 | 6 3 1 1 | 13 13 | (-) 848 | 0.003726 |
| 6 4 3 1 | 1 1 1 2 | 6 2 | (+) 865 | -0.005137 |
| 4 3 5 2 | 1 2 1 1 | 9 4 | (+) 886 | -0.005137 |
| 8 2 1 3 | 1 1 2 1 | 2 5 | (+) 888 | -0.011277 |
| 8 2 1 3 | 1 2 1 1 | 1 6 | (+) 896 | -0.004219 |
| 7 2 2 3 | 1 1 1 1 | 3 5 | (+) 889 | 0.005886 |
| 4 2 5 3 | 1 1 1 1 | 9 5 | (+) 895 | -0.004579 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9637
Printed all single excitations greater than 0.199502
Printed all double excitations greater than 0.002822
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.0007 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4904 %
Double Excitation Contribution (+/-): 0.1410 % / 0.3685 %
||T1||/||T2|| : 13.9730
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 | | 0.690028 |
| 7 3 | 1 1 | 16 | | -0.690039 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 5 1 2 1 | 11 11 | (+) 241 | 0.004846 |
| 5 2 1 2 | 6 1 2 1 | 12 11 | (+) 242 | -0.003080 |
| 5 2 1 2 | 6 1 2 1 | 12 11 | (-) 242 | 0.004430 |
| 5 2 1 2 | 1 2 1 1 | 1 12 | (-) 254 | 0.007300 |
| 5 2 1 2 | 2 2 1 1 | 2 12 | (-) 255 | -0.011118 |
| 5 2 1 2 | 3 2 1 1 | 3 12 | (-) 256 | -0.005780 |
| 5 2 1 2 | 4 2 1 1 | 4 12 | (-) 257 | 0.004418 |
| 6 2 2 2 | 1 1 1 1 | 13 11 | (+) 243 | 0.005352 |
| 6 2 2 2 | 2 1 1 1 | 14 11 | (+) 244 | -0.004329 |
| 6 2 2 2 | 1 2 1 1 | 13 12 | (+) 266 | -0.004223 |
| 6 2 2 2 | 1 2 1 1 | 13 12 | (-) 266 | 0.004877 |
| 6 2 2 2 | 2 2 1 1 | 14 12 | (+) 267 | -0.003496 |
| 6 2 2 2 | 2 2 1 1 | 14 12 | (-) 267 | 0.004983 |
| 7 2 3 2 | 1 1 1 1 | 16 11 | (+) 246 | -0.010076 |
| 7 2 3 2 | 1 1 1 1 | 16 11 | (-) 246 | 0.013240 |
| 7 2 3 2 | 2 1 1 1 | 17 11 | (+) 247 | -0.003777 |
| 7 2 3 2 | 2 1 1 1 | 17 11 | (-) 247 | 0.004060 |
| 7 2 3 2 | 3 2 1 1 | 18 12 | (-) 271 | -0.003921 |
| 1 2 5 2 | 1 1 1 1 | 19 11 | (+) 249 | 0.004049 |
| 1 2 5 2 | 1 1 1 1 | 19 11 | (-) 249 | -0.004947 |
| 1 2 5 2 | 3 1 1 1 | 21 11 | (-) 251 | -0.013505 |
| 1 2 5 2 | 5 1 1 1 | 23 11 | (-) 253 | -0.013693 |
| 1 2 5 2 | 1 2 1 1 | 19 12 | (-) 272 | 0.003638 |
| 1 2 5 2 | 2 2 1 1 | 20 12 | (-) 273 | -0.005388 |
| 1 2 5 2 | 3 2 1 1 | 21 12 | (-) 274 | -0.004828 |
| 1 2 5 2 | 4 2 1 1 | 22 12 | (-) 275 | -0.005805 |
| 1 2 5 2 | 5 2 1 1 | 23 12 | (-) 276 | -0.004217 |
| 5 3 1 3 | 2 2 1 1 | 2 14 | (+) 301 | -0.004845 |
| 5 3 1 3 | 3 2 1 1 | 3 14 | (+) 302 | 0.003079 |
| 5 3 1 3 | 3 2 1 1 | 3 14 | (-) 302 | -0.004428 |
| 5 3 1 3 | 4 2 1 1 | 4 14 | (+) 303 | 0.005351 |
| 5 3 1 3 | 5 2 1 1 | 5 14 | (+) 304 | 0.004330 |
| 5 3 1 3 | 1 2 2 1 | 7 14 | (+) 306 | 0.010080 |
| 5 3 1 3 | 1 2 2 1 | 7 14 | (-) 306 | -0.013237 |
| 5 3 1 3 | 2 2 2 1 | 8 14 | (+) 307 | 0.003778 |
| 5 3 1 3 | 2 2 2 1 | 8 14 | (-) 307 | -0.004063 |
| 5 3 1 3 | 4 2 2 1 | 10 14 | (+) 309 | -0.004049 |
| 5 3 1 3 | 4 2 2 1 | 10 14 | (-) 309 | 0.004946 |
| 5 3 1 3 | 6 2 2 1 | 12 14 | (+) 311 | -0.009933 |
| 5 3 1 3 | 6 2 2 1 | 12 14 | (-) 311 | 0.013697 |
| 6 3 2 3 | 1 2 1 1 | 13 14 | (-) 312 | -0.007301 |
| 6 3 2 3 | 2 2 1 1 | 14 14 | (-) 313 | 0.013510 |
| 7 3 3 3 | 2 1 1 1 | 17 13 | (-) 293 | -0.002931 |
| 7 3 3 3 | 1 2 1 1 | 16 14 | (-) 315 | 0.011115 |
| 7 3 3 3 | 2 2 1 1 | 17 14 | (-) 316 | 0.005779 |
| 7 3 3 3 | 3 2 1 1 | 18 14 | (-) 317 | -0.004417 |
| 5 5 1 5 | 4 1 1 1 | 4 15 | (+) 326 | 0.004223 |
| 5 5 1 5 | 4 1 1 1 | 4 15 | (-) 326 | -0.004876 |
| 5 5 1 5 | 5 1 1 1 | 5 15 | (+) 327 | 0.003494 |
| 5 5 1 5 | 5 1 1 1 | 5 15 | (-) 327 | -0.004984 |
| 5 5 1 5 | 3 1 2 1 | 9 15 | (+) 331 | -0.004173 |
| 5 5 1 5 | 3 1 2 1 | 9 15 | (-) 331 | 0.005386 |
| 5 5 1 5 | 4 1 2 1 | 10 15 | (+) 332 | 0.003755 |
| 5 5 1 5 | 4 1 2 1 | 10 15 | (-) 332 | 0.004828 |
| 5 5 1 5 | 5 1 2 1 | 11 15 | (-) 333 | 0.003919 |
| 5 5 1 5 | 6 1 2 1 | 12 15 | (-) 334 | -0.003639 |
| 5 5 1 5 | 6 2 1 1 | 6 16 | (-) 351 | 0.002931 |
| 5 5 1 5 | 3 3 1 1 | 3 17 | (-) 371 | 0.003151 |
| 5 5 1 5 | 5 3 1 1 | 5 17 | (-) 373 | -0.003154 |
| 5 5 1 5 | 1 4 1 1 | 1 18 | (-) 392 | 0.003973 |
| 5 5 1 5 | 3 4 1 1 | 3 18 | (-) 394 | -0.003973 |
| 6 5 2 5 | 1 1 1 1 | 13 15 | (-) 335 | 0.005805 |
| 6 5 2 5 | 2 1 1 1 | 14 15 | (-) 336 | 0.004216 |
| 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 461 | -0.004690 |
| 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 462 | 0.003872 |
| 6 2 1 1 | 3 1 1 1 | 3 1 | (-) 463 | 0.004713 |
| 6 2 1 1 | 1 1 2 1 | 4 1 | (-) 464 | -0.003888 |
| 6 2 1 1 | 1 2 1 2 | 1 4 | (-) 506 | 0.004711 |
| 6 2 1 1 | 3 2 2 2 | 6 4 | (-) 511 | 0.003018 |
| 5 2 2 1 | 1 1 1 1 | 7 1 | (-) 467 | 0.010019 |
| 5 2 2 1 | 4 1 1 1 | 10 1 | (-) 470 | -0.007566 |
| 5 2 2 1 | 5 1 1 1 | 11 1 | (-) 471 | -0.005997 |
| 5 2 2 1 | 6 1 1 1 | 12 1 | (-) 472 | 0.005431 |
| 5 2 2 1 | 4 1 1 2 | 10 3 | (+) 500 | 0.003555 |
| 5 2 2 1 | 5 1 1 2 | 11 3 | (+) 501 | -0.003438 |
| 6 1 1 2 | 3 1 1 1 | 3 5 | (-) 523 | -0.003048 |
| 6 1 1 2 | 3 4 1 1 | 3 8 | (+) 568 | 0.003223 |
| 5 1 2 2 | 3 4 1 1 | 9 8 | (-) 574 | -0.004105 |
| 5 1 2 2 | 4 4 1 1 | 10 8 | (+) 575 | 0.004102 |
| 5 1 2 2 | 4 4 1 1 | 10 8 | (-) 575 | -0.004604 |
| 5 1 2 2 | 1 5 1 1 | 7 9 | (-) 587 | -0.003035 |
| 5 1 2 2 | 2 5 1 1 | 8 9 | (-) 588 | -0.006462 |
| 8 1 3 2 | 1 3 1 1 | 13 7 | (+) 563 | -0.003724 |
| 2 1 5 2 | 1 2 1 1 | 14 6 | (+) 549 | -0.009663 |
| 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | 0.004547 |
| 2 1 5 2 | 2 2 1 1 | 15 6 | (+) 550 | -0.003594 |
| 2 1 5 2 | 2 2 1 1 | 15 6 | (-) 550 | -0.002988 |
| 5 6 2 5 | 2 3 1 1 | 8 13 | (+) 648 | -0.003302 |
| 8 6 3 5 | 1 1 1 1 | 13 11 | (-) 623 | 0.003215 |
| 8 6 3 5 | 1 3 1 1 | 13 13 | (-) 653 | 0.003583 |
| 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 656 | 0.004689 |
| 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 657 | -0.003873 |
| 7 3 1 1 | 3 1 1 1 | 3 1 | (-) 658 | -0.004714 |
| 7 3 1 1 | 1 1 2 1 | 4 1 | (-) 659 | 0.003889 |
| 7 3 1 1 | 2 1 2 1 | 5 1 | (-) 660 | 0.007564 |
| 7 3 1 1 | 2 2 1 2 | 2 4 | (-) 702 | 0.004711 |
| 7 3 1 1 | 3 2 2 2 | 6 4 | (-) 706 | -0.003020 |
| 5 3 3 1 | 1 1 1 1 | 8 1 | (-) 663 | 0.010017 |
| 5 3 3 1 | 4 1 1 1 | 11 1 | (-) 666 | 0.005999 |
| 5 3 3 1 | 5 1 1 1 | 12 1 | (-) 667 | -0.005429 |
| 5 3 3 1 | 3 1 1 2 | 10 3 | (+) 695 | -0.003556 |
| 5 3 3 1 | 4 1 1 2 | 11 3 | (+) 696 | 0.003438 |
| 7 4 1 2 | 3 1 1 1 | 3 5 | (-) 718 | 0.003050 |
| 7 1 1 3 | 1 4 1 1 | 1 9 | (+) 776 | -0.003224 |
| 7 1 1 3 | 2 4 1 1 | 2 9 | (-) 777 | 0.004106 |
| 7 1 1 3 | 3 5 2 1 | 6 10 | (-) 796 | -0.006461 |
| 5 1 3 3 | 4 1 1 1 | 11 6 | (-) 741 | 0.003215 |
| 5 1 3 3 | 5 2 1 1 | 12 7 | (+) 757 | 0.009658 |
| 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | -0.004546 |
| 5 1 3 3 | 6 2 1 1 | 13 7 | (+) 758 | 0.003595 |
| 5 1 3 3 | 6 2 1 1 | 13 7 | (-) 758 | 0.002989 |
| 5 1 3 3 | 4 3 1 1 | 11 8 | (+) 771 | 0.003722 |
| 5 1 3 3 | 1 4 1 1 | 8 9 | (+) 783 | -0.004101 |
| 5 1 3 3 | 1 4 1 1 | 8 9 | (-) 783 | 0.004603 |
| 3 1 5 3 | 2 4 1 1 | 15 9 | (-) 790 | -0.003035 |
| 5 7 3 5 | 2 3 1 1 | 9 13 | (+) 844 | 0.003302 |
| 5 7 3 5 | 6 3 1 1 | 13 13 | (-) 848 | -0.003582 |
| 6 4 3 1 | 1 1 1 2 | 6 2 | (+) 865 | 0.004681 |
| 6 4 3 1 | 1 1 1 2 | 6 2 | (-) 865 | 0.005497 |
| 7 3 2 2 | 1 1 1 1 | 3 3 | (-) 871 | 0.004142 |
| 4 3 5 2 | 1 2 1 1 | 9 4 | (+) 886 | -0.004682 |
| 4 3 5 2 | 1 2 1 1 | 9 4 | (-) 886 | -0.005498 |
| 8 2 1 3 | 1 1 2 1 | 2 5 | (+) 888 | -0.009926 |
| 8 2 1 3 | 1 2 1 1 | 1 6 | (+) 896 | 0.003755 |
| 6 2 3 3 | 1 1 1 1 | 6 5 | (-) 892 | -0.004142 |
| 4 2 5 3 | 1 1 1 1 | 9 5 | (+) 895 | -0.004174 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9781
Printed all single excitations greater than 0.199490
Printed all double excitations greater than 0.002855
*******************************************************************************
--------------------------
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 0.6735976564 18.3295246322
2 0.8554083319 23.2768447758
3 1.1978926632 32.5963175012
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -106.261420447714187
@@ 6 2 -106.079609772247125
@@ 6 3 -105.737125440929631
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.3295 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3987 %
Double Excitation Contribution : 2.6013 %
||T1||/||T2|| : 6.1190
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 | | 0.974136 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.062434 |
| 1 1 5 2 | 1 4 1 1 | 19 8 | 180 | -0.039405 |
| 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.047250 |
| 5 4 1 3 | 6 1 2 1 | 12 10 | 219 | -0.038019 |
| 5 6 1 5 | 5 2 1 1 | 5 12 | 258 | -0.045507 |
| 5 1 2 1 | 1 5 1 1 | 7 5 | 366 | -0.032372 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9804
Printed all single excitations greater than 0.197382
Printed all double excitations greater than 0.032257
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.2768 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7790 %
Double Excitation Contribution : 2.2210 %
||T1||/||T2|| : 6.6351
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 | | 0.984902 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 5 4 2 1 | 11 8 | 172 | -0.036705 |
| 6 1 2 2 | 2 5 1 1 | 14 9 | 198 | 0.046469 |
| 1 1 5 2 | 3 3 1 1 | 21 7 | 159 | 0.046415 |
| 5 4 1 3 | 4 1 1 1 | 4 10 | 211 | -0.037154 |
| 1 6 5 5 | 2 1 1 1 | 20 11 | 250 | -0.058589 |
| 5 5 2 5 | 6 4 1 1 | 12 18 | 566 | -0.038752 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9910
Printed all single excitations greater than 0.197767
Printed all double excitations greater than 0.029806
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 32.5963 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9519 %
Double Excitation Contribution : 3.0481 %
||T1||/||T2|| : 5.6398
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 | | 0.980737 |
+-----------------------------------------------------------------------------+
| 6 1 1 1 | 3 4 2 2 | 6 9 | 425 | -0.066485 |
| 5 1 2 1 | 5 4 1 2 | 11 9 | 430 | 0.055521 |
| 8 1 3 1 | 1 4 1 2 | 13 9 | 432 | 0.049382 |
| 2 1 5 1 | 2 4 1 2 | 15 9 | 434 | 0.074133 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9886
Printed all single excitations greater than 0.196928
Printed all double excitations greater than 0.034918
*******************************************************************************
--------------------------
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 0.6114221813 16.6376438900
2 0.8428275868 22.9345052871
3 1.1826172988 32.1806536909
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -106.323595922845811
@@ 6 2 -106.092190517353714
@@ 6 3 -105.752400805355194
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.6376 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3602 %
Double Excitation Contribution (+/-): 0.1739 % / 0.4659 %
||T1||/||T2|| : 12.4618
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 | | 0.977078 |
+-----------------------------------------------------------------------------+
| 1 1 5 2 | 1 4 1 1 | 19 8 | (-) 180 | -0.017770 |
| 1 1 5 2 | 4 5 1 1 | 22 9 | (-) 206 | 0.022612 |
| 5 4 1 3 | 6 1 2 1 | 12 10 | (-) 219 | -0.018504 |
| 5 6 1 5 | 5 2 1 1 | 5 12 | (-) 258 | -0.020152 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9779
Printed all single excitations greater than 0.199359
Printed all double excitations greater than 0.015998
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.9345 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3804 %
Double Excitation Contribution (+/-): 0.1582 % / 0.4614 %
||T1||/||T2|| : 12.6643
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 | | 0.989077 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 5 4 2 1 | 11 8 | (-) 172 | -0.018142 |
| 6 1 2 2 | 2 5 1 1 | 14 9 | (-) 198 | 0.022939 |
| 1 1 5 2 | 3 3 1 1 | 21 7 | (-) 159 | 0.022935 |
| 5 4 1 3 | 4 1 1 1 | 4 10 | (-) 211 | -0.018304 |
| 5 5 2 5 | 6 4 1 1 | 12 18 | (-) 566 | 0.019567 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9901
Printed all single excitations greater than 0.199379
Printed all double excitations greater than 0.015743
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 32.1807 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0639 %
Double Excitation Contribution (+/-): 0.2629 % / 0.6732 %
||T1||/||T2|| : 10.2871
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 | | 0.986104 |
+-----------------------------------------------------------------------------+
| 6 1 1 1 | 3 4 2 2 | 6 9 | (+) 425 | -0.024972 |
| 6 1 1 1 | 3 4 2 2 | 6 9 | (-) 425 | 0.033073 |
| 5 1 2 1 | 5 4 1 2 | 11 9 | (-) 430 | -0.028810 |
| 8 1 3 1 | 1 4 1 2 | 13 9 | (-) 432 | -0.024525 |
| 2 1 5 1 | 2 4 1 2 | 15 9 | (-) 434 | -0.027483 |
| 8 3 2 2 | 1 2 1 1 | 7 4 | (+) 651 | -0.023294 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9884
Printed all single excitations greater than 0.199062
Printed all double excitations greater than 0.019351
*******************************************************************************
--------------------------
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 0.6735976564 18.3295246322
2 0.8554083319 23.2768447758
3 1.1978926632 32.5963175012
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -106.261420447714173
@@ 7 2 -106.079609772247125
@@ 7 3 -105.737125440929645
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.3295 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3987 %
Double Excitation Contribution : 2.6013 %
||T1||/||T2|| : 6.1190
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 | | 0.974136 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.047250 |
| 5 1 1 3 | 6 5 2 1 | 12 10 | 219 | -0.039405 |
| 1 1 5 3 | 1 3 1 1 | 19 8 | 180 | -0.038019 |
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.062434 |
| 5 7 1 5 | 5 2 1 1 | 5 12 | 258 | -0.045507 |
| 8 1 2 1 | 1 5 1 1 | 7 5 | 471 | -0.032372 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9804
Printed all single excitations greater than 0.197382
Printed all double excitations greater than 0.032257
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.2768 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7790 %
Double Excitation Contribution : 2.2210 %
||T1||/||T2|| : 6.6351
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 | | 0.984902 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 5 3 2 1 | 11 8 | 172 | -0.037154 |
| 5 1 1 3 | 4 5 1 1 | 4 10 | 211 | -0.036705 |
| 6 1 2 3 | 2 4 1 1 | 14 9 | 198 | 0.046415 |
| 1 1 5 3 | 3 2 1 1 | 21 7 | 159 | 0.046469 |
| 1 7 5 5 | 2 1 1 1 | 20 11 | 250 | -0.058589 |
| 5 5 3 5 | 5 4 1 1 | 12 18 | 671 | -0.038752 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9910
Printed all single excitations greater than 0.197767
Printed all double excitations greater than 0.029806
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 32.5963 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9519 %
Double Excitation Contribution : 3.0481 %
||T1||/||T2|| : 5.6398
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 | | 0.980737 |
+-----------------------------------------------------------------------------+
| 5 1 3 1 | 4 5 1 2 | 11 10 | 550 | -0.066485 |
| 7 2 1 2 | 1 1 1 1 | 1 11 | 555 | 0.049382 |
| 7 2 1 2 | 3 1 1 1 | 3 11 | 557 | 0.055521 |
| 7 2 1 2 | 2 1 2 1 | 5 11 | 559 | 0.074133 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9886
Printed all single excitations greater than 0.196928
Printed all double excitations greater than 0.034918
*******************************************************************************
--------------------------
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 0.6114221813 16.6376438900
2 0.8428275868 22.9345052871
3 1.1826172988 32.1806536909
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -106.323595922845811
@@ 7 2 -106.092190517353700
@@ 7 3 -105.752400805355222
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.6376 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3602 %
Double Excitation Contribution (+/-): 0.1739 % / 0.4659 %
||T1||/||T2|| : 12.4618
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 | | 0.977078 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 3 1 1 | 6 8 | (-) 167 | 0.022612 |
| 5 1 1 3 | 6 5 2 1 | 12 10 | (-) 219 | -0.017770 |
| 1 1 5 3 | 1 3 1 1 | 19 8 | (-) 180 | -0.018504 |
| 5 7 1 5 | 5 2 1 1 | 5 12 | (-) 258 | -0.020152 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9779
Printed all single excitations greater than 0.199359
Printed all double excitations greater than 0.015998
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.9345 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3804 %
Double Excitation Contribution (+/-): 0.1582 % / 0.4614 %
||T1||/||T2|| : 12.6643
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 | | 0.989077 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 5 3 2 1 | 11 8 | (-) 172 | -0.018304 |
| 5 1 1 3 | 4 5 1 1 | 4 10 | (-) 211 | -0.018142 |
| 6 1 2 3 | 2 4 1 1 | 14 9 | (-) 198 | 0.022935 |
| 1 1 5 3 | 3 2 1 1 | 21 7 | (-) 159 | 0.022939 |
| 5 5 3 5 | 5 4 1 1 | 12 18 | (-) 671 | 0.019567 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9901
Printed all single excitations greater than 0.199379
Printed all double excitations greater than 0.015743
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 32.1807 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0639 %
Double Excitation Contribution (+/-): 0.2629 % / 0.6732 %
||T1||/||T2|| : 10.2871
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 | | 0.986104 |
+-----------------------------------------------------------------------------+
| 5 1 3 1 | 4 5 1 2 | 11 10 | (+) 550 | -0.024972 |
| 5 1 3 1 | 4 5 1 2 | 11 10 | (-) 550 | 0.033073 |
| 7 2 1 2 | 1 1 1 1 | 1 11 | (+) 555 | 0.023294 |
| 7 2 1 2 | 1 1 1 1 | 1 11 | (-) 555 | -0.024525 |
| 7 2 1 2 | 3 1 1 1 | 3 11 | (-) 557 | -0.028810 |
| 7 2 1 2 | 2 1 2 1 | 5 11 | (-) 559 | -0.027483 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9884
Printed all single excitations greater than 0.199062
Printed all double excitations greater than 0.019351
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 740
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 3
Start vector guessed from diagonal
... selected element no. 6
Start vector guessed from diagonal
... selected element no.220
SYMMETRY CLASS NR. 8
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.9512799183 25.8856433476
2 0.9554486851 25.9990812631
3 1.6891856712 45.9650803000
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -105.983738185869456
@@ 8 2 -105.979569419053050
@@ 8 3 -105.245832432986219
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 25.8856 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2709 %
Double Excitation Contribution : 1.7291 %
||T1||/||T2|| : 7.5388
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 | | 0.690764 |
| 7 2 | 1 1 | 3 | | -0.690761 |
+-----------------------------------------------------------------------------+
| 8 1 1 1 | 1 1 1 2 | 1 6 | 597 | 0.027512 |
| 6 1 3 1 | 1 1 1 2 | 6 6 | 602 | -0.031237 |
| 6 2 3 2 | 2 2 1 1 | 7 12 | 657 | -0.027513 |
| 7 3 2 3 | 3 1 1 1 | 5 13 | 664 | 0.031237 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9787
Printed all single excitations greater than 0.198263
Printed all double excitations greater than 0.026299
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.9991 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9495 %
Double Excitation Contribution : 2.0505 %
||T1||/||T2|| : 6.9115
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 | | 0.691779 |
| 7 2 | 1 1 | 3 | | 0.691782 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 2 2 2 2 | 5 4 | 211 | 0.034215 |
| 7 2 1 1 | 2 2 2 2 | 5 4 | 406 | 0.034217 |
| 6 1 3 1 | 1 1 1 2 | 6 6 | 602 | 0.031706 |
| 7 3 2 3 | 3 1 1 1 | 5 13 | 664 | 0.031706 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9805
Printed all single excitations greater than 0.197939
Printed all double excitations greater than 0.028639
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 45.9651 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9277 %
Double Excitation Contribution : 3.0723 %
||T1||/||T2|| : 5.6168
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 | | 0.687160 |
| 7 2 | 2 1 | 4 | | -0.687121 |
+-----------------------------------------------------------------------------+
| 8 1 1 1 | 1 1 1 2 | 1 6 | 597 | 0.036813 |
| 8 1 1 1 | 1 2 1 2 | 1 7 | 606 | -0.042090 |
| 6 2 3 2 | 2 2 1 1 | 7 12 | 657 | -0.036814 |
| 6 3 3 3 | 2 1 1 1 | 7 13 | 666 | 0.042095 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9750
Printed all single excitations greater than 0.196904
Printed all double excitations greater than 0.035056
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 1471
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 3
Start vector guessed from diagonal
... selected element no. 6
Start vector guessed from diagonal
... selected element no.220
SYMMETRY CLASS NR. 8
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.9187577809 25.0006709732
2 0.9502753398 25.8583073771
3 1.6515634811 44.9413284317
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -106.016260323206566
@@ 8 2 -105.984742764329354
@@ 8 3 -105.283454623038637
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 25.0007 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4904 %
Double Excitation Contribution (+/-): 0.1410 % / 0.3685 %
||T1||/||T2|| : 13.9731
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 | | 0.690034 |
| 7 2 | 1 1 | 3 | | 0.690034 |
+-----------------------------------------------------------------------------+
| 6 1 3 1 | 1 1 1 2 | 6 6 | (-) 602 | -0.014564 |
| 7 3 2 3 | 3 1 1 1 | 5 13 | (-) 664 | -0.014564 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9761
Printed all single excitations greater than 0.199490
Printed all double excitations greater than 0.014277
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.8583 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3394 %
Double Excitation Contribution (+/-): 0.1719 % / 0.4886 %
||T1||/||T2|| : 12.2633
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 | | 0.694268 |
| 7 2 | 1 1 | 3 | | -0.694268 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 211 | -0.016971 |
| 7 2 1 1 | 2 2 2 2 | 5 4 | (-) 406 | 0.016971 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9821
Printed all single excitations greater than 0.199338
Printed all double excitations greater than 0.016255
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 44.9413 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1002 %
Double Excitation Contribution (+/-): 0.2040 % / 0.6959 %
||T1||/||T2|| : 10.4943
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 | | -0.225374 |
| 6 3 | 2 1 | 7 | | 0.671005 |
| 7 2 | 2 1 | 4 | | 0.671005 |
+-----------------------------------------------------------------------------+
| 8 1 1 1 | 1 2 1 2 | 1 7 | (-) 606 | -0.020210 |
| 6 3 3 3 | 2 1 1 1 | 7 13 | (-) 666 | -0.020210 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9758
Printed all single excitations greater than 0.199098
Printed all double excitations greater than 0.018972
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 : -106.9350181041505152
Iter. 1: Coupled cluster CCSD energy : -106.9468601855542005
Iter. 2: Coupled cluster CCSD energy : -106.9500542228716995
Iter. 3: Coupled cluster CCSD energy : -106.9500791057783715
Iter. 4: Coupled cluster CCSD energy : -106.9500907833711665
Iter. 5: Coupled cluster CCSD energy : -106.9500908213344417
Iter. 6: Coupled cluster CCSD energy : -106.9500910938820510
Iter. 7: Coupled cluster CCSD energy : -106.9500911627540631
Iter. 8: Coupled cluster CCSD energy : -106.9500911479997285
Iter. 9: Coupled cluster CCSD energy : -106.9500911471241693
CCSD energy converged to within 0.10D-07 is -106.950091147124
Final 2-norm of the CC vector function: 6.86159782D-08
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -106.7278807944
Total RSTAR energy: -106.9350181042
Total CCSD energy: -106.9500911471
+--------------------------------------------+
! 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 0.8704318019 23.6856541914
2 0.9653417933 26.2682864328
3 1.0845660617 29.5125438051
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -106.079659345176324
@@ 1 2 -105.984749353775157
@@ 1 3 -105.865525085457989
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.6857 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2795 %
Double Excitation Contribution : 3.7205 %
||T1||/||T2|| : 5.0870
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 1 | 15 | | 0.944881 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 1 2 | 15 6 | 111 | -0.064922 |
| 5 1 5 1 | 1 2 1 2 | 15 7 | 112 | -0.043159 |
| 5 5 5 5 | 1 1 1 1 | 15 15 | 120 | 0.062696 |
| 6 5 2 1 | 1 1 1 2 | 13 7 | 505 | 0.048132 |
| 6 5 2 1 | 2 1 1 2 | 14 7 | 518 | -0.039878 |
| 7 5 3 1 | 1 1 1 2 | 16 7 | 547 | 0.048132 |
| 7 5 3 1 | 2 1 1 2 | 17 7 | 563 | -0.039878 |
| 1 5 5 1 | 2 1 1 2 | 20 7 | 617 | -0.045480 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9553
Printed all single excitations greater than 0.196244
Printed all double excitations greater than 0.038577
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.2683 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7105 %
Double Excitation Contribution : 4.2895 %
||T1||/||T2|| : 4.7236
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 | | 0.934403 |
| 5 5 | 1 1 | 15 | | 0.209947 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 6 6 | 21 | -0.059445 |
| 1 1 1 1 | 2 1 2 2 | 7 6 | 27 | -0.046409 |
| 5 1 5 1 | 1 1 1 2 | 15 6 | 111 | 0.048114 |
| 1 5 5 1 | 1 1 1 2 | 19 7 | 598 | 0.054347 |
| 1 6 5 2 | 1 1 1 1 | 19 13 | 604 | 0.061775 |
| 1 6 5 2 | 1 2 1 1 | 19 14 | 605 | -0.045294 |
| 1 7 5 3 | 1 1 1 1 | 19 16 | 607 | 0.061775 |
| 1 7 5 3 | 1 2 1 1 | 19 17 | 608 | -0.045294 |
| 1 1 5 5 | 2 1 1 1 | 20 19 | 629 | -0.051869 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9709
Printed all single excitations greater than 0.195663
Printed all double excitations greater than 0.041422
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.5125 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7337 %
Double Excitation Contribution : 4.2663 %
||T1||/||T2|| : 4.7370
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 | | 0.957574 |
+-----------------------------------------------------------------------------+
| 6 2 5 1 | 1 1 1 2 | 11 3 | 268 | 0.057013 |
| 7 3 5 1 | 1 1 1 2 | 11 3 | 359 | 0.057013 |
| 1 6 5 2 | 2 1 1 1 | 20 13 | 623 | 0.055967 |
| 1 6 5 2 | 2 2 1 1 | 20 14 | 624 | -0.043641 |
| 1 7 5 3 | 2 1 1 1 | 20 16 | 626 | 0.055967 |
| 1 7 5 3 | 2 2 1 1 | 20 17 | 627 | -0.043641 |
| 1 1 5 5 | 2 2 1 1 | 20 20 | 630 | -0.051475 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9676
Printed all single excitations greater than 0.195687
Printed all double excitations greater than 0.041310
--------------------------
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 0.7673856960 20.8816270101
2 0.9464195586 25.7533862322
3 1.0051451805 27.3513916929
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -106.182705451161468
@@ 1 2 -106.003671588549480
@@ 1 3 -105.944945966640418
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.8816 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4429 %
Double Excitation Contribution (+/-): 0.1278 % / 0.4293 %
||T1||/||T2|| : 13.3604
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 | | -0.468572 |
| 5 5 | 1 1 | 15 | | 0.857020 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 1 2 | 15 6 | (+) 111 | -0.018210 |
| 5 1 5 1 | 1 2 1 2 | 15 7 | (-) 112 | 0.015834 |
| 5 5 5 5 | 2 1 1 1 | 16 15 | (-) 135 | 0.015104 |
| 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 505 | 0.015447 |
| 7 5 3 1 | 1 1 1 2 | 16 7 | (-) 547 | 0.015447 |
| 1 5 5 1 | 2 1 1 2 | 20 7 | (-) 617 | -0.017354 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9776
Printed all single excitations greater than 0.199442
Printed all double excitations greater than 0.014928
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.7534 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5341 %
Double Excitation Contribution (+/-): 0.3220 % / 1.1439 %
||T1||/||T2|| : 8.1986
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 | | 0.877121 |
| 5 5 | 1 1 | 15 | | 0.460451 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 1 2 | 15 6 | (-) 111 | 0.044386 |
| 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 505 | 0.024668 |
| 7 5 3 1 | 1 1 1 2 | 16 7 | (-) 547 | 0.024668 |
| 1 6 5 2 | 1 1 1 1 | 19 13 | (-) 604 | -0.031204 |
| 1 7 5 3 | 1 1 1 1 | 19 16 | (-) 607 | -0.031204 |
| 1 1 5 5 | 2 1 1 1 | 20 19 | (-) 629 | -0.026813 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9936
Printed all single excitations greater than 0.198529
Printed all double excitations greater than 0.024215
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.3514 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7310 %
Double Excitation Contribution (+/-): 0.3602 % / 0.9088 %
||T1||/||T2|| : 8.8204
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 | | 0.948529 |
+-----------------------------------------------------------------------------+
| 6 2 5 1 | 1 1 1 2 | 11 3 | (+) 268 | 0.023141 |
| 6 2 5 1 | 1 1 1 2 | 11 3 | (-) 268 | 0.023259 |
| 7 3 5 1 | 1 1 1 2 | 11 3 | (+) 359 | 0.023141 |
| 7 3 5 1 | 1 1 1 2 | 11 3 | (-) 359 | 0.023259 |
| 1 6 5 2 | 2 1 1 1 | 20 13 | (-) 623 | -0.028174 |
| 1 7 5 3 | 2 1 1 1 | 20 16 | (-) 626 | -0.028174 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9505
Printed all single excitations greater than 0.198727
Printed all double excitations greater than 0.022530
*******************************************************************************
--------------------------
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 0.6885935592 18.7375839052
2 0.8761158278 23.8403244023
3 1.2510011305 34.0414724094
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -106.261497587876477
@@ 2 2 -106.073975319338302
@@ 2 3 -105.699090016615315
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.7376 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1563 %
Double Excitation Contribution : 3.8437 %
||T1||/||T2|| : 5.0016
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 | | 0.973310 |
+-----------------------------------------------------------------------------+
| 6 5 5 5 | 2 2 1 1 | 12 16 | 207 | -0.040834 |
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.087064 |
| 5 5 2 1 | 2 6 1 1 | 8 6 | 434 | -0.048594 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | 0.058204 |
| 5 5 2 1 | 5 6 1 1 | 11 6 | 437 | -0.043703 |
| 2 5 5 1 | 1 6 1 1 | 14 6 | 440 | -0.054458 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9835
Printed all single excitations greater than 0.196119
Printed all double excitations greater than 0.039211
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.8403 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1896 %
Double Excitation Contribution : 3.8104 %
||T1||/||T2|| : 5.0243
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 | | 0.976368 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 5 2 1 | 3 5 | 55 | 0.042217 |
| 1 1 2 1 | 4 4 1 1 | 8 4 | 47 | -0.074937 |
| 6 5 5 5 | 2 2 1 1 | 12 16 | 207 | 0.040779 |
| 6 1 1 5 | 1 4 1 1 | 1 22 | 667 | -0.042348 |
| 6 1 1 5 | 1 4 2 1 | 4 22 | 670 | -0.045577 |
| 5 1 2 5 | 6 3 1 1 | 12 21 | 663 | 0.054004 |
| 8 1 3 5 | 1 3 1 1 | 13 21 | 664 | -0.041960 |
| 2 1 5 5 | 2 3 1 1 | 15 21 | 666 | 0.055931 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9869
Printed all single excitations greater than 0.196153
Printed all double excitations greater than 0.039040
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 34.0415 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4398 %
Double Excitation Contribution : 4.5602 %
||T1||/||T2|| : 4.5748
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 | | 0.969606 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 3 1 2 | 2 8 | 93 | 0.044530 |
| 2 1 1 1 | 2 3 2 2 | 4 8 | 95 | 0.072850 |
| 1 1 2 1 | 4 2 1 2 | 8 7 | 86 | -0.082954 |
| 6 1 5 1 | 3 2 1 2 | 13 7 | 91 | 0.055426 |
| 6 5 5 5 | 1 2 1 1 | 11 16 | 206 | 0.057096 |
| 5 5 2 1 | 1 5 1 2 | 7 11 | 508 | 0.051230 |
| 8 5 3 1 | 1 6 1 1 | 13 6 | 439 | 0.056450 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9831
Printed all single excitations greater than 0.195387
Printed all double excitations greater than 0.042709
*******************************************************************************
--------------------------
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 0.5875073377 15.9868878917
2 0.8494858697 23.1156863800
3 1.2363188719 33.6419478299
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -106.362583809446164
@@ 2 2 -106.100605277473534
@@ 2 3 -105.713772275203098
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.9869 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2480 %
Double Excitation Contribution (+/-): 0.1322 % / 0.6198 %
||T1||/||T2|| : 11.4883
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 1 | 11 | | 0.979596 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 2 6 1 1 | 8 6 | (-) 434 | 0.019829 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | -0.028114 |
| 5 5 2 1 | 5 6 1 1 | 11 6 | (-) 437 | 0.021725 |
| 2 5 5 1 | 1 6 1 1 | 14 6 | (-) 440 | 0.024493 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9807
Printed all single excitations greater than 0.199247
Printed all double excitations greater than 0.017343
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.1157 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9576 %
Double Excitation Contribution (+/-): 0.2113 % / 0.8311 %
||T1||/||T2|| : 9.7432
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 | | 0.986843 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 5 2 1 | 3 5 | (-) 55 | -0.020941 |
| 6 1 1 5 | 1 4 1 1 | 1 22 | (-) 667 | 0.021103 |
| 6 1 1 5 | 1 4 2 1 | 4 22 | (-) 670 | 0.026556 |
| 5 1 2 5 | 6 3 1 1 | 12 21 | (-) 663 | -0.028777 |
| 8 1 3 5 | 1 3 1 1 | 13 21 | (-) 664 | 0.020994 |
| 2 1 5 5 | 2 3 1 1 | 15 21 | (-) 666 | -0.028333 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9887
Printed all single excitations greater than 0.198955
Printed all double excitations greater than 0.020420
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 33.6419 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8270 %
Double Excitation Contribution (+/-): 0.1717 % / 1.0013 %
||T1||/||T2|| : 9.1787
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 | | 0.982140 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 3 1 2 | 2 8 | (-) 93 | -0.022876 |
| 2 1 1 1 | 2 3 2 2 | 4 8 | (-) 95 | -0.039760 |
| 1 1 2 1 | 4 2 1 2 | 8 7 | (-) 86 | 0.032103 |
| 6 1 5 1 | 3 2 1 2 | 13 7 | (-) 91 | -0.026029 |
| 6 5 5 5 | 1 2 1 1 | 11 16 | (-) 206 | 0.033591 |
| 8 5 3 1 | 1 6 1 1 | 13 6 | (-) 439 | 0.022234 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9849
Printed all single excitations greater than 0.198824
Printed all double excitations greater than 0.021661
*******************************************************************************
--------------------------
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 0.6885935592 18.7375839052
2 0.8761158278 23.8403244023
3 1.2510011305 34.0414724094
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -106.261497587876477
@@ 3 2 -106.073975319338302
@@ 3 3 -105.699090016615315
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.7376 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1563 %
Double Excitation Contribution : 3.8437 %
||T1||/||T2|| : 5.0016
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 | | 0.973310 |
+-----------------------------------------------------------------------------+
| 7 5 5 5 | 2 2 1 1 | 12 16 | 207 | -0.040834 |
| 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.058204 |
| 5 5 3 1 | 1 6 1 1 | 8 6 | 434 | -0.043703 |
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | 0.087064 |
| 5 5 3 1 | 4 6 1 1 | 11 6 | 437 | -0.048594 |
| 3 5 5 1 | 1 6 1 1 | 14 6 | 440 | -0.054458 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9835
Printed all single excitations greater than 0.196119
Printed all double excitations greater than 0.039211
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.8403 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1896 %
Double Excitation Contribution : 3.8104 %
||T1||/||T2|| : 5.0243
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 | | 0.976368 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 5 2 1 | 3 5 | 55 | 0.042217 |
| 1 1 3 1 | 3 4 1 1 | 8 4 | 47 | -0.074937 |
| 7 5 5 5 | 2 2 1 1 | 12 16 | 207 | 0.040779 |
| 7 1 1 5 | 1 4 1 1 | 1 22 | 667 | -0.041960 |
| 7 1 1 5 | 1 4 2 1 | 4 22 | 670 | -0.045577 |
| 5 1 3 5 | 5 3 1 1 | 12 21 | 663 | 0.055931 |
| 5 1 3 5 | 6 3 1 1 | 13 21 | 664 | -0.042348 |
| 3 1 5 5 | 2 3 1 1 | 15 21 | 666 | 0.054004 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9869
Printed all single excitations greater than 0.196153
Printed all double excitations greater than 0.039040
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 34.0415 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4398 %
Double Excitation Contribution : 4.5602 %
||T1||/||T2|| : 4.5748
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 | | 0.969606 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 4 1 2 | 2 9 | 106 | -0.082954 |
| 1 1 3 1 | 2 4 1 2 | 7 9 | 111 | 0.044530 |
| 1 1 3 1 | 4 4 1 2 | 9 9 | 113 | 0.055426 |
| 7 1 5 1 | 1 4 1 2 | 11 9 | 115 | 0.072850 |
| 7 5 5 5 | 1 2 1 1 | 11 16 | 206 | 0.057096 |
| 5 5 3 1 | 6 6 1 1 | 13 6 | 439 | 0.056450 |
| 3 5 5 1 | 2 6 1 2 | 15 12 | 531 | 0.051230 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9831
Printed all single excitations greater than 0.195387
Printed all double excitations greater than 0.042709
*******************************************************************************
--------------------------
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 0.5875073377 15.9868878917
2 0.8494858697 23.1156863800
3 1.2363188719 33.6419478299
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -106.362583809446164
@@ 3 2 -106.100605277473534
@@ 3 3 -105.713772275203098
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.9869 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2480 %
Double Excitation Contribution (+/-): 0.1322 % / 0.6198 %
||T1||/||T2|| : 11.4883
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 1 | 11 | | 0.979596 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.028114 |
| 5 5 3 1 | 1 6 1 1 | 8 6 | (-) 434 | 0.021725 |
| 5 5 3 1 | 4 6 1 1 | 11 6 | (-) 437 | 0.019829 |
| 3 5 5 1 | 1 6 1 1 | 14 6 | (-) 440 | 0.024493 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9807
Printed all single excitations greater than 0.199247
Printed all double excitations greater than 0.017343
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.1157 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9576 %
Double Excitation Contribution (+/-): 0.2113 % / 0.8311 %
||T1||/||T2|| : 9.7432
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 | | 0.986843 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 5 2 1 | 3 5 | (-) 55 | -0.020941 |
| 7 1 1 5 | 1 4 1 1 | 1 22 | (-) 667 | 0.020994 |
| 7 1 1 5 | 1 4 2 1 | 4 22 | (-) 670 | 0.026556 |
| 5 1 3 5 | 5 3 1 1 | 12 21 | (-) 663 | -0.028333 |
| 5 1 3 5 | 6 3 1 1 | 13 21 | (-) 664 | 0.021103 |
| 3 1 5 5 | 2 3 1 1 | 15 21 | (-) 666 | -0.028777 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9887
Printed all single excitations greater than 0.198955
Printed all double excitations greater than 0.020420
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 33.6419 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8270 %
Double Excitation Contribution (+/-): 0.1717 % / 1.0013 %
||T1||/||T2|| : 9.1787
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 | | 0.982140 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 4 1 2 | 2 9 | (-) 106 | 0.032103 |
| 1 1 3 1 | 2 4 1 2 | 7 9 | (-) 111 | -0.022876 |
| 1 1 3 1 | 4 4 1 2 | 9 9 | (-) 113 | -0.026029 |
| 7 1 5 1 | 1 4 1 2 | 11 9 | (-) 115 | -0.039760 |
| 7 5 5 5 | 1 2 1 1 | 11 16 | (-) 206 | 0.033591 |
| 5 5 3 1 | 6 6 1 1 | 13 6 | (-) 439 | 0.022234 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9849
Printed all single excitations greater than 0.198824
Printed all double excitations greater than 0.021661
*******************************************************************************
--------------------------
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 1.1612435244 31.5990437024
2 1.1657362916 31.7212981194
3 1.2920828363 35.1593624896
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -105.788847622773432
@@ 4 2 -105.784354855482036
@@ 4 3 -105.658008310824698
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 31.5990 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6688 %
Double Excitation Contribution : 3.3312 %
||T1||/||T2|| : 5.3870
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 | | 0.695216 |
| 3 2 | 1 1 | 3 | | 0.695216 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 3 2 2 | 2 8 | 220 | 0.040515 |
| 3 1 2 1 | 2 3 1 2 | 4 8 | 222 | 0.038625 |
| 4 3 1 3 | 1 2 2 1 | 2 14 | 262 | 0.040515 |
| 8 3 5 3 | 1 1 1 1 | 7 13 | 260 | 0.038625 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9864
Printed all single excitations greater than 0.196641
Printed all double excitations greater than 0.036503
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 31.7213 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5429 %
Double Excitation Contribution : 3.4571 %
||T1||/||T2|| : 5.2845
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 | | -0.694775 |
| 3 2 | 1 1 | 3 | | 0.694775 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.008129 |
| 3 2 1 1 | 2 1 2 1 | 4 1 | 4 | 0.009309 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 14 | 0.008129 |
| 3 2 1 1 | 2 1 2 2 | 4 3 | 30 | 0.010297 |
| 3 2 1 1 | 1 2 1 2 | 1 4 | 40 | -0.009309 |
| 3 2 1 1 | 1 2 2 2 | 3 4 | 42 | -0.010297 |
| 1 2 3 1 | 2 1 1 1 | 7 1 | 7 | -0.022307 |
| 1 2 3 1 | 5 1 1 1 | 10 1 | 10 | 0.022307 |
| 1 2 3 1 | 1 1 1 2 | 6 3 | 32 | -0.015633 |
| 1 2 3 1 | 2 1 1 2 | 7 3 | 33 | -0.008829 |
| 1 2 3 1 | 5 1 1 2 | 10 3 | 36 | 0.008829 |
| 7 2 5 1 | 1 1 1 1 | 11 1 | 11 | 0.025321 |
| 7 2 5 1 | 2 1 1 1 | 12 1 | 12 | -0.018416 |
| 7 2 5 1 | 1 1 1 2 | 11 3 | 37 | 0.036095 |
| 7 2 5 1 | 2 1 1 2 | 12 3 | 38 | -0.016684 |
| 3 1 1 2 | 1 1 1 1 | 1 5 | 53 | -0.022307 |
| 3 1 1 2 | 1 1 2 1 | 3 5 | 55 | -0.008829 |
| 3 1 1 2 | 1 3 2 1 | 3 7 | 81 | 0.015633 |
| 3 1 1 2 | 1 4 1 1 | 1 8 | 92 | -0.022307 |
| 3 1 1 2 | 1 4 2 1 | 3 8 | 94 | -0.008829 |
| 1 1 3 2 | 1 1 1 1 | 6 5 | 58 | 0.014169 |
| 1 1 3 2 | 2 3 1 1 | 7 7 | 85 | 0.014169 |
| 1 1 3 2 | 5 3 1 1 | 10 7 | 88 | -0.014169 |
| 1 1 3 2 | 1 4 1 1 | 6 8 | 97 | 0.014169 |
| 7 1 5 2 | 1 3 1 1 | 11 7 | 89 | -0.028465 |
| 7 1 5 2 | 2 3 1 1 | 12 7 | 90 | 0.008899 |
| 3 6 1 5 | 1 1 1 1 | 1 11 | 131 | -0.025321 |
| 3 6 1 5 | 1 1 2 1 | 3 11 | 133 | -0.036095 |
| 3 6 1 5 | 1 2 1 1 | 1 12 | 144 | 0.018416 |
| 3 6 1 5 | 1 2 2 1 | 3 12 | 146 | 0.016684 |
| 1 6 3 5 | 1 1 1 1 | 6 11 | 136 | 0.028465 |
| 1 6 3 5 | 1 2 1 1 | 6 12 | 149 | -0.008899 |
| 4 1 1 1 | 1 2 1 2 | 1 7 | 212 | -0.014278 |
| 4 1 1 1 | 1 3 2 2 | 2 8 | 220 | 0.035367 |
| 4 1 1 1 | 1 4 1 2 | 1 9 | 226 | -0.009131 |
| 4 1 1 1 | 1 4 2 2 | 2 9 | 227 | -0.010630 |
| 3 1 2 1 | 2 2 1 1 | 4 2 | 180 | -0.014278 |
| 3 1 2 1 | 1 5 1 1 | 3 5 | 200 | -0.008416 |
| 3 1 2 1 | 2 2 1 2 | 4 7 | 215 | -0.032273 |
| 3 1 2 1 | 1 3 1 2 | 3 8 | 221 | -0.008063 |
| 3 1 2 1 | 2 3 1 2 | 4 8 | 222 | 0.035367 |
| 2 1 3 1 | 2 2 1 1 | 6 2 | 182 | 0.014278 |
| 2 1 3 1 | 1 5 1 1 | 5 5 | 202 | 0.008416 |
| 2 1 3 1 | 1 2 1 2 | 5 7 | 216 | -0.022345 |
| 2 1 3 1 | 2 2 1 2 | 6 7 | 217 | -0.008416 |
| 2 1 3 1 | 2 3 1 2 | 6 8 | 224 | 0.036128 |
| 8 1 5 1 | 1 1 1 2 | 7 6 | 211 | -0.012603 |
| 8 1 5 1 | 1 2 1 2 | 7 7 | 218 | 0.008453 |
| 8 1 5 1 | 1 3 1 2 | 7 8 | 225 | 0.018260 |
| 2 2 3 2 | 1 2 1 1 | 5 12 | 251 | 0.012603 |
| 2 2 3 2 | 2 2 1 1 | 6 12 | 252 | -0.014278 |
| 4 3 1 3 | 1 1 2 1 | 2 13 | 255 | 0.032273 |
| 4 3 1 3 | 1 2 2 1 | 2 14 | 262 | -0.035367 |
| 3 3 2 3 | 1 1 1 1 | 3 13 | 256 | 0.022345 |
| 3 3 2 3 | 2 1 1 1 | 4 13 | 257 | -0.008416 |
| 3 3 2 3 | 1 2 1 1 | 3 14 | 263 | 0.008063 |
| 3 3 2 3 | 2 2 1 1 | 4 14 | 264 | -0.036128 |
| 2 3 3 3 | 1 1 1 1 | 5 13 | 258 | -0.008453 |
| 2 3 3 3 | 1 2 1 1 | 5 14 | 265 | -0.018260 |
| 2 3 3 3 | 2 2 1 1 | 6 14 | 266 | 0.009131 |
| 8 3 5 3 | 1 1 1 1 | 7 13 | 260 | -0.035367 |
| 8 3 5 3 | 1 2 1 1 | 7 14 | 267 | -0.010630 |
| 2 5 3 5 | 1 5 1 1 | 5 19 | 300 | -0.010630 |
| 8 5 5 5 | 1 5 1 1 | 7 19 | 302 | 0.010630 |
| 8 6 2 1 | 1 1 1 2 | 7 4 | 361 | -0.008615 |
| 5 6 3 1 | 1 1 1 2 | 8 4 | 362 | -0.010526 |
| 3 6 5 1 | 1 1 1 1 | 14 1 | 323 | -0.010661 |
| 3 6 5 1 | 1 2 1 1 | 14 2 | 338 | 0.009684 |
| 3 6 5 1 | 1 1 1 2 | 14 4 | 368 | -0.036004 |
| 3 6 5 1 | 1 2 1 2 | 14 5 | 383 | 0.018907 |
| 7 5 1 2 | 1 2 2 1 | 4 8 | 418 | 0.008615 |
| 7 5 1 2 | 1 3 2 1 | 4 9 | 433 | 0.010526 |
| 3 5 5 2 | 1 1 1 1 | 14 7 | 413 | -0.008513 |
| 3 5 5 2 | 1 2 1 1 | 14 8 | 428 | -0.013625 |
| 3 5 5 2 | 1 5 1 1 | 14 11 | 473 | -0.008513 |
| 7 2 1 5 | 1 1 1 1 | 1 14 | 505 | 0.010661 |
| 7 2 1 5 | 2 1 1 1 | 2 14 | 506 | -0.009684 |
| 7 2 1 5 | 1 1 2 1 | 4 14 | 508 | 0.036004 |
| 7 2 1 5 | 2 1 2 1 | 5 14 | 509 | -0.018907 |
| 8 2 2 5 | 1 1 1 1 | 7 14 | 511 | 0.013625 |
| 5 2 3 5 | 3 1 1 1 | 10 14 | 514 | -0.008513 |
| 5 2 3 5 | 6 1 1 1 | 13 14 | 517 | 0.008513 |
| 3 2 5 5 | 2 1 1 1 | 15 14 | 519 | 0.013621 |
| 3 2 5 5 | 1 2 1 1 | 14 15 | 533 | -0.013621 |
| 8 5 1 1 | 1 2 2 2 | 2 8 | 599 | 0.014264 |
| 8 5 1 1 | 1 4 1 2 | 1 10 | 616 | 0.011347 |
| 8 5 1 1 | 1 4 2 2 | 2 10 | 617 | -0.013003 |
| 7 5 2 1 | 2 4 1 2 | 4 10 | 619 | 0.013905 |
| 7 5 2 1 | 3 4 1 2 | 5 10 | 620 | -0.013003 |
| 6 5 3 1 | 3 6 1 1 | 8 6 | 587 | -0.009420 |
| 4 5 5 1 | 1 6 1 1 | 9 6 | 588 | -0.007542 |
| 7 6 2 2 | 3 2 1 1 | 5 14 | 656 | 0.009420 |
| 6 6 3 2 | 1 2 1 1 | 6 14 | 657 | 0.007542 |
| 6 6 3 2 | 3 3 1 1 | 8 15 | 668 | -0.014264 |
| 8 7 1 3 | 1 3 1 1 | 1 18 | 688 | -0.011347 |
| 8 7 1 3 | 1 3 2 1 | 2 18 | 689 | 0.013003 |
| 6 7 3 3 | 2 2 1 1 | 7 17 | 685 | -0.013905 |
| 6 7 3 3 | 3 2 1 1 | 8 17 | 686 | 0.013003 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9986
Printed all single excitations greater than 0.196512
Printed all double excitations greater than 0.007437
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 35.1594 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.5811 %
Double Excitation Contribution : 99.4189 %
||T1||/||T2|| : 0.0765
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 | | -0.061944 |
| 8 5 | 1 1 | 7 | | 0.043950 |
+-----------------------------------------------------------------------------+
| 7 6 5 5 | 1 1 1 1 | 11 11 | 141 | -0.722266 |
| 7 6 1 1 | 1 1 2 2 | 4 4 | 358 | 0.621340 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9558
Printed all single excitations greater than 0.015246
Printed all double excitations greater than 0.199418
*******************************************************************************
--------------------------
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 1.1412305379 31.0544626401
2 1.1675461305 31.7705463398
3 1.2645899902 34.4112440900
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -105.808860609180471
@@ 4 2 -105.782545016629214
@@ 4 3 -105.685501156974112
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 31.0545 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0688 %
Double Excitation Contribution (+/-): 0.1656 % / 0.7656 %
||T1||/||T2|| : 10.3142
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 | | 0.703719 |
| 3 2 | 1 1 | 3 | | 0.703719 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.004046 |
| 3 2 1 1 | 2 1 2 1 | 4 1 | (-) 4 | -0.004690 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 14 | -0.004046 |
| 3 2 1 1 | 2 1 2 2 | 4 3 | (-) 30 | -0.004932 |
| 3 2 1 1 | 1 2 1 2 | 1 4 | (-) 40 | 0.004690 |
| 3 2 1 1 | 1 2 2 2 | 3 4 | (-) 42 | 0.004932 |
| 4 2 2 1 | 1 1 1 2 | 5 3 | (-) 31 | 0.004392 |
| 1 2 3 1 | 2 1 1 1 | 7 1 | (-) 7 | 0.008975 |
| 1 2 3 1 | 5 1 1 1 | 10 1 | (+) 10 | 0.006039 |
| 1 2 3 1 | 5 1 1 1 | 10 1 | (-) 10 | -0.011508 |
| 1 2 3 1 | 1 1 1 2 | 6 3 | (-) 32 | -0.007151 |
| 1 2 3 1 | 5 1 1 2 | 10 3 | (-) 36 | -0.004630 |
| 7 2 5 1 | 1 1 1 1 | 11 1 | (+) 11 | 0.006941 |
| 7 2 5 1 | 1 1 1 1 | 11 1 | (-) 11 | -0.011835 |
| 7 2 5 1 | 2 1 1 1 | 12 1 | (+) 12 | -0.004614 |
| 7 2 5 1 | 2 1 1 1 | 12 1 | (-) 12 | 0.008949 |
| 7 2 5 1 | 1 1 1 2 | 11 3 | (-) 37 | -0.016050 |
| 7 2 5 1 | 2 1 1 2 | 12 3 | (-) 38 | 0.007744 |
| 3 1 1 2 | 1 1 1 1 | 1 5 | (+) 53 | 0.006039 |
| 3 1 1 2 | 1 1 1 1 | 1 5 | (-) 53 | 0.011508 |
| 3 1 1 2 | 1 1 2 1 | 3 5 | (-) 55 | 0.004630 |
| 3 1 1 2 | 1 2 2 1 | 3 6 | (-) 68 | -0.004392 |
| 3 1 1 2 | 1 3 2 1 | 3 7 | (-) 81 | 0.007151 |
| 3 1 1 2 | 1 4 1 1 | 1 8 | (-) 92 | 0.008975 |
| 1 1 3 2 | 1 1 1 1 | 6 5 | (-) 58 | 0.004114 |
| 1 1 3 2 | 2 3 1 1 | 7 7 | (-) 85 | 0.006909 |
| 1 1 3 2 | 5 3 1 1 | 10 7 | (-) 88 | -0.004114 |
| 1 1 3 2 | 1 4 1 1 | 6 8 | (+) 97 | 0.008452 |
| 1 1 3 2 | 1 4 1 1 | 6 8 | (-) 97 | 0.006909 |
| 7 1 5 2 | 1 2 1 1 | 11 6 | (+) 76 | -0.005164 |
| 7 1 5 2 | 1 3 1 1 | 11 7 | (+) 89 | 0.010917 |
| 7 1 5 2 | 1 3 1 1 | 11 7 | (-) 89 | -0.014066 |
| 7 1 5 2 | 2 3 1 1 | 12 7 | (-) 90 | 0.003995 |
| 3 6 1 5 | 1 1 1 1 | 1 11 | (+) 131 | 0.006941 |
| 3 6 1 5 | 1 1 1 1 | 1 11 | (-) 131 | 0.011835 |
| 3 6 1 5 | 1 1 2 1 | 3 11 | (-) 133 | 0.016050 |
| 3 6 1 5 | 1 2 1 1 | 1 12 | (+) 144 | -0.004614 |
| 3 6 1 5 | 1 2 1 1 | 1 12 | (-) 144 | -0.008949 |
| 3 6 1 5 | 1 2 2 1 | 3 12 | (-) 146 | -0.007744 |
| 4 6 2 5 | 1 1 1 1 | 5 11 | (+) 135 | -0.005164 |
| 1 6 3 5 | 1 1 1 1 | 6 11 | (+) 136 | 0.010917 |
| 1 6 3 5 | 1 1 1 1 | 6 11 | (-) 136 | 0.014066 |
| 1 6 3 5 | 1 2 1 1 | 6 12 | (-) 149 | -0.003995 |
| 4 1 1 1 | 1 2 1 2 | 1 7 | (+) 212 | 0.004135 |
| 4 1 1 1 | 1 2 1 2 | 1 7 | (-) 212 | 0.007324 |
| 4 1 1 1 | 1 2 2 2 | 2 7 | (+) 213 | -0.004719 |
| 4 1 1 1 | 1 3 2 2 | 2 8 | (-) 220 | -0.016079 |
| 4 1 1 1 | 1 4 1 2 | 1 9 | (-) 226 | 0.004523 |
| 4 1 1 1 | 1 4 2 2 | 2 9 | (-) 227 | 0.005306 |
| 3 1 2 1 | 2 2 1 2 | 4 7 | (+) 215 | -0.012949 |
| 3 1 2 1 | 2 2 1 2 | 4 7 | (-) 215 | 0.016566 |
| 3 1 2 1 | 1 3 1 2 | 3 8 | (-) 221 | 0.004493 |
| 3 1 2 1 | 2 3 1 2 | 4 8 | (-) 222 | -0.014587 |
| 2 1 3 1 | 2 1 1 2 | 6 6 | (+) 210 | 0.004741 |
| 2 1 3 1 | 1 2 1 2 | 5 7 | (-) 216 | 0.011716 |
| 2 1 3 1 | 2 2 1 2 | 6 7 | (-) 217 | 0.004225 |
| 2 1 3 1 | 2 3 1 2 | 6 8 | (+) 224 | 0.011562 |
| 2 1 3 1 | 2 3 1 2 | 6 8 | (-) 224 | -0.018512 |
| 8 1 5 1 | 1 1 1 2 | 7 6 | (-) 211 | 0.006853 |
| 8 1 5 1 | 1 2 1 2 | 7 7 | (-) 218 | -0.004285 |
| 8 1 5 1 | 1 3 1 2 | 7 8 | (+) 225 | 0.005901 |
| 8 1 5 1 | 1 3 1 2 | 7 8 | (-) 225 | -0.009542 |
| 3 2 2 2 | 2 2 1 1 | 4 12 | (+) 250 | 0.004741 |
| 2 2 3 2 | 1 2 1 1 | 5 12 | (-) 251 | 0.006853 |
| 2 2 3 2 | 2 2 1 1 | 6 12 | (+) 252 | -0.004135 |
| 2 2 3 2 | 2 2 1 1 | 6 12 | (-) 252 | -0.007324 |
| 8 2 5 2 | 1 2 1 1 | 7 12 | (+) 253 | -0.004719 |
| 4 3 1 3 | 1 1 2 1 | 2 13 | (+) 255 | -0.012949 |
| 4 3 1 3 | 1 1 2 1 | 2 13 | (-) 255 | 0.016566 |
| 4 3 1 3 | 1 2 2 1 | 2 14 | (-) 262 | -0.016079 |
| 3 3 2 3 | 1 1 1 1 | 3 13 | (-) 256 | 0.011716 |
| 3 3 2 3 | 2 1 1 1 | 4 13 | (-) 257 | -0.004225 |
| 3 3 2 3 | 1 2 1 1 | 3 14 | (-) 263 | 0.004493 |
| 3 3 2 3 | 2 2 1 1 | 4 14 | (+) 264 | 0.011562 |
| 3 3 2 3 | 2 2 1 1 | 4 14 | (-) 264 | -0.018512 |
| 2 3 3 3 | 1 1 1 1 | 5 13 | (-) 258 | -0.004285 |
| 2 3 3 3 | 1 2 1 1 | 5 14 | (+) 265 | 0.005901 |
| 2 3 3 3 | 1 2 1 1 | 5 14 | (-) 265 | -0.009542 |
| 2 3 3 3 | 2 2 1 1 | 6 14 | (-) 266 | 0.004523 |
| 8 3 5 3 | 1 1 1 1 | 7 13 | (-) 260 | -0.014587 |
| 8 3 5 3 | 1 2 1 1 | 7 14 | (-) 267 | -0.005306 |
| 8 6 2 1 | 1 1 1 2 | 7 4 | (-) 361 | -0.004759 |
| 5 6 3 1 | 1 1 1 2 | 8 4 | (-) 362 | -0.005319 |
| 3 6 5 1 | 1 1 1 1 | 14 1 | (-) 323 | 0.005174 |
| 3 6 5 1 | 1 2 1 1 | 14 2 | (-) 338 | -0.004608 |
| 3 6 5 1 | 1 1 1 2 | 14 4 | (-) 368 | 0.017229 |
| 3 6 5 1 | 1 2 1 2 | 14 5 | (-) 383 | -0.009061 |
| 7 5 1 2 | 1 2 2 1 | 4 8 | (-) 418 | 0.004759 |
| 7 5 1 2 | 1 3 2 1 | 4 9 | (-) 433 | 0.005319 |
| 3 5 5 2 | 1 1 1 1 | 14 7 | (-) 413 | 0.004326 |
| 3 5 5 2 | 1 2 1 1 | 14 8 | (-) 428 | 0.004017 |
| 3 5 5 2 | 1 4 1 1 | 14 10 | (-) 458 | -0.004012 |
| 7 2 1 5 | 1 1 1 1 | 1 14 | (-) 505 | -0.005174 |
| 7 2 1 5 | 2 1 1 1 | 2 14 | (-) 506 | 0.004608 |
| 7 2 1 5 | 1 1 2 1 | 4 14 | (-) 508 | -0.017229 |
| 7 2 1 5 | 2 1 2 1 | 5 14 | (-) 509 | 0.009061 |
| 8 2 2 5 | 1 1 1 1 | 7 14 | (-) 511 | -0.004017 |
| 5 2 3 5 | 2 1 1 1 | 9 14 | (-) 513 | 0.004012 |
| 5 2 3 5 | 6 1 1 1 | 13 14 | (-) 517 | -0.004326 |
| 3 2 5 5 | 2 1 1 1 | 15 14 | (-) 519 | -0.006550 |
| 3 2 5 5 | 1 2 1 1 | 14 15 | (-) 533 | 0.006550 |
| 8 5 1 1 | 1 2 2 2 | 2 8 | (-) 599 | -0.007666 |
| 8 5 1 1 | 1 4 1 2 | 1 10 | (-) 616 | -0.005064 |
| 8 5 1 1 | 1 4 2 2 | 2 10 | (-) 617 | 0.004461 |
| 7 5 2 1 | 1 2 1 2 | 3 8 | (-) 600 | -0.003894 |
| 7 5 2 1 | 2 4 1 2 | 4 10 | (-) 619 | -0.007353 |
| 7 5 2 1 | 3 4 1 2 | 5 10 | (-) 620 | 0.006588 |
| 6 5 3 1 | 3 6 1 1 | 8 6 | (-) 587 | 0.005154 |
| 4 5 5 1 | 1 6 1 1 | 9 6 | (-) 588 | 0.004026 |
| 4 5 5 1 | 1 1 1 2 | 9 7 | (+) 597 | -0.005841 |
| 7 6 2 2 | 3 2 1 1 | 5 14 | (-) 656 | 0.005154 |
| 6 6 3 2 | 1 2 1 1 | 6 14 | (-) 657 | 0.004026 |
| 6 6 3 2 | 3 3 1 1 | 8 15 | (-) 668 | -0.007666 |
| 4 6 5 2 | 1 3 1 1 | 9 15 | (-) 669 | -0.003894 |
| 8 7 1 3 | 1 3 1 1 | 1 18 | (-) 688 | -0.005064 |
| 8 7 1 3 | 1 3 2 1 | 2 18 | (-) 689 | 0.004461 |
| 6 7 3 3 | 2 2 1 1 | 7 17 | (+) 685 | 0.005841 |
| 6 7 3 3 | 2 2 1 1 | 7 17 | (-) 685 | -0.007353 |
| 6 7 3 3 | 3 2 1 1 | 8 17 | (-) 686 | 0.006588 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9995
Printed all single excitations greater than 0.199067
Printed all double excitations greater than 0.003860
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 31.7705 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9622 %
Double Excitation Contribution (+/-): 0.1734 % / 0.8644 %
||T1||/||T2|| : 9.7652
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 | | -0.703426 |
| 3 2 | 1 1 | 3 | | 0.703426 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.009209 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.004181 |
| 3 2 1 1 | 1 1 2 1 | 3 1 | (-) 3 | 0.007048 |
| 3 2 1 1 | 2 1 2 1 | 4 1 | (-) 4 | -0.004815 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 14 | 0.004181 |
| 3 2 1 1 | 1 1 1 2 | 1 3 | (+) 27 | 0.007994 |
| 3 2 1 1 | 1 1 1 2 | 1 3 | (-) 27 | 0.007048 |
| 3 2 1 1 | 1 1 2 2 | 3 3 | (-) 29 | 0.004976 |
| 3 2 1 1 | 2 1 2 2 | 4 3 | (-) 30 | -0.005142 |
| 3 2 1 1 | 1 2 1 2 | 1 4 | (-) 40 | -0.004815 |
| 3 2 1 1 | 1 2 2 2 | 3 4 | (-) 42 | -0.005142 |
| 4 2 2 1 | 1 1 1 2 | 5 3 | (-) 31 | 0.004631 |
| 1 2 3 1 | 2 1 1 1 | 7 1 | (-) 7 | 0.009286 |
| 1 2 3 1 | 5 1 1 1 | 10 1 | (+) 10 | 0.004261 |
| 1 2 3 1 | 5 1 1 1 | 10 1 | (-) 10 | -0.009286 |
| 1 2 3 1 | 1 1 1 2 | 6 3 | (-) 32 | -0.007665 |
| 7 2 5 1 | 1 1 1 1 | 11 1 | (+) 11 | 0.008110 |
| 7 2 5 1 | 1 1 1 1 | 11 1 | (-) 11 | -0.013294 |
| 7 2 5 1 | 2 1 1 1 | 12 1 | (+) 12 | -0.004595 |
| 7 2 5 1 | 2 1 1 1 | 12 1 | (-) 12 | 0.009308 |
| 7 2 5 1 | 1 1 1 2 | 11 3 | (-) 37 | -0.017458 |
| 7 2 5 1 | 2 1 1 2 | 12 3 | (-) 38 | 0.007902 |
| 3 1 1 2 | 1 1 1 1 | 1 5 | (+) 53 | -0.004261 |
| 3 1 1 2 | 1 1 1 1 | 1 5 | (-) 53 | -0.009286 |
| 3 1 1 2 | 1 2 2 1 | 3 6 | (-) 68 | 0.004631 |
| 3 1 1 2 | 1 3 2 1 | 3 7 | (-) 81 | -0.007665 |
| 3 1 1 2 | 1 4 1 1 | 1 8 | (-) 92 | -0.009286 |
| 4 1 2 2 | 1 3 1 1 | 5 7 | (+) 83 | 0.004278 |
| 1 1 3 2 | 1 1 1 1 | 6 5 | (-) 58 | 0.004837 |
| 1 1 3 2 | 1 3 1 1 | 6 7 | (-) 84 | 0.005579 |
| 1 1 3 2 | 2 3 1 1 | 7 7 | (-) 85 | -0.004837 |
| 1 1 3 2 | 5 3 1 1 | 10 7 | (-) 88 | 0.004837 |
| 1 1 3 2 | 1 4 1 1 | 6 8 | (-) 97 | 0.004837 |
| 1 1 3 2 | 1 5 1 1 | 6 9 | (+) 110 | 0.004211 |
| 7 1 5 2 | 1 2 1 1 | 11 6 | (+) 76 | 0.005316 |
| 7 1 5 2 | 1 3 1 1 | 11 7 | (+) 89 | -0.012219 |
| 7 1 5 2 | 1 3 1 1 | 11 7 | (-) 89 | 0.015343 |
| 7 1 5 2 | 2 3 1 1 | 12 7 | (-) 90 | -0.004438 |
| 3 6 1 5 | 1 1 1 1 | 1 11 | (+) 131 | -0.008110 |
| 3 6 1 5 | 1 1 1 1 | 1 11 | (-) 131 | -0.013294 |
| 3 6 1 5 | 1 1 2 1 | 3 11 | (-) 133 | -0.017458 |
| 3 6 1 5 | 1 2 1 1 | 1 12 | (+) 144 | 0.004595 |
| 3 6 1 5 | 1 2 1 1 | 1 12 | (-) 144 | 0.009308 |
| 3 6 1 5 | 1 2 2 1 | 3 12 | (-) 146 | 0.007902 |
| 4 6 2 5 | 1 1 1 1 | 5 11 | (+) 135 | -0.005316 |
| 1 6 3 5 | 1 1 1 1 | 6 11 | (+) 136 | 0.012219 |
| 1 6 3 5 | 1 1 1 1 | 6 11 | (-) 136 | 0.015343 |
| 1 6 3 5 | 1 2 1 1 | 6 12 | (-) 149 | -0.004438 |
| 4 1 1 1 | 1 2 1 2 | 1 7 | (+) 212 | 0.004261 |
| 4 1 1 1 | 1 2 1 2 | 1 7 | (-) 212 | 0.007345 |
| 4 1 1 1 | 1 2 2 2 | 2 7 | (+) 213 | -0.004768 |
| 4 1 1 1 | 1 3 2 2 | 2 8 | (-) 220 | -0.018613 |
| 4 1 1 1 | 1 4 1 2 | 1 9 | (-) 226 | 0.004616 |
| 4 1 1 1 | 1 4 2 2 | 2 9 | (-) 227 | 0.005408 |
| 3 1 2 1 | 2 2 1 1 | 4 2 | (-) 180 | -0.007345 |
| 3 1 2 1 | 1 5 1 1 | 3 5 | (-) 200 | -0.004294 |
| 3 1 2 1 | 2 2 1 2 | 4 7 | (+) 215 | -0.012607 |
| 3 1 2 1 | 2 2 1 2 | 4 7 | (-) 215 | 0.016427 |
| 3 1 2 1 | 1 3 1 2 | 3 8 | (-) 221 | 0.004527 |
| 3 1 2 1 | 2 3 1 2 | 4 8 | (-) 222 | -0.016132 |
| 2 1 3 1 | 2 2 1 1 | 6 2 | (-) 182 | 0.007345 |
| 2 1 3 1 | 1 5 1 1 | 5 5 | (-) 202 | 0.004294 |
| 2 1 3 1 | 2 1 1 2 | 6 6 | (+) 210 | 0.004868 |
| 2 1 3 1 | 1 2 1 2 | 5 7 | (-) 216 | 0.011552 |
| 2 1 3 1 | 2 2 1 2 | 6 7 | (-) 217 | 0.004294 |
| 2 1 3 1 | 2 3 1 2 | 6 8 | (+) 224 | 0.011182 |
| 2 1 3 1 | 2 3 1 2 | 6 8 | (-) 224 | -0.018475 |
| 8 1 5 1 | 1 1 1 2 | 7 6 | (-) 211 | 0.007299 |
| 8 1 5 1 | 1 2 1 2 | 7 7 | (-) 218 | -0.004304 |
| 8 1 5 1 | 1 3 1 2 | 7 8 | (+) 225 | 0.005707 |
| 8 1 5 1 | 1 3 1 2 | 7 8 | (-) 225 | -0.009431 |
| 3 2 2 2 | 2 2 1 1 | 4 12 | (+) 250 | -0.004868 |
| 2 2 3 2 | 1 2 1 1 | 5 12 | (-) 251 | -0.007299 |
| 2 2 3 2 | 2 2 1 1 | 6 12 | (+) 252 | 0.004261 |
| 2 2 3 2 | 2 2 1 1 | 6 12 | (-) 252 | 0.007345 |
| 8 2 5 2 | 1 2 1 1 | 7 12 | (+) 253 | 0.004768 |
| 4 3 1 3 | 1 1 2 1 | 2 13 | (+) 255 | 0.012607 |
| 4 3 1 3 | 1 1 2 1 | 2 13 | (-) 255 | -0.016427 |
| 4 3 1 3 | 1 2 2 1 | 2 14 | (-) 262 | 0.018613 |
| 3 3 2 3 | 1 1 1 1 | 3 13 | (-) 256 | -0.011552 |
| 3 3 2 3 | 2 1 1 1 | 4 13 | (-) 257 | 0.004294 |
| 3 3 2 3 | 1 2 1 1 | 3 14 | (-) 263 | -0.004527 |
| 3 3 2 3 | 2 2 1 1 | 4 14 | (+) 264 | -0.011182 |
| 3 3 2 3 | 2 2 1 1 | 4 14 | (-) 264 | 0.018475 |
| 2 3 3 3 | 1 1 1 1 | 5 13 | (-) 258 | 0.004304 |
| 2 3 3 3 | 1 2 1 1 | 5 14 | (+) 265 | -0.005707 |
| 2 3 3 3 | 1 2 1 1 | 5 14 | (-) 265 | 0.009431 |
| 2 3 3 3 | 2 2 1 1 | 6 14 | (-) 266 | -0.004616 |
| 8 3 5 3 | 1 1 1 1 | 7 13 | (-) 260 | 0.016132 |
| 8 3 5 3 | 1 2 1 1 | 7 14 | (-) 267 | 0.005408 |
| 2 5 3 5 | 1 5 1 1 | 5 19 | (-) 300 | -0.005408 |
| 8 5 5 5 | 1 5 1 1 | 7 19 | (-) 302 | 0.005408 |
| 8 6 2 1 | 1 1 1 2 | 7 4 | (-) 361 | -0.004933 |
| 5 6 3 1 | 1 1 1 2 | 8 4 | (-) 362 | -0.005565 |
| 3 6 5 1 | 1 1 1 1 | 14 1 | (-) 323 | -0.005011 |
| 3 6 5 1 | 1 2 1 1 | 14 2 | (-) 338 | 0.004194 |
| 3 6 5 1 | 1 1 1 2 | 14 4 | (-) 368 | -0.017739 |
| 3 6 5 1 | 1 2 1 2 | 14 5 | (-) 383 | 0.009120 |
| 7 5 1 2 | 1 2 2 1 | 4 8 | (-) 418 | -0.004933 |
| 7 5 1 2 | 1 3 2 1 | 4 9 | (-) 433 | -0.005565 |
| 3 5 5 2 | 1 2 1 1 | 14 8 | (-) 428 | -0.004107 |
| 3 5 5 2 | 1 4 1 1 | 14 10 | (-) 458 | 0.004092 |
| 7 2 1 5 | 1 1 1 1 | 1 14 | (-) 505 | -0.005011 |
| 7 2 1 5 | 2 1 1 1 | 2 14 | (-) 506 | 0.004194 |
| 7 2 1 5 | 1 1 2 1 | 4 14 | (-) 508 | -0.017739 |
| 7 2 1 5 | 2 1 2 1 | 5 14 | (-) 509 | 0.009120 |
| 8 2 2 5 | 1 1 1 1 | 7 14 | (-) 511 | -0.004107 |
| 5 2 3 5 | 2 1 1 1 | 9 14 | (-) 513 | 0.004092 |
| 3 2 5 5 | 2 1 1 1 | 15 14 | (-) 519 | -0.006835 |
| 3 2 5 5 | 1 2 1 1 | 14 15 | (-) 533 | -0.006835 |
| 8 5 1 1 | 1 2 2 2 | 2 8 | (-) 599 | -0.007722 |
| 8 5 1 1 | 1 4 1 2 | 1 10 | (-) 616 | -0.004753 |
| 8 5 1 1 | 1 4 2 2 | 2 10 | (-) 617 | 0.004600 |
| 7 5 2 1 | 2 4 1 2 | 4 10 | (-) 619 | -0.007945 |
| 7 5 2 1 | 3 4 1 2 | 5 10 | (-) 620 | 0.008515 |
| 6 5 3 1 | 3 6 1 1 | 8 6 | (-) 587 | 0.004911 |
| 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | -0.004516 |
| 4 5 5 1 | 1 1 1 2 | 9 7 | (+) 597 | -0.006815 |
| 8 6 1 2 | 1 1 1 1 | 1 13 | (-) 643 | 0.004126 |
| 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | 0.004516 |
| 7 6 2 2 | 3 2 1 1 | 5 14 | (-) 656 | -0.004911 |
| 6 6 3 2 | 3 3 1 1 | 8 15 | (-) 668 | 0.007722 |
| 8 7 1 3 | 1 3 1 1 | 1 18 | (-) 688 | 0.004753 |
| 8 7 1 3 | 1 3 2 1 | 2 18 | (-) 689 | -0.004600 |
| 6 7 3 3 | 2 2 1 1 | 7 17 | (+) 685 | -0.006815 |
| 6 7 3 3 | 2 2 1 1 | 7 17 | (-) 685 | 0.007945 |
| 6 7 3 3 | 3 2 1 1 | 8 17 | (-) 686 | -0.008515 |
| 7 1 2 5 | 2 2 1 1 | 4 20 | (-) 709 | -0.004126 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9996
Printed all single excitations greater than 0.198960
Printed all double excitations greater than 0.004075
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 34.4112 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0045 %
Double Excitation Contribution (+/-): 1.4562 % / 98.5393 %
||T1||/||T2|| : 0.0067
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 | | 0.004365 |
| 2 3 | 2 1 | 6 | | 0.001839 |
| 3 2 | 1 1 | 3 | | -0.004365 |
| 3 2 | 2 1 | 4 | | -0.001839 |
+-----------------------------------------------------------------------------+
| 7 6 5 5 | 1 1 1 1 | 11 11 | (-) 141 | 0.714083 |
| 7 6 1 1 | 1 1 2 2 | 4 4 | (-) 358 | -0.618552 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9448
Printed all single excitations greater than 0.001340
Printed all double excitations greater than 0.199996
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 936
Converging for 3 roots.
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 5
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8544130419 23.2497615578
2 0.9484112230 25.8075821790
3 0.9484357630 25.8082499463
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -106.095678105200776
@@ 5 2 -106.001679924092187
@@ 5 3 -106.001655384091947
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.2498 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8734 %
Double Excitation Contribution : 4.1266 %
||T1||/||T2|| : 4.8201
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 | | -0.422107 |
| 5 1 | 1 2 | 7 | | 0.871189 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 5 1 2 2 | 11 6 | 126 | -0.082404 |
| 1 1 5 1 | 2 1 1 2 | 20 6 | 135 | 0.092934 |
| 5 5 1 5 | 1 3 2 1 | 7 17 | 375 | -0.040725 |
| 5 5 1 5 | 4 4 1 1 | 4 18 | 395 | -0.046068 |
| 1 5 5 5 | 3 2 1 1 | 21 16 | 366 | 0.045466 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9790
Printed all single excitations greater than 0.195830
Printed all double excitations greater than 0.040628
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.8076 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4508 %
Double Excitation Contribution : 4.5492 %
||T1||/||T2|| : 4.5806
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 | | 0.883281 |
| 5 1 | 1 2 | 7 | | 0.392237 |
+-----------------------------------------------------------------------------+
| 6 2 2 2 | 1 2 1 1 | 13 12 | 266 | -0.043714 |
| 7 2 3 2 | 1 1 1 1 | 16 11 | 246 | 0.063603 |
| 5 3 1 3 | 1 2 2 1 | 7 14 | 306 | 0.063603 |
| 5 5 1 5 | 4 1 1 1 | 4 15 | 326 | -0.043714 |
| 5 5 1 5 | 1 3 2 1 | 7 17 | 375 | 0.088460 |
| 7 5 3 5 | 3 3 1 1 | 18 17 | 386 | -0.051964 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9780
Printed all single excitations greater than 0.195398
Printed all double excitations greater than 0.042658
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.8082 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4757 %
Double Excitation Contribution : 3.5243 %
||T1||/||T2|| : 5.2321
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 | | 0.686460 |
| 7 3 | 1 1 | 16 | | -0.686461 |
+-----------------------------------------------------------------------------+
| 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | 0.066609 |
| 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | -0.066609 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9754
Printed all single excitations greater than 0.196444
Printed all double excitations greater than 0.037546
*******************************************************************************
--------------------------
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 0.7769021724 21.1405835059
2 0.8795239752 23.9330648101
3 0.9157993322 24.9201674876
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -106.173188974753742
@@ 5 2 -106.070567171958899
@@ 5 3 -106.034291814927116
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.1406 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4441 %
Double Excitation Contribution (+/-): 0.1028 % / 0.4530 %
||T1||/||T2|| : 13.3751
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 | | -0.564087 |
| 5 1 | 1 2 | 7 | | 0.782644 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 6 1 2 2 | 12 6 | (-) 127 | 0.016796 |
| 6 1 1 2 | 3 2 2 1 | 6 6 | (+) 541 | -0.015048 |
| 7 1 1 3 | 1 2 2 1 | 4 7 | (+) 749 | -0.015048 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9651
Printed all single excitations greater than 0.199443
Printed all double excitations greater than 0.014912
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.9331 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3443 %
Double Excitation Contribution (+/-): 0.1649 % / 0.4909 %
||T1||/||T2|| : 12.3086
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 | | 0.678790 |
| 7 3 | 1 1 | 16 | | 0.678790 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 5 1 2 1 | 11 11 | (+) 241 | 0.004481 |
| 5 2 1 2 | 6 1 2 1 | 12 11 | (+) 242 | -0.003260 |
| 5 2 1 2 | 6 1 2 1 | 12 11 | (-) 242 | 0.004324 |
| 5 2 1 2 | 2 2 1 1 | 2 12 | (-) 255 | -0.014562 |
| 5 2 1 2 | 3 2 1 1 | 3 12 | (-) 256 | -0.006319 |
| 5 2 1 2 | 4 2 1 1 | 4 12 | (-) 257 | 0.005261 |
| 6 2 2 2 | 1 1 1 1 | 13 11 | (+) 243 | 0.005289 |
| 6 2 2 2 | 2 1 1 1 | 14 11 | (+) 244 | -0.003942 |
| 6 2 2 2 | 1 2 1 1 | 13 12 | (+) 266 | -0.003988 |
| 6 2 2 2 | 1 2 1 1 | 13 12 | (-) 266 | 0.003404 |
| 6 2 2 2 | 2 2 1 1 | 14 12 | (-) 267 | 0.007815 |
| 7 2 3 2 | 1 1 1 1 | 16 11 | (+) 246 | -0.009962 |
| 7 2 3 2 | 1 1 1 1 | 16 11 | (-) 246 | 0.015443 |
| 7 2 3 2 | 2 1 1 1 | 17 11 | (+) 247 | -0.004173 |
| 1 2 5 2 | 1 1 1 1 | 19 11 | (+) 249 | 0.004073 |
| 1 2 5 2 | 1 1 1 1 | 19 11 | (-) 249 | -0.005388 |
| 1 2 5 2 | 3 1 1 1 | 21 11 | (-) 251 | -0.013321 |
| 1 2 5 2 | 5 1 1 1 | 23 11 | (-) 253 | -0.010488 |
| 1 2 5 2 | 1 2 1 1 | 19 12 | (-) 272 | 0.003560 |
| 1 2 5 2 | 4 2 1 1 | 22 12 | (-) 275 | -0.004268 |
| 1 2 5 2 | 5 2 1 1 | 23 12 | (-) 276 | -0.004747 |
| 5 3 1 3 | 2 2 1 1 | 2 14 | (+) 301 | 0.004481 |
| 5 3 1 3 | 3 2 1 1 | 3 14 | (+) 302 | -0.003260 |
| 5 3 1 3 | 3 2 1 1 | 3 14 | (-) 302 | 0.004324 |
| 5 3 1 3 | 4 2 1 1 | 4 14 | (+) 303 | -0.005289 |
| 5 3 1 3 | 5 2 1 1 | 5 14 | (+) 304 | -0.003942 |
| 5 3 1 3 | 1 2 2 1 | 7 14 | (+) 306 | -0.009962 |
| 5 3 1 3 | 1 2 2 1 | 7 14 | (-) 306 | 0.015443 |
| 5 3 1 3 | 2 2 2 1 | 8 14 | (+) 307 | -0.004173 |
| 5 3 1 3 | 4 2 2 1 | 10 14 | (+) 309 | 0.004073 |
| 5 3 1 3 | 4 2 2 1 | 10 14 | (-) 309 | -0.005388 |
| 5 3 1 3 | 6 2 2 1 | 12 14 | (+) 311 | 0.011328 |
| 5 3 1 3 | 6 2 2 1 | 12 14 | (-) 311 | -0.010488 |
| 6 3 2 3 | 1 2 1 1 | 13 14 | (+) 312 | -0.006508 |
| 6 3 2 3 | 2 2 1 1 | 14 14 | (-) 313 | -0.013321 |
| 7 3 3 3 | 1 2 1 1 | 16 14 | (-) 315 | -0.014562 |
| 7 3 3 3 | 2 2 1 1 | 17 14 | (-) 316 | -0.006319 |
| 7 3 3 3 | 3 2 1 1 | 18 14 | (-) 317 | 0.005261 |
| 5 5 1 5 | 4 1 1 1 | 4 15 | (+) 326 | -0.003988 |
| 5 5 1 5 | 4 1 1 1 | 4 15 | (-) 326 | 0.003404 |
| 5 5 1 5 | 5 1 1 1 | 5 15 | (-) 327 | 0.007815 |
| 5 5 1 5 | 3 1 2 1 | 9 15 | (+) 331 | 0.003582 |
| 5 5 1 5 | 4 1 2 1 | 10 15 | (+) 332 | 0.004601 |
| 5 5 1 5 | 6 1 2 1 | 12 15 | (-) 334 | 0.003560 |
| 5 5 1 5 | 3 3 1 1 | 3 17 | (-) 371 | 0.003395 |
| 5 5 1 5 | 5 3 1 1 | 5 17 | (-) 373 | 0.003395 |
| 5 5 1 5 | 1 4 1 1 | 1 18 | (-) 392 | 0.005079 |
| 5 5 1 5 | 3 4 1 1 | 3 18 | (-) 394 | 0.005079 |
| 6 5 2 5 | 1 1 1 1 | 13 15 | (-) 335 | -0.004268 |
| 6 5 2 5 | 2 1 1 1 | 14 15 | (-) 336 | -0.004747 |
| 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 461 | -0.004508 |
| 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 462 | 0.004105 |
| 6 2 1 1 | 3 1 1 1 | 3 1 | (-) 463 | 0.005447 |
| 6 2 1 1 | 1 1 2 1 | 4 1 | (-) 464 | -0.004170 |
| 6 2 1 1 | 2 2 2 1 | 5 2 | (-) 480 | -0.003922 |
| 6 2 1 1 | 1 2 1 2 | 1 4 | (-) 506 | 0.007221 |
| 6 2 1 1 | 1 2 2 2 | 4 4 | (-) 509 | -0.007221 |
| 6 2 1 1 | 3 2 2 2 | 6 4 | (-) 511 | 0.004972 |
| 5 2 2 1 | 1 1 1 1 | 7 1 | (-) 467 | 0.011648 |
| 5 2 2 1 | 4 1 1 1 | 10 1 | (-) 470 | -0.011648 |
| 5 2 2 1 | 5 1 1 1 | 11 1 | (-) 471 | -0.007048 |
| 5 2 2 1 | 6 1 1 1 | 12 1 | (-) 472 | 0.007376 |
| 5 2 2 1 | 2 2 1 1 | 8 2 | (-) 483 | 0.003922 |
| 5 2 2 1 | 4 1 1 2 | 10 3 | (+) 500 | 0.003593 |
| 5 2 2 1 | 5 1 1 2 | 11 3 | (+) 501 | -0.003343 |
| 5 2 2 1 | 6 2 1 2 | 12 4 | (-) 517 | -0.003939 |
| 8 2 3 1 | 1 1 1 2 | 13 3 | (-) 503 | -0.003614 |
| 2 2 5 1 | 1 1 1 2 | 14 3 | (-) 504 | 0.004845 |
| 6 1 1 2 | 3 2 2 1 | 6 6 | (+) 541 | 0.003906 |
| 5 1 2 2 | 4 4 1 1 | 10 8 | (+) 575 | 0.004476 |
| 5 1 2 2 | 4 4 1 1 | 10 8 | (-) 575 | -0.005863 |
| 5 1 2 2 | 2 5 1 1 | 8 9 | (-) 588 | -0.008647 |
| 5 1 2 2 | 3 5 1 1 | 9 9 | (-) 589 | 0.004006 |
| 8 1 3 2 | 1 3 1 1 | 13 7 | (+) 563 | -0.004107 |
| 2 1 5 2 | 1 2 1 1 | 14 6 | (+) 549 | -0.008507 |
| 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | 0.009088 |
| 2 1 5 2 | 2 2 1 1 | 15 6 | (+) 550 | -0.004560 |
| 2 1 5 2 | 2 2 1 1 | 15 6 | (-) 550 | -0.006569 |
| 6 6 1 5 | 2 2 1 1 | 2 12 | (-) 627 | 0.008647 |
| 6 6 1 5 | 3 2 1 1 | 3 12 | (-) 628 | -0.004006 |
| 5 6 2 5 | 3 2 1 1 | 9 12 | (+) 634 | -0.003540 |
| 8 6 3 5 | 1 1 1 1 | 13 11 | (+) 623 | 0.006693 |
| 8 6 3 5 | 1 3 1 1 | 13 13 | (-) 653 | 0.005382 |
| 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 656 | -0.004508 |
| 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 657 | 0.004105 |
| 7 3 1 1 | 3 1 1 1 | 3 1 | (-) 658 | 0.005447 |
| 7 3 1 1 | 1 1 2 1 | 4 1 | (-) 659 | -0.004170 |
| 7 3 1 1 | 2 1 2 1 | 5 1 | (-) 660 | -0.011648 |
| 7 3 1 1 | 3 2 1 1 | 3 2 | (-) 673 | 0.003922 |
| 7 3 1 1 | 3 2 2 1 | 6 2 | (-) 676 | 0.003922 |
| 7 3 1 1 | 2 2 1 2 | 2 4 | (-) 702 | -0.007221 |
| 7 3 1 1 | 3 2 2 2 | 6 4 | (-) 706 | 0.004972 |
| 5 3 3 1 | 1 1 1 1 | 8 1 | (-) 663 | -0.011648 |
| 5 3 3 1 | 4 1 1 1 | 11 1 | (-) 666 | -0.007048 |
| 5 3 3 1 | 5 1 1 1 | 12 1 | (-) 667 | 0.007376 |
| 5 3 3 1 | 3 1 1 2 | 10 3 | (+) 695 | 0.003593 |
| 5 3 3 1 | 4 1 1 2 | 11 3 | (+) 696 | -0.003343 |
| 5 3 3 1 | 6 1 1 2 | 13 3 | (-) 698 | -0.003614 |
| 5 3 3 1 | 6 2 1 2 | 13 4 | (-) 713 | -0.003939 |
| 3 3 5 1 | 1 1 1 2 | 14 3 | (-) 699 | -0.007221 |
| 3 3 5 1 | 2 1 1 2 | 15 3 | (-) 700 | 0.004845 |
| 7 1 1 3 | 1 2 2 1 | 4 7 | (+) 749 | 0.003906 |
| 7 1 1 3 | 3 5 2 1 | 6 10 | (-) 796 | 0.008647 |
| 8 1 2 3 | 1 5 1 1 | 7 10 | (-) 797 | -0.004006 |
| 5 1 3 3 | 5 2 1 1 | 12 7 | (+) 757 | -0.008507 |
| 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | 0.009088 |
| 5 1 3 3 | 6 2 1 1 | 13 7 | (+) 758 | -0.004560 |
| 5 1 3 3 | 6 2 1 1 | 13 7 | (-) 758 | -0.006569 |
| 5 1 3 3 | 4 3 1 1 | 11 8 | (+) 771 | -0.004107 |
| 5 1 3 3 | 1 4 1 1 | 8 9 | (+) 783 | 0.004476 |
| 5 1 3 3 | 1 4 1 1 | 8 9 | (-) 783 | -0.005863 |
| 3 1 5 3 | 1 1 1 1 | 14 6 | (-) 744 | 0.008647 |
| 3 1 5 3 | 2 1 1 1 | 15 6 | (-) 745 | -0.004006 |
| 3 1 5 3 | 2 4 1 1 | 15 9 | (+) 790 | -0.006693 |
| 5 7 3 5 | 3 2 1 1 | 10 12 | (+) 830 | -0.003540 |
| 5 7 3 5 | 6 3 1 1 | 13 13 | (-) 848 | 0.005382 |
| 6 4 3 1 | 1 1 1 2 | 6 2 | (+) 865 | -0.005289 |
| 4 3 5 2 | 1 2 1 1 | 9 4 | (+) 886 | -0.005289 |
| 8 2 1 3 | 1 1 2 1 | 2 5 | (+) 888 | -0.011328 |
| 8 2 1 3 | 1 2 1 1 | 1 6 | (+) 896 | -0.004601 |
| 7 2 2 3 | 1 1 1 1 | 3 5 | (+) 889 | 0.006508 |
| 4 2 5 3 | 1 1 1 1 | 9 5 | (+) 895 | -0.003582 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9628
Printed all single excitations greater than 0.199343
Printed all double excitations greater than 0.003239
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.9202 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3500 %
Double Excitation Contribution (+/-): 0.1367 % / 0.5133 %
||T1||/||T2|| : 12.3630
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 | | 0.689501 |
| 7 3 | 1 1 | 16 | | -0.689502 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 5 1 2 1 | 11 11 | (+) 241 | 0.004224 |
| 5 2 1 2 | 6 1 2 1 | 12 11 | (-) 242 | 0.005042 |
| 5 2 1 2 | 1 2 1 1 | 1 12 | (-) 254 | 0.008407 |
| 5 2 1 2 | 2 2 1 1 | 2 12 | (-) 255 | -0.013949 |
| 5 2 1 2 | 3 2 1 1 | 3 12 | (-) 256 | -0.006417 |
| 5 2 1 2 | 4 2 1 1 | 4 12 | (-) 257 | 0.005907 |
| 6 2 2 2 | 1 1 1 1 | 13 11 | (+) 243 | 0.005376 |
| 6 2 2 2 | 2 1 1 1 | 14 11 | (+) 244 | -0.004026 |
| 6 2 2 2 | 1 2 1 1 | 13 12 | (+) 266 | -0.003853 |
| 6 2 2 2 | 1 2 1 1 | 13 12 | (-) 266 | 0.004321 |
| 6 2 2 2 | 2 2 1 1 | 14 12 | (+) 267 | -0.003936 |
| 6 2 2 2 | 2 2 1 1 | 14 12 | (-) 267 | 0.006281 |
| 7 2 3 2 | 1 1 1 1 | 16 11 | (+) 246 | -0.010172 |
| 7 2 3 2 | 1 1 1 1 | 16 11 | (-) 246 | 0.015624 |
| 7 2 3 2 | 2 1 1 1 | 17 11 | (+) 247 | -0.003349 |
| 7 2 3 2 | 2 1 1 1 | 17 11 | (-) 247 | 0.004225 |
| 1 2 5 2 | 1 1 1 1 | 19 11 | (+) 249 | 0.004198 |
| 1 2 5 2 | 1 1 1 1 | 19 11 | (-) 249 | -0.005574 |
| 1 2 5 2 | 3 1 1 1 | 21 11 | (-) 251 | -0.013760 |
| 1 2 5 2 | 5 1 1 1 | 23 11 | (-) 253 | -0.013869 |
| 1 2 5 2 | 1 2 1 1 | 19 12 | (-) 272 | 0.003525 |
| 1 2 5 2 | 2 2 1 1 | 20 12 | (-) 273 | -0.005003 |
| 1 2 5 2 | 3 2 1 1 | 21 12 | (-) 274 | -0.005534 |
| 1 2 5 2 | 4 2 1 1 | 22 12 | (-) 275 | -0.005943 |
| 1 2 5 2 | 5 2 1 1 | 23 12 | (-) 276 | -0.004963 |
| 5 3 1 3 | 2 2 1 1 | 2 14 | (+) 301 | -0.004224 |
| 5 3 1 3 | 3 2 1 1 | 3 14 | (-) 302 | -0.005042 |
| 5 3 1 3 | 4 2 1 1 | 4 14 | (+) 303 | 0.005376 |
| 5 3 1 3 | 5 2 1 1 | 5 14 | (+) 304 | 0.004026 |
| 5 3 1 3 | 1 2 2 1 | 7 14 | (+) 306 | 0.010171 |
| 5 3 1 3 | 1 2 2 1 | 7 14 | (-) 306 | -0.015625 |
| 5 3 1 3 | 2 2 2 1 | 8 14 | (+) 307 | 0.003349 |
| 5 3 1 3 | 2 2 2 1 | 8 14 | (-) 307 | -0.004225 |
| 5 3 1 3 | 4 2 2 1 | 10 14 | (+) 309 | -0.004198 |
| 5 3 1 3 | 4 2 2 1 | 10 14 | (-) 309 | 0.005574 |
| 5 3 1 3 | 6 2 2 1 | 12 14 | (+) 311 | -0.008588 |
| 5 3 1 3 | 6 2 2 1 | 12 14 | (-) 311 | 0.013869 |
| 6 3 2 3 | 1 2 1 1 | 13 14 | (-) 312 | -0.008407 |
| 6 3 2 3 | 2 2 1 1 | 14 14 | (-) 313 | 0.013760 |
| 7 3 3 3 | 2 1 1 1 | 17 13 | (-) 293 | -0.003228 |
| 7 3 3 3 | 1 2 1 1 | 16 14 | (-) 315 | 0.013948 |
| 7 3 3 3 | 2 2 1 1 | 17 14 | (-) 316 | 0.006417 |
| 7 3 3 3 | 3 2 1 1 | 18 14 | (-) 317 | -0.005907 |
| 5 5 1 5 | 4 1 1 1 | 4 15 | (+) 326 | 0.003854 |
| 5 5 1 5 | 4 1 1 1 | 4 15 | (-) 326 | -0.004320 |
| 5 5 1 5 | 5 1 1 1 | 5 15 | (+) 327 | 0.003937 |
| 5 5 1 5 | 5 1 1 1 | 5 15 | (-) 327 | -0.006281 |
| 5 5 1 5 | 3 1 2 1 | 9 15 | (+) 331 | -0.004105 |
| 5 5 1 5 | 3 1 2 1 | 9 15 | (-) 331 | 0.005003 |
| 5 5 1 5 | 4 1 2 1 | 10 15 | (+) 332 | 0.003615 |
| 5 5 1 5 | 4 1 2 1 | 10 15 | (-) 332 | 0.005534 |
| 5 5 1 5 | 6 1 2 1 | 12 15 | (-) 334 | -0.003525 |
| 5 5 1 5 | 6 2 1 1 | 6 16 | (-) 351 | 0.003228 |
| 5 5 1 5 | 3 3 1 1 | 3 17 | (-) 371 | 0.004854 |
| 5 5 1 5 | 5 3 1 1 | 5 17 | (-) 373 | -0.004853 |
| 5 5 1 5 | 1 4 1 1 | 1 18 | (-) 392 | 0.004415 |
| 5 5 1 5 | 3 4 1 1 | 3 18 | (-) 394 | -0.004415 |
| 6 5 2 5 | 1 1 1 1 | 13 15 | (-) 335 | 0.005944 |
| 6 5 2 5 | 2 1 1 1 | 14 15 | (-) 336 | 0.004963 |
| 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 461 | -0.004665 |
| 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 462 | 0.004188 |
| 6 2 1 1 | 3 1 1 1 | 3 1 | (-) 463 | 0.005198 |
| 6 2 1 1 | 1 1 2 1 | 4 1 | (-) 464 | -0.004300 |
| 6 2 1 1 | 2 2 2 1 | 5 2 | (-) 480 | -0.003862 |
| 6 2 1 1 | 1 2 1 2 | 1 4 | (-) 506 | 0.006845 |
| 6 2 1 1 | 3 2 2 2 | 6 4 | (-) 511 | 0.004792 |
| 5 2 2 1 | 1 1 1 1 | 7 1 | (-) 467 | 0.011917 |
| 5 2 2 1 | 4 1 1 1 | 10 1 | (-) 470 | -0.008160 |
| 5 2 2 1 | 5 1 1 1 | 11 1 | (-) 471 | -0.007192 |
| 5 2 2 1 | 6 1 1 1 | 12 1 | (-) 472 | 0.007917 |
| 5 2 2 1 | 4 1 1 2 | 10 3 | (+) 500 | 0.003804 |
| 5 2 2 1 | 5 1 1 2 | 11 3 | (+) 501 | -0.003441 |
| 8 2 3 1 | 1 1 1 2 | 13 3 | (-) 503 | -0.003898 |
| 6 1 1 2 | 3 1 1 1 | 3 5 | (-) 523 | -0.005132 |
| 6 1 1 2 | 1 3 2 1 | 4 7 | (-) 554 | 0.003275 |
| 5 1 2 2 | 3 4 1 1 | 9 8 | (-) 574 | -0.004867 |
| 5 1 2 2 | 4 4 1 1 | 10 8 | (+) 575 | 0.004417 |
| 5 1 2 2 | 4 4 1 1 | 10 8 | (-) 575 | -0.005783 |
| 5 1 2 2 | 2 5 1 1 | 8 9 | (-) 588 | -0.008331 |
| 5 1 2 2 | 3 5 1 1 | 9 9 | (-) 589 | 0.003597 |
| 8 1 3 2 | 1 2 1 1 | 13 6 | (-) 548 | 0.003429 |
| 8 1 3 2 | 1 3 1 1 | 13 7 | (+) 563 | -0.004064 |
| 2 1 5 2 | 1 2 1 1 | 14 6 | (+) 549 | -0.009762 |
| 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | 0.007322 |
| 2 1 5 2 | 2 2 1 1 | 15 6 | (+) 550 | -0.003506 |
| 2 1 5 2 | 2 2 1 1 | 15 6 | (-) 550 | -0.005364 |
| 5 6 2 5 | 2 3 1 1 | 8 13 | (+) 648 | -0.003297 |
| 8 6 3 5 | 1 1 1 1 | 13 11 | (-) 623 | 0.003512 |
| 8 6 3 5 | 1 3 1 1 | 13 13 | (-) 653 | 0.005245 |
| 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 656 | 0.004665 |
| 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 657 | -0.004188 |
| 7 3 1 1 | 3 1 1 1 | 3 1 | (-) 658 | -0.005198 |
| 7 3 1 1 | 1 1 2 1 | 4 1 | (-) 659 | 0.004301 |
| 7 3 1 1 | 2 1 2 1 | 5 1 | (-) 660 | 0.008160 |
| 7 3 1 1 | 3 2 2 1 | 6 2 | (-) 676 | -0.003862 |
| 7 3 1 1 | 2 2 1 2 | 2 4 | (-) 702 | 0.006845 |
| 7 3 1 1 | 3 2 2 2 | 6 4 | (-) 706 | -0.004792 |
| 5 3 3 1 | 1 1 1 1 | 8 1 | (-) 663 | 0.011917 |
| 5 3 3 1 | 4 1 1 1 | 11 1 | (-) 666 | 0.007192 |
| 5 3 3 1 | 5 1 1 1 | 12 1 | (-) 667 | -0.007917 |
| 5 3 3 1 | 3 1 1 2 | 10 3 | (+) 695 | -0.003804 |
| 5 3 3 1 | 4 1 1 2 | 11 3 | (+) 696 | 0.003441 |
| 5 3 3 1 | 6 1 1 2 | 13 3 | (-) 698 | 0.003898 |
| 7 4 1 2 | 3 1 1 1 | 3 5 | (-) 718 | 0.005132 |
| 7 1 1 3 | 3 2 2 1 | 6 7 | (-) 751 | -0.003429 |
| 7 1 1 3 | 2 3 1 1 | 2 8 | (-) 762 | -0.003275 |
| 7 1 1 3 | 2 4 1 1 | 2 9 | (-) 777 | 0.004867 |
| 7 1 1 3 | 3 5 2 1 | 6 10 | (-) 796 | -0.008331 |
| 8 1 2 3 | 1 5 1 1 | 7 10 | (-) 797 | 0.003597 |
| 5 1 3 3 | 4 1 1 1 | 11 6 | (-) 741 | 0.003512 |
| 5 1 3 3 | 5 2 1 1 | 12 7 | (+) 757 | 0.009763 |
| 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | -0.007322 |
| 5 1 3 3 | 6 2 1 1 | 13 7 | (+) 758 | 0.003506 |
| 5 1 3 3 | 6 2 1 1 | 13 7 | (-) 758 | 0.005364 |
| 5 1 3 3 | 4 3 1 1 | 11 8 | (+) 771 | 0.004064 |
| 5 1 3 3 | 1 4 1 1 | 8 9 | (+) 783 | -0.004417 |
| 5 1 3 3 | 1 4 1 1 | 8 9 | (-) 783 | 0.005783 |
| 5 7 3 5 | 2 3 1 1 | 9 13 | (+) 844 | 0.003297 |
| 5 7 3 5 | 6 3 1 1 | 13 13 | (-) 848 | -0.005245 |
| 6 4 3 1 | 1 1 1 2 | 6 2 | (+) 865 | 0.004765 |
| 6 4 3 1 | 1 1 1 2 | 6 2 | (-) 865 | 0.007153 |
| 6 4 3 1 | 2 1 1 2 | 7 2 | (-) 866 | 0.004809 |
| 7 3 2 2 | 1 1 1 1 | 3 3 | (-) 871 | 0.006268 |
| 4 3 5 2 | 1 2 1 1 | 9 4 | (+) 886 | -0.004765 |
| 4 3 5 2 | 1 2 1 1 | 9 4 | (-) 886 | -0.007153 |
| 8 2 1 3 | 1 1 1 1 | 1 5 | (-) 887 | -0.004809 |
| 8 2 1 3 | 1 1 2 1 | 2 5 | (+) 888 | -0.008588 |
| 8 2 1 3 | 1 2 1 1 | 1 6 | (+) 896 | 0.003615 |
| 6 2 3 3 | 1 1 1 1 | 6 5 | (-) 892 | -0.006268 |
| 4 2 5 3 | 1 1 1 1 | 9 5 | (+) 895 | -0.004105 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9779
Printed all single excitations greater than 0.199349
Printed all double excitations greater than 0.003225
*******************************************************************************
--------------------------
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 0.6692120930 18.2101873805
2 0.8499141266 23.1273398449
3 1.1891024642 32.3571240188
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -106.280879054128448
@@ 6 2 -106.100177020503807
@@ 6 3 -105.760988682907026
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.2102 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2004 %
Double Excitation Contribution : 3.7996 %
||T1||/||T2|| : 5.0318
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 | | 0.967714 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.082776 |
| 1 1 5 2 | 1 4 1 1 | 19 8 | 180 | -0.047053 |
| 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.054995 |
| 5 4 1 3 | 6 1 2 1 | 12 10 | 219 | -0.041873 |
| 5 6 1 5 | 5 2 1 1 | 5 12 | 258 | -0.055377 |
| 6 1 1 1 | 3 5 2 1 | 6 5 | 365 | -0.040114 |
| 5 1 2 1 | 1 5 1 1 | 7 5 | 366 | -0.041635 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9781
Printed all single excitations greater than 0.196164
Printed all double excitations greater than 0.038985
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.1273 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4678 %
Double Excitation Contribution : 3.5322 %
||T1||/||T2|| : 5.2260
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 | | 0.977521 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 5 4 2 1 | 11 8 | 172 | -0.041101 |
| 6 1 2 2 | 2 5 1 1 | 14 9 | 198 | 0.054610 |
| 1 1 5 2 | 3 3 1 1 | 21 7 | 159 | 0.053412 |
| 5 4 1 3 | 4 1 1 1 | 4 10 | 211 | -0.041579 |
| 5 6 1 5 | 5 2 1 1 | 5 12 | 258 | 0.045823 |
| 1 6 5 5 | 2 1 1 1 | 20 11 | 250 | -0.065920 |
| 5 5 2 5 | 6 4 1 1 | 12 18 | 566 | -0.051380 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9869
Printed all single excitations greater than 0.196436
Printed all double excitations greater than 0.037588
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 32.3571 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2261 %
Double Excitation Contribution : 4.7739 %
||T1||/||T2|| : 4.4663
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 | | 0.970885 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 2 2 1 2 | 20 4 | 89 | 0.056978 |
| 6 1 1 1 | 3 4 2 2 | 6 9 | 425 | -0.076541 |
| 5 1 2 1 | 5 4 1 2 | 11 9 | 430 | 0.053065 |
| 8 1 3 1 | 1 4 1 2 | 13 9 | 432 | 0.045354 |
| 2 1 5 1 | 2 5 1 1 | 15 5 | 374 | 0.055398 |
| 2 1 5 1 | 2 4 1 2 | 15 9 | 434 | 0.092211 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9840
Printed all single excitations greater than 0.195168
Printed all double excitations greater than 0.043698
*******************************************************************************
--------------------------
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 0.6088752600 16.5683386371
2 0.8379384875 22.8014661276
3 1.1752159794 31.9792535454
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -106.341215887077453
@@ 6 2 -106.112152659627114
@@ 6 3 -105.774875167713930
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.5683 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1574 %
Double Excitation Contribution (+/-): 0.1697 % / 0.6729 %
||T1||/||T2|| : 10.8480
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 | | 0.975748 |
+-----------------------------------------------------------------------------+
| 1 1 5 2 | 1 4 1 1 | 19 8 | (-) 180 | -0.020003 |
| 1 1 5 2 | 4 5 1 1 | 22 9 | (-) 206 | 0.029060 |
| 5 4 1 3 | 6 1 2 1 | 12 10 | (-) 219 | -0.022051 |
| 5 6 1 5 | 5 2 1 1 | 5 12 | (-) 258 | -0.024353 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9769
Printed all single excitations greater than 0.199156
Printed all double excitations greater than 0.018359
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.8015 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0897 %
Double Excitation Contribution (+/-): 0.1411 % / 0.7691 %
||T1||/||T2|| : 10.4334
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 | | 0.987492 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 5 4 2 1 | 11 8 | (-) 172 | -0.020775 |
| 6 1 2 2 | 2 5 1 1 | 14 9 | (-) 198 | 0.027635 |
| 1 1 5 2 | 3 3 1 1 | 21 7 | (-) 159 | 0.028095 |
| 5 4 1 3 | 4 1 1 1 | 4 10 | (-) 211 | -0.020864 |
| 5 6 1 5 | 5 2 1 1 | 5 12 | (-) 258 | -0.019370 |
| 5 5 2 5 | 6 4 1 1 | 12 18 | (-) 566 | 0.030446 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9894
Printed all single excitations greater than 0.199088
Printed all double excitations greater than 0.019082
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 31.9793 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6679 %
Double Excitation Contribution (+/-): 0.2504 % / 1.0817 %
||T1||/||T2|| : 8.6063
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 | | 0.984165 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 2 2 1 2 | 20 4 | (-) 89 | -0.023588 |
| 6 1 1 1 | 3 4 2 2 | 6 9 | (+) 425 | -0.024864 |
| 6 1 1 1 | 3 4 2 2 | 6 9 | (-) 425 | 0.040176 |
| 5 1 2 1 | 5 4 1 2 | 11 9 | (-) 430 | -0.028030 |
| 8 1 3 1 | 1 4 1 2 | 13 9 | (-) 432 | -0.023163 |
| 2 1 5 1 | 2 5 1 1 | 15 5 | (-) 374 | 0.031996 |
| 2 1 5 1 | 2 4 1 2 | 15 9 | (-) 434 | -0.033338 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9873
Printed all single excitations greater than 0.198663
Printed all double excitations greater than 0.023083
*******************************************************************************
--------------------------
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 0.6692120930 18.2101873805
2 0.8499141266 23.1273398449
3 1.1891024642 32.3571240188
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -106.280879054128448
@@ 7 2 -106.100177020503807
@@ 7 3 -105.760988682907069
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.2102 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2004 %
Double Excitation Contribution : 3.7996 %
||T1||/||T2|| : 5.0318
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 | | 0.967714 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.054995 |
| 5 1 1 3 | 6 5 2 1 | 12 10 | 219 | -0.047053 |
| 1 1 5 3 | 1 3 1 1 | 19 8 | 180 | -0.041873 |
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.082776 |
| 5 7 1 5 | 5 2 1 1 | 5 12 | 258 | -0.055377 |
| 7 1 1 1 | 3 5 2 1 | 6 5 | 470 | -0.040114 |
| 8 1 2 1 | 1 5 1 1 | 7 5 | 471 | -0.041635 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9781
Printed all single excitations greater than 0.196164
Printed all double excitations greater than 0.038985
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.1273 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4678 %
Double Excitation Contribution : 3.5322 %
||T1||/||T2|| : 5.2260
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 | | 0.977521 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 5 3 2 1 | 11 8 | 172 | -0.041579 |
| 5 1 1 3 | 4 5 1 1 | 4 10 | 211 | -0.041101 |
| 6 1 2 3 | 2 4 1 1 | 14 9 | 198 | 0.053412 |
| 1 1 5 3 | 3 2 1 1 | 21 7 | 159 | 0.054610 |
| 5 7 1 5 | 5 2 1 1 | 5 12 | 258 | 0.045823 |
| 1 7 5 5 | 2 1 1 1 | 20 11 | 250 | -0.065920 |
| 5 5 3 5 | 5 4 1 1 | 12 18 | 671 | -0.051380 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9869
Printed all single excitations greater than 0.196436
Printed all double excitations greater than 0.037588
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 32.3571 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2261 %
Double Excitation Contribution : 4.7739 %
||T1||/||T2|| : 4.4663
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 | | 0.970885 |
+-----------------------------------------------------------------------------+
| 1 3 5 1 | 2 2 1 2 | 20 4 | 89 | 0.056978 |
| 5 1 3 1 | 4 5 1 2 | 11 10 | 550 | -0.076541 |
| 3 1 5 1 | 2 5 1 1 | 15 5 | 479 | 0.055398 |
| 7 2 1 2 | 1 1 1 1 | 1 11 | 555 | 0.045354 |
| 7 2 1 2 | 3 1 1 1 | 3 11 | 557 | 0.053065 |
| 7 2 1 2 | 2 1 2 1 | 5 11 | 559 | 0.092211 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9840
Printed all single excitations greater than 0.195168
Printed all double excitations greater than 0.043698
*******************************************************************************
--------------------------
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 0.6088752600 16.5683386371
2 0.8379384875 22.8014661276
3 1.1752159794 31.9792535454
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -106.341215887077453
@@ 7 2 -106.112152659627114
@@ 7 3 -105.774875167713887
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.5683 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1574 %
Double Excitation Contribution (+/-): 0.1697 % / 0.6729 %
||T1||/||T2|| : 10.8480
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 | | 0.975748 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 3 1 1 | 6 8 | (-) 167 | 0.029060 |
| 5 1 1 3 | 6 5 2 1 | 12 10 | (-) 219 | -0.020003 |
| 1 1 5 3 | 1 3 1 1 | 19 8 | (-) 180 | -0.022051 |
| 5 7 1 5 | 5 2 1 1 | 5 12 | (-) 258 | -0.024353 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9769
Printed all single excitations greater than 0.199156
Printed all double excitations greater than 0.018359
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.8015 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0897 %
Double Excitation Contribution (+/-): 0.1411 % / 0.7691 %
||T1||/||T2|| : 10.4334
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 | | 0.987492 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 5 3 2 1 | 11 8 | (-) 172 | -0.020864 |
| 5 1 1 3 | 4 5 1 1 | 4 10 | (-) 211 | -0.020775 |
| 6 1 2 3 | 2 4 1 1 | 14 9 | (-) 198 | 0.028095 |
| 1 1 5 3 | 3 2 1 1 | 21 7 | (-) 159 | 0.027635 |
| 5 7 1 5 | 5 2 1 1 | 5 12 | (-) 258 | -0.019370 |
| 5 5 3 5 | 5 4 1 1 | 12 18 | (-) 671 | 0.030446 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9894
Printed all single excitations greater than 0.199088
Printed all double excitations greater than 0.019082
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 31.9793 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6679 %
Double Excitation Contribution (+/-): 0.2504 % / 1.0817 %
||T1||/||T2|| : 8.6063
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 | | 0.984165 |
+-----------------------------------------------------------------------------+
| 1 3 5 1 | 2 2 1 2 | 20 4 | (-) 89 | -0.023588 |
| 5 1 3 1 | 4 5 1 2 | 11 10 | (+) 550 | -0.024864 |
| 5 1 3 1 | 4 5 1 2 | 11 10 | (-) 550 | 0.040176 |
| 3 1 5 1 | 2 5 1 1 | 15 5 | (-) 479 | 0.031996 |
| 7 2 1 2 | 1 1 1 1 | 1 11 | (-) 555 | -0.023163 |
| 7 2 1 2 | 3 1 1 1 | 3 11 | (-) 557 | -0.028030 |
| 7 2 1 2 | 2 1 2 1 | 5 11 | (-) 559 | -0.033338 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9873
Printed all single excitations greater than 0.198663
Printed all double excitations greater than 0.023083
*******************************************************************************
--------------------------
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 0.9481389451 25.8001731204
2 0.9484357631 25.8082499479
3 1.4360666967 39.0773626363
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -106.001952201991429
@@ 8 2 -106.001655384035033
@@ 8 3 -105.514024450378798
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 25.8002 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6607 %
Double Excitation Contribution : 2.3393 %
||T1||/||T2|| : 6.4613
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 | | 0.688661 |
| 7 2 | 1 1 | 3 | | -0.688661 |
+-----------------------------------------------------------------------------+
| 8 1 1 1 | 1 1 1 2 | 1 6 | 597 | 0.031902 |
| 6 1 3 1 | 1 1 1 2 | 6 6 | 602 | -0.032260 |
| 6 2 3 2 | 2 2 1 1 | 7 12 | 657 | -0.031902 |
| 7 3 2 3 | 3 1 1 1 | 5 13 | 664 | 0.032260 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9760
Printed all single excitations greater than 0.197647
Printed all double excitations greater than 0.030589
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.8082 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4757 %
Double Excitation Contribution : 3.5243 %
||T1||/||T2|| : 5.2321
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 | | 0.686462 |
| 7 2 | 1 1 | 3 | | 0.686459 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 2 2 2 2 | 5 4 | 211 | 0.066609 |
| 7 2 1 1 | 2 2 2 2 | 5 4 | 406 | 0.066609 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9754
Printed all single excitations greater than 0.196444
Printed all double excitations greater than 0.037546
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 39.0774 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0141 %
Double Excitation Contribution : 99.9859 %
||T1||/||T2|| : 0.0119
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 6 | | 0.005133 |
| 6 3 | 2 1 | 7 | | 0.006656 |
| 7 2 | 1 1 | 3 | | -0.005133 |
| 7 2 | 2 1 | 4 | | -0.006656 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 2 2 2 2 | 5 4 | 211 | 0.460835 |
| 5 3 2 1 | 6 1 1 2 | 12 3 | 203 | 0.343533 |
| 2 7 5 5 | 2 2 1 1 | 15 12 | 341 | 0.372247 |
| 7 2 1 1 | 2 2 2 2 | 5 4 | 406 | -0.460834 |
| 5 2 3 1 | 5 1 1 2 | 12 3 | 398 | -0.343531 |
| 3 6 5 5 | 2 2 1 1 | 15 12 | 536 | -0.372249 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9685
Printed all single excitations greater than 0.002378
Printed all double excitations greater than 0.199986
*******************************************************************************
--------------------------
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 0.9157985490 24.9201461750
2 0.9422661896 25.6403673139
3 1.2869053336 35.0184754745
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -106.034292598153129
@@ 8 2 -106.007824957498968
@@ 8 3 -105.663185813522489
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 24.9201 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3500 %
Double Excitation Contribution (+/-): 0.1368 % / 0.5133 %
||T1||/||T2|| : 12.3628
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 | | 0.689501 |
| 7 2 | 1 1 | 3 | | 0.689501 |
+-----------------------------------------------------------------------------+
| 7 3 3 2 | 1 2 1 1 | 16 4 | (+) 85 | -0.005376 |
| 1 3 5 2 | 3 2 1 1 | 21 4 | (-) 90 | -0.004376 |
| 5 2 1 3 | 3 1 1 1 | 3 5 | (-) 95 | 0.004012 |
| 5 2 1 3 | 5 1 1 1 | 5 5 | (-) 97 | 0.005048 |
| 5 2 1 3 | 1 2 1 1 | 1 6 | (+) 116 | 0.003615 |
| 5 2 1 3 | 1 2 1 1 | 1 6 | (-) 116 | 0.005048 |
| 5 2 1 3 | 3 2 1 1 | 3 6 | (-) 118 | 0.004012 |
| 6 2 2 3 | 2 1 1 1 | 14 5 | (+) 106 | -0.005376 |
| 6 2 2 3 | 2 2 1 1 | 14 6 | (-) 129 | 0.004855 |
| 7 2 3 3 | 1 1 1 1 | 16 5 | (+) 108 | -0.008587 |
| 7 2 3 3 | 2 1 1 1 | 17 5 | (-) 109 | -0.004376 |
| 7 2 3 3 | 1 2 1 1 | 16 6 | (-) 131 | 0.004855 |
| 1 2 5 3 | 5 1 1 1 | 23 5 | (+) 115 | -0.004105 |
| 1 2 5 3 | 4 2 1 1 | 22 6 | (-) 137 | 0.004415 |
| 5 8 1 5 | 1 1 1 1 | 1 7 | (-) 139 | 0.004415 |
| 6 3 1 1 | 1 1 1 1 | 1 1 | (-) 162 | -0.004665 |
| 6 3 1 1 | 2 1 1 1 | 2 1 | (-) 163 | 0.004188 |
| 6 3 1 1 | 3 1 1 1 | 3 1 | (-) 164 | 0.005198 |
| 6 3 1 1 | 1 1 2 1 | 4 1 | (-) 165 | -0.004301 |
| 6 3 1 1 | 2 1 2 1 | 5 1 | (-) 166 | -0.011916 |
| 6 3 1 1 | 3 2 1 1 | 3 2 | (-) 179 | 0.003861 |
| 6 3 1 1 | 3 2 2 2 | 6 4 | (-) 212 | 0.004792 |
| 5 3 2 1 | 2 1 1 1 | 8 1 | (-) 169 | -0.008160 |
| 5 3 2 1 | 5 1 1 1 | 11 1 | (-) 172 | -0.007192 |
| 5 3 2 1 | 6 1 1 1 | 12 1 | (-) 173 | 0.007918 |
| 5 3 2 1 | 4 1 1 2 | 10 3 | (+) 201 | 0.003804 |
| 5 3 2 1 | 5 1 1 2 | 11 3 | (+) 202 | -0.003441 |
| 8 3 3 1 | 1 1 1 2 | 13 3 | (-) 204 | -0.003898 |
| 2 3 5 1 | 1 1 1 2 | 14 3 | (-) 205 | -0.006846 |
| 6 4 1 2 | 3 1 1 1 | 3 5 | (-) 224 | -0.005132 |
| 6 1 1 3 | 1 2 2 1 | 4 7 | (-) 255 | 0.003275 |
| 6 1 1 3 | 2 4 1 1 | 2 9 | (-) 283 | 0.003512 |
| 5 1 2 3 | 5 1 1 1 | 11 6 | (-) 247 | 0.003428 |
| 5 1 2 3 | 1 3 1 1 | 7 8 | (-) 273 | -0.004867 |
| 5 1 2 3 | 4 3 1 1 | 10 8 | (+) 276 | 0.004417 |
| 5 1 2 3 | 4 3 1 1 | 10 8 | (-) 276 | -0.005783 |
| 8 1 3 3 | 1 2 1 1 | 13 7 | (+) 264 | -0.004063 |
| 2 1 5 3 | 1 1 1 1 | 14 6 | (+) 250 | -0.009768 |
| 2 1 5 3 | 1 1 1 1 | 14 6 | (-) 250 | 0.007320 |
| 2 1 5 3 | 2 1 1 1 | 15 6 | (+) 251 | -0.003503 |
| 2 1 5 3 | 2 1 1 1 | 15 6 | (-) 251 | -0.005362 |
| 6 7 1 5 | 2 2 1 1 | 2 12 | (-) 328 | 0.008330 |
| 6 7 1 5 | 3 2 1 1 | 3 12 | (-) 329 | -0.003597 |
| 5 7 2 5 | 3 3 1 1 | 9 13 | (+) 350 | -0.003297 |
| 8 7 3 5 | 1 3 1 1 | 13 13 | (-) 354 | 0.005245 |
| 7 2 1 1 | 1 1 1 1 | 1 1 | (-) 357 | -0.004665 |
| 7 2 1 1 | 2 1 1 1 | 2 1 | (-) 358 | 0.004188 |
| 7 2 1 1 | 3 1 1 1 | 3 1 | (-) 359 | 0.005198 |
| 7 2 1 1 | 1 1 2 1 | 4 1 | (-) 360 | -0.004301 |
| 7 2 1 1 | 1 2 2 2 | 4 4 | (-) 405 | -0.006846 |
| 7 2 1 1 | 3 2 2 2 | 6 4 | (-) 407 | 0.004792 |
| 8 2 2 1 | 1 1 1 1 | 7 1 | (-) 363 | 0.008160 |
| 5 2 3 1 | 3 1 1 1 | 10 1 | (-) 366 | -0.011916 |
| 5 2 3 1 | 4 1 1 1 | 11 1 | (-) 367 | -0.007192 |
| 5 2 3 1 | 5 1 1 1 | 12 1 | (-) 368 | 0.007918 |
| 5 2 3 1 | 1 2 1 1 | 8 2 | (-) 379 | 0.003861 |
| 5 2 3 1 | 3 1 1 2 | 10 3 | (+) 396 | 0.003804 |
| 5 2 3 1 | 4 1 1 2 | 11 3 | (+) 397 | -0.003441 |
| 5 2 3 1 | 6 1 1 2 | 13 3 | (-) 399 | -0.003898 |
| 7 1 1 2 | 3 1 1 1 | 3 5 | (-) 419 | -0.005132 |
| 7 1 1 2 | 2 4 1 1 | 2 8 | (-) 463 | 0.003275 |
| 7 1 1 2 | 1 5 2 1 | 4 9 | (-) 480 | 0.004867 |
| 5 1 3 2 | 1 3 1 1 | 8 7 | (-) 454 | -0.003428 |
| 5 1 3 2 | 5 3 1 1 | 12 7 | (+) 458 | -0.009768 |
| 5 1 3 2 | 5 3 1 1 | 12 7 | (-) 458 | 0.007320 |
| 5 1 3 2 | 6 3 1 1 | 13 7 | (+) 459 | -0.003503 |
| 5 1 3 2 | 6 3 1 1 | 13 7 | (-) 459 | -0.005362 |
| 5 1 3 2 | 4 4 1 1 | 11 8 | (+) 472 | -0.004063 |
| 5 1 3 2 | 1 5 1 1 | 8 9 | (+) 484 | 0.004417 |
| 5 1 3 2 | 1 5 1 1 | 8 9 | (-) 484 | -0.005783 |
| 3 1 5 2 | 1 2 1 1 | 14 6 | (-) 445 | 0.008330 |
| 3 1 5 2 | 2 2 1 1 | 15 6 | (-) 446 | -0.003597 |
| 7 4 1 3 | 2 1 2 1 | 5 10 | (-) 496 | -0.003512 |
| 5 6 3 5 | 1 3 1 1 | 8 13 | (+) 544 | -0.003297 |
| 5 6 3 5 | 6 3 1 1 | 13 13 | (-) 549 | 0.005245 |
| 8 1 1 1 | 1 1 1 2 | 1 6 | (+) 597 | -0.010175 |
| 8 1 1 1 | 1 1 1 2 | 1 6 | (-) 597 | 0.015623 |
| 8 1 1 1 | 1 1 2 2 | 2 6 | (+) 598 | -0.003350 |
| 8 1 1 1 | 1 1 2 2 | 2 6 | (-) 598 | 0.004222 |
| 8 1 1 1 | 1 2 1 2 | 1 7 | (-) 606 | -0.013946 |
| 8 1 1 1 | 1 2 2 2 | 2 7 | (-) 607 | -0.006416 |
| 8 1 1 1 | 1 4 1 2 | 1 9 | (-) 624 | -0.005547 |
| 7 1 2 1 | 3 5 1 1 | 5 5 | (+) 592 | 0.004224 |
| 7 1 2 1 | 1 1 1 2 | 3 6 | (-) 599 | 0.004811 |
| 7 1 2 1 | 2 1 1 2 | 4 6 | (+) 600 | 0.004198 |
| 7 1 2 1 | 2 1 1 2 | 4 6 | (-) 600 | -0.005574 |
| 7 1 2 1 | 1 2 1 2 | 3 7 | (-) 608 | 0.005907 |
| 7 1 2 1 | 2 2 1 2 | 4 7 | (-) 609 | 0.006268 |
| 7 1 2 1 | 1 3 1 2 | 3 8 | (+) 617 | -0.003851 |
| 7 1 2 1 | 1 3 1 2 | 3 8 | (-) 617 | 0.004321 |
| 7 1 2 1 | 2 3 1 2 | 4 8 | (+) 618 | -0.003936 |
| 7 1 2 1 | 2 3 1 2 | 4 8 | (-) 618 | 0.006282 |
| 7 1 2 1 | 1 4 1 2 | 3 9 | (-) 626 | -0.005945 |
| 7 1 2 1 | 2 4 1 2 | 4 9 | (-) 627 | -0.004963 |
| 6 1 3 1 | 1 5 1 1 | 6 5 | (-) 593 | 0.005042 |
| 6 1 3 1 | 2 5 1 1 | 7 5 | (+) 594 | 0.004765 |
| 6 1 3 1 | 2 5 1 1 | 7 5 | (-) 594 | 0.007153 |
| 6 1 3 1 | 3 5 1 1 | 8 5 | (+) 595 | -0.004026 |
| 6 1 3 1 | 1 1 1 2 | 6 6 | (-) 602 | -0.015288 |
| 6 1 3 1 | 2 1 1 2 | 7 6 | (-) 603 | 0.005453 |
| 6 1 3 1 | 3 1 1 2 | 8 6 | (-) 604 | -0.012341 |
| 4 1 5 1 | 1 1 1 2 | 9 6 | (-) 605 | 0.003762 |
| 8 2 1 2 | 1 2 2 1 | 2 12 | (+) 652 | 0.004224 |
| 7 2 2 2 | 1 2 1 1 | 3 12 | (-) 653 | 0.005042 |
| 7 2 2 2 | 2 2 1 1 | 4 12 | (+) 654 | -0.004765 |
| 7 2 2 2 | 2 2 1 1 | 4 12 | (-) 654 | -0.007153 |
| 7 2 2 2 | 3 2 1 1 | 5 12 | (+) 655 | -0.004026 |
| 6 2 3 2 | 2 2 1 1 | 7 12 | (+) 657 | -0.010175 |
| 6 2 3 2 | 2 2 1 1 | 7 12 | (-) 657 | 0.015623 |
| 6 2 3 2 | 3 2 1 1 | 8 12 | (+) 658 | -0.003350 |
| 6 2 3 2 | 3 2 1 1 | 8 12 | (-) 658 | 0.004222 |
| 4 2 5 2 | 1 2 1 1 | 9 12 | (-) 659 | -0.004811 |
| 8 3 1 3 | 1 1 1 1 | 1 13 | (+) 660 | 0.004198 |
| 8 3 1 3 | 1 1 1 1 | 1 13 | (-) 660 | -0.005574 |
| 8 3 1 3 | 1 2 1 1 | 1 14 | (-) 669 | -0.006268 |
| 7 3 2 3 | 1 1 1 1 | 3 13 | (+) 662 | 0.008587 |
| 7 3 2 3 | 1 1 1 1 | 3 13 | (-) 662 | -0.012341 |
| 7 3 2 3 | 2 1 1 1 | 4 13 | (-) 663 | 0.003762 |
| 7 3 2 3 | 3 1 1 1 | 5 13 | (-) 664 | -0.015288 |
| 6 3 3 3 | 1 1 1 1 | 6 13 | (-) 665 | 0.005453 |
| 6 3 3 3 | 2 1 1 1 | 7 13 | (-) 666 | -0.013946 |
| 6 3 3 3 | 3 1 1 1 | 8 13 | (-) 667 | -0.006416 |
| 4 3 5 3 | 1 1 1 1 | 9 13 | (-) 668 | 0.005907 |
| 4 3 5 3 | 1 2 1 1 | 9 14 | (+) 677 | -0.003851 |
| 4 3 5 3 | 1 2 1 1 | 9 14 | (-) 677 | 0.004321 |
| 8 5 1 5 | 1 1 1 1 | 1 15 | (+) 678 | -0.003936 |
| 8 5 1 5 | 1 1 1 1 | 1 15 | (-) 678 | 0.006282 |
| 8 5 1 5 | 1 2 1 1 | 1 16 | (-) 687 | -0.004963 |
| 7 5 2 5 | 3 1 1 1 | 5 15 | (+) 682 | 0.004105 |
| 7 5 2 5 | 3 1 1 1 | 5 15 | (-) 682 | -0.005547 |
| 6 5 3 5 | 1 1 1 1 | 6 15 | (+) 683 | -0.003615 |
| 4 5 5 5 | 1 1 1 1 | 9 15 | (-) 686 | -0.005945 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9779
Printed all single excitations greater than 0.199349
Printed all double excitations greater than 0.003225
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.6404 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9221 %
Double Excitation Contribution (+/-): 0.1728 % / 0.9051 %
||T1||/||T2|| : 9.5799
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 | | 0.692530 |
| 7 2 | 1 1 | 3 | | -0.692530 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 211 | -0.035062 |
| 7 2 1 1 | 2 2 2 2 | 5 4 | (-) 406 | 0.035062 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9806
Printed all single excitations greater than 0.198919
Printed all double excitations greater than 0.020764
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 35.0185 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.4755 %
Double Excitation Contribution (+/-): 0.5787 % / 96.9458 %
||T1||/||T2|| : 0.1593
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 | | 0.133649 |
| 8 1 | 1 2 | 2 | | -0.082012 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 211 | -0.663629 |
| 7 2 1 1 | 2 2 2 2 | 5 4 | (-) 406 | -0.663629 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9515
Printed all single excitations greater than 0.031467
Printed all double excitations greater than 0.197509
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 : -106.9500911471241693
Iter. 1: Coupled cluster CC3 energy : -106.9538325120073665
Iter. 2: Coupled cluster CC3 energy : -106.9540034899409306
Iter. 3: Coupled cluster CC3 energy : -106.9540630248624637
Iter. 4: Coupled cluster CC3 energy : -106.9540648597608197
Iter. 5: Coupled cluster CC3 energy : -106.9540644132891885
Iter. 6: Coupled cluster CC3 energy : -106.9540644399006766
Iter. 7: Coupled cluster CC3 energy : -106.9540644410050731
CC3 energy converged to within 0.10D-07 is -106.954064441005
Final 2-norm of the CC vector function: 5.57370805D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -106.7278807944
Total RSTAR energy: -106.9500911471
Total CC3 energy: -106.9540644410
+--------------------------------------------+
! 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= 1.084566
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8712162007 23.7069987665
2 0.9658602677 26.2823948363
3 1.0842982816 29.5052571385
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -106.082848240331145
@@ 1 2 -105.988204173351747
@@ 1 3 -105.869766159416017
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.7070 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7626 %
Double Excitation Contribution : 4.2374 %
||T1||/||T2|| : 4.7539
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 1 | 15 | | 0.941649 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 1 2 | 15 6 | 111 | -0.068527 |
| 5 1 5 1 | 1 2 1 2 | 15 7 | 112 | -0.045806 |
| 5 5 5 5 | 1 1 1 1 | 15 15 | 120 | 0.068875 |
| 6 5 2 1 | 1 1 1 2 | 13 7 | 505 | 0.054391 |
| 6 5 2 1 | 2 1 1 2 | 14 7 | 518 | -0.042043 |
| 7 5 3 1 | 1 1 1 2 | 16 7 | 547 | 0.054391 |
| 7 5 3 1 | 2 1 1 2 | 17 7 | 563 | -0.042043 |
| 1 5 5 1 | 2 1 1 2 | 20 7 | 617 | -0.048306 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9540
Printed all single excitations greater than 0.195717
Printed all double excitations greater than 0.041170
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.2824 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9202 %
Double Excitation Contribution : 5.0798 %
||T1||/||T2|| : 4.3227
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 | | 0.929922 |
| 5 5 | 1 1 | 15 | | 0.211632 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 6 6 | 21 | -0.064004 |
| 1 1 1 1 | 2 1 2 2 | 7 6 | 27 | -0.050419 |
| 5 1 5 1 | 1 1 1 2 | 15 6 | 111 | 0.052832 |
| 1 5 5 1 | 1 1 1 2 | 19 7 | 598 | 0.058122 |
| 1 6 5 2 | 1 1 1 1 | 19 13 | 604 | 0.069265 |
| 1 6 5 2 | 1 2 1 1 | 19 14 | 605 | -0.047698 |
| 1 7 5 3 | 1 1 1 1 | 19 16 | 607 | 0.069265 |
| 1 7 5 3 | 1 2 1 1 | 19 17 | 608 | -0.047698 |
| 1 1 5 5 | 2 1 1 1 | 20 19 | 629 | -0.055591 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9693
Printed all single excitations greater than 0.194854
Printed all double excitations greater than 0.045077
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.5053 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9226 %
Double Excitation Contribution : 5.0774 %
||T1||/||T2|| : 4.3238
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 | | 0.954160 |
+-----------------------------------------------------------------------------+
| 6 2 5 1 | 1 1 1 2 | 11 3 | 268 | 0.065942 |
| 7 3 5 1 | 1 1 1 2 | 11 3 | 359 | 0.065942 |
| 1 6 5 2 | 2 1 1 1 | 20 13 | 623 | 0.062627 |
| 1 6 5 2 | 2 2 1 1 | 20 14 | 624 | -0.045883 |
| 1 7 5 3 | 2 1 1 1 | 20 16 | 626 | 0.062627 |
| 1 7 5 3 | 2 2 1 1 | 20 17 | 627 | -0.045883 |
| 1 1 5 5 | 2 2 1 1 | 20 20 | 630 | -0.055732 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9666
Printed all single excitations greater than 0.194856
Printed all double excitations greater than 0.045066
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= 1.084298
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.871216 23.706992
2 0.965860 26.282389
3 1.084298 29.505253
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 -105.869766326492694
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.7070 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7626 %
Double Excitation Contribution : 4.2374 %
||T1||/||T2|| : 4.7539
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 1 | 15 | | 0.941650 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 1 2 | 15 6 | 111 | -0.068527 |
| 5 1 5 1 | 1 2 1 2 | 15 7 | 112 | -0.045806 |
| 5 5 5 5 | 1 1 1 1 | 15 15 | 120 | 0.068875 |
| 6 5 2 1 | 1 1 1 2 | 13 7 | 505 | 0.054391 |
| 6 5 2 1 | 2 1 1 2 | 14 7 | 518 | -0.042043 |
| 7 5 3 1 | 1 1 1 2 | 16 7 | 547 | 0.054391 |
| 7 5 3 1 | 2 1 1 2 | 17 7 | 563 | -0.042043 |
| 1 5 5 1 | 2 1 1 2 | 20 7 | 617 | -0.048306 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9540
Printed all single excitations greater than 0.195717
Printed all double excitations greater than 0.041170
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.2824 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9202 %
Double Excitation Contribution : 5.0798 %
||T1||/||T2|| : 4.3227
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 | | 0.929922 |
| 5 5 | 1 1 | 15 | | 0.211631 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 6 6 | 21 | -0.064004 |
| 1 1 1 1 | 2 1 2 2 | 7 6 | 27 | -0.050419 |
| 5 1 5 1 | 1 1 1 2 | 15 6 | 111 | 0.052832 |
| 1 5 5 1 | 1 1 1 2 | 19 7 | 598 | 0.058122 |
| 1 6 5 2 | 1 1 1 1 | 19 13 | 604 | 0.069265 |
| 1 6 5 2 | 1 2 1 1 | 19 14 | 605 | -0.047698 |
| 1 7 5 3 | 1 1 1 1 | 19 16 | 607 | 0.069265 |
| 1 7 5 3 | 1 2 1 1 | 19 17 | 608 | -0.047698 |
| 1 1 5 5 | 2 1 1 1 | 20 19 | 629 | -0.055591 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9693
Printed all single excitations greater than 0.194854
Printed all double excitations greater than 0.045077
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.5053 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9226 %
Double Excitation Contribution : 5.0774 %
||T1||/||T2|| : 4.3238
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 | | 0.954160 |
+-----------------------------------------------------------------------------+
| 6 2 5 1 | 1 1 1 2 | 11 3 | 268 | 0.065942 |
| 7 3 5 1 | 1 1 1 2 | 11 3 | 359 | 0.065942 |
| 1 6 5 2 | 2 1 1 1 | 20 13 | 623 | 0.062627 |
| 1 6 5 2 | 2 2 1 1 | 20 14 | 624 | -0.045883 |
| 1 7 5 3 | 2 1 1 1 | 20 16 | 626 | 0.062627 |
| 1 7 5 3 | 2 2 1 1 | 20 17 | 627 | -0.045883 |
| 1 1 5 5 | 2 2 1 1 | 20 20 | 630 | -0.055732 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9666
Printed all single excitations greater than 0.194856
Printed all double excitations greater than 0.045066
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= 0.965860
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.871175 23.705889
2 0.965856 26.282283
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 -105.988208275876602
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.7059 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7808 %
Double Excitation Contribution : 4.2192 %
||T1||/||T2|| : 4.7646
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 1 | 15 | | 0.941718 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 1 2 | 15 6 | 111 | -0.068396 |
| 5 1 5 1 | 1 2 1 2 | 15 7 | 112 | -0.045706 |
| 5 5 5 5 | 1 1 1 1 | 15 15 | 120 | 0.068631 |
| 6 5 2 1 | 1 1 1 2 | 13 7 | 505 | 0.054162 |
| 6 5 2 1 | 2 1 1 2 | 14 7 | 518 | -0.041982 |
| 7 5 3 1 | 1 1 1 2 | 16 7 | 547 | 0.054162 |
| 7 5 3 1 | 2 1 1 2 | 17 7 | 563 | -0.041982 |
| 1 5 5 1 | 2 1 1 2 | 20 7 | 617 | -0.048202 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9540
Printed all single excitations greater than 0.195735
Printed all double excitations greater than 0.041082
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.2823 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9480 %
Double Excitation Contribution : 5.0520 %
||T1||/||T2|| : 4.3352
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 | | 0.930061 |
| 5 5 | 1 1 | 15 | | 0.211744 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 6 6 | 21 | -0.063826 |
| 1 1 1 1 | 2 1 2 2 | 7 6 | 27 | -0.050267 |
| 5 1 5 1 | 1 1 1 2 | 15 6 | 111 | 0.052635 |
| 1 5 5 1 | 1 1 1 2 | 19 7 | 598 | 0.057976 |
| 1 6 5 2 | 1 1 1 1 | 19 13 | 604 | 0.069021 |
| 1 6 5 2 | 1 2 1 1 | 19 14 | 605 | -0.047642 |
| 1 7 5 3 | 1 1 1 1 | 19 16 | 607 | 0.069021 |
| 1 7 5 3 | 1 2 1 1 | 19 17 | 608 | -0.047642 |
| 1 1 5 5 | 2 1 1 1 | 20 19 | 629 | -0.055461 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9694
Printed all single excitations greater than 0.194883
Printed all double excitations greater than 0.044953
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.871175
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.871146 23.705095
Converged root to diff. 0.000029 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -106.082918203477234
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.7051 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7944 %
Double Excitation Contribution : 4.2056 %
||T1||/||T2|| : 4.7726
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 1 | 15 | | 0.941806 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 1 2 | 15 6 | 111 | -0.068292 |
| 5 1 5 1 | 1 2 1 2 | 15 7 | 112 | -0.045637 |
| 5 5 5 5 | 1 1 1 1 | 15 15 | 120 | 0.068446 |
| 6 5 2 1 | 1 1 1 2 | 13 7 | 505 | 0.053993 |
| 6 5 2 1 | 2 1 1 2 | 14 7 | 518 | -0.041938 |
| 7 5 3 1 | 1 1 1 2 | 16 7 | 547 | 0.053993 |
| 7 5 3 1 | 2 1 1 2 | 17 7 | 563 | -0.041938 |
| 1 5 5 1 | 2 1 1 2 | 20 7 | 617 | -0.048130 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9540
Printed all single excitations greater than 0.195749
Printed all double excitations greater than 0.041015
--------------------------
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= 1.005145
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7686363577 20.9156592472
2 0.9473188170 25.7778562977
3 1.0056413434 27.3648929718
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -106.185428083302497
@@ 1 2 -106.006745624042608
@@ 1 3 -105.948423097638894
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.9157 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3784 %
Double Excitation Contribution (+/-): 0.1457 % / 0.4759 %
||T1||/||T2|| : 12.6438
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 | | -0.469314 |
| 5 5 | 1 1 | 15 | | 0.855951 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 1 2 | 15 6 | (+) 111 | -0.019850 |
| 5 1 5 1 | 1 2 1 2 | 15 7 | (-) 112 | 0.017142 |
| 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 505 | 0.016977 |
| 7 5 3 1 | 1 1 1 2 | 16 7 | (-) 547 | 0.016977 |
| 1 5 5 1 | 2 1 1 2 | 20 7 | (-) 617 | -0.018604 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9770
Printed all single excitations greater than 0.199377
Printed all double excitations greater than 0.015769
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.7779 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2246 %
Double Excitation Contribution (+/-): 0.3921 % / 1.3833 %
||T1||/||T2|| : 7.4381
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 | | 0.873985 |
| 5 5 | 1 1 | 15 | | 0.463595 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 1 2 | 15 6 | (-) 111 | 0.049417 |
| 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 505 | 0.028845 |
| 7 5 3 1 | 1 1 1 2 | 16 7 | (-) 547 | 0.028845 |
| 1 6 5 2 | 1 1 1 1 | 19 13 | (-) 604 | -0.035121 |
| 1 7 5 3 | 1 1 1 1 | 19 16 | (-) 607 | -0.035121 |
| 1 1 5 5 | 2 1 1 1 | 20 19 | (-) 629 | -0.028983 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9931
Printed all single excitations greater than 0.198217
Printed all double excitations greater than 0.026649
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.3649 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4884 %
Double Excitation Contribution (+/-): 0.4336 % / 1.0780 %
||T1||/||T2|| : 8.0718
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 | | 0.947565 |
+-----------------------------------------------------------------------------+
| 6 2 5 1 | 1 1 1 2 | 11 3 | (+) 268 | 0.026378 |
| 6 2 5 1 | 1 1 1 2 | 11 3 | (-) 268 | 0.026640 |
| 7 3 5 1 | 1 1 1 2 | 11 3 | (+) 359 | 0.026378 |
| 7 3 5 1 | 1 1 1 2 | 11 3 | (-) 359 | 0.026640 |
| 1 5 5 1 | 2 1 1 2 | 20 7 | (-) 617 | -0.024837 |
| 1 6 5 2 | 2 1 1 1 | 20 13 | (-) 623 | -0.031292 |
| 1 7 5 3 | 2 1 1 1 | 20 16 | (-) 626 | -0.031292 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9504
Printed all single excitations greater than 0.198483
Printed all double excitations greater than 0.024590
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= 1.005641
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.768637 20.915669
2 0.947320 25.777883
3 1.005642 27.364912
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 -105.948422413389480
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.9157 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3784 %
Double Excitation Contribution (+/-): 0.1457 % / 0.4759 %
||T1||/||T2|| : 12.6438
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 | | -0.469315 |
| 5 5 | 1 1 | 15 | | 0.855951 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 1 2 | 15 6 | (+) 111 | -0.019850 |
| 5 1 5 1 | 1 2 1 2 | 15 7 | (-) 112 | 0.017142 |
| 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 505 | 0.016977 |
| 7 5 3 1 | 1 1 1 2 | 16 7 | (-) 547 | 0.016977 |
| 1 5 5 1 | 2 1 1 2 | 20 7 | (-) 617 | -0.018604 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9770
Printed all single excitations greater than 0.199377
Printed all double excitations greater than 0.015769
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.7779 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2246 %
Double Excitation Contribution (+/-): 0.3921 % / 1.3833 %
||T1||/||T2|| : 7.4381
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 | | 0.873985 |
| 5 5 | 1 1 | 15 | | 0.463596 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 1 2 | 15 6 | (-) 111 | 0.049417 |
| 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 505 | 0.028845 |
| 7 5 3 1 | 1 1 1 2 | 16 7 | (-) 547 | 0.028845 |
| 1 6 5 2 | 1 1 1 1 | 19 13 | (-) 604 | -0.035121 |
| 1 7 5 3 | 1 1 1 1 | 19 16 | (-) 607 | -0.035121 |
| 1 1 5 5 | 2 1 1 1 | 20 19 | (-) 629 | -0.028983 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9931
Printed all single excitations greater than 0.198217
Printed all double excitations greater than 0.026649
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.3649 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4884 %
Double Excitation Contribution (+/-): 0.4336 % / 1.0780 %
||T1||/||T2|| : 8.0718
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 | | 0.947565 |
+-----------------------------------------------------------------------------+
| 6 2 5 1 | 1 1 1 2 | 11 3 | (+) 268 | 0.026378 |
| 6 2 5 1 | 1 1 1 2 | 11 3 | (-) 268 | 0.026640 |
| 7 3 5 1 | 1 1 1 2 | 11 3 | (+) 359 | 0.026378 |
| 7 3 5 1 | 1 1 1 2 | 11 3 | (-) 359 | 0.026640 |
| 1 5 5 1 | 2 1 1 2 | 20 7 | (-) 617 | -0.024837 |
| 1 6 5 2 | 2 1 1 1 | 20 13 | (-) 623 | -0.031292 |
| 1 7 5 3 | 2 1 1 1 | 20 16 | (-) 626 | -0.031292 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9504
Printed all single excitations greater than 0.198483
Printed all double excitations greater than 0.024590
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= 0.947320
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.768616 20.915113
2 0.947311 25.777636
Converged root to diff. 0.000009 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -106.006753714828363
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.9151 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3793 %
Double Excitation Contribution (+/-): 0.1454 % / 0.4753 %
||T1||/||T2|| : 12.6536
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 | | -0.469323 |
| 5 5 | 1 1 | 15 | | 0.855958 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 1 2 | 15 6 | (+) 111 | -0.019824 |
| 5 1 5 1 | 1 2 1 2 | 15 7 | (-) 112 | 0.017120 |
| 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 505 | 0.016954 |
| 7 5 3 1 | 1 1 1 2 | 16 7 | (-) 547 | 0.016954 |
| 1 5 5 1 | 2 1 1 2 | 20 7 | (-) 617 | -0.018584 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9770
Printed all single excitations greater than 0.199378
Printed all double excitations greater than 0.015757
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.7776 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2295 %
Double Excitation Contribution (+/-): 0.3909 % / 1.3795 %
||T1||/||T2|| : 7.4486
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 | | 0.874019 |
| 5 5 | 1 1 | 15 | | 0.463586 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 1 2 | 15 6 | (-) 111 | 0.049334 |
| 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 505 | 0.028783 |
| 7 5 3 1 | 1 1 1 2 | 16 7 | (-) 547 | 0.028783 |
| 1 6 5 2 | 1 1 1 1 | 19 13 | (-) 604 | -0.035065 |
| 1 7 5 3 | 1 1 1 1 | 19 16 | (-) 607 | -0.035065 |
| 1 1 5 5 | 2 1 1 1 | 20 19 | (-) 629 | -0.028945 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9931
Printed all single excitations greater than 0.198222
Printed all double excitations greater than 0.026612
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.768616
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.768560 20.913588
Converged root to diff. 0.000056 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -106.185504205413295
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.9136 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3821 %
Double Excitation Contribution (+/-): 0.1445 % / 0.4734 %
||T1||/||T2|| : 12.6825
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 | | -0.469261 |
| 5 5 | 1 1 | 15 | | 0.856024 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 1 2 | 15 6 | (+) 111 | -0.019745 |
| 5 1 5 1 | 1 2 1 2 | 15 7 | (-) 112 | 0.017057 |
| 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 505 | 0.016889 |
| 7 5 3 1 | 1 1 1 2 | 16 7 | (-) 547 | 0.016889 |
| 1 5 5 1 | 2 1 1 2 | 20 7 | (-) 617 | -0.018525 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9770
Printed all single excitations greater than 0.199381
Printed all double excitations greater than 0.015721
*******************************************************************************
--------------------------
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= 1.251001
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6893513423 18.7582042319
2 0.8771447179 23.8683219252
3 1.2494126287 33.9982470771
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -106.264713098669532
@@ 2 2 -106.076919723151690
@@ 2 3 -105.704651812278343
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.7582 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6109 %
Double Excitation Contribution : 4.3891 %
||T1||/||T2|| : 4.6673
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 1 | 11 | | 0.970397 |
+-----------------------------------------------------------------------------+
| 6 5 5 5 | 2 2 1 1 | 12 16 | 207 | -0.044497 |
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.096802 |
| 5 5 2 1 | 2 6 1 1 | 8 6 | 434 | -0.050945 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | 0.065571 |
| 5 5 2 1 | 5 6 1 1 | 11 6 | 437 | -0.046051 |
| 2 5 5 1 | 1 6 1 1 | 14 6 | 440 | -0.058891 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9826
Printed all single excitations greater than 0.195562
Printed all double excitations greater than 0.041901
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.8683 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6173 %
Double Excitation Contribution : 4.3827 %
||T1||/||T2|| : 4.6708
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 | | 0.973299 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 5 2 1 | 3 5 | 55 | 0.046070 |
| 1 1 2 1 | 4 4 1 1 | 8 4 | 47 | -0.081651 |
| 6 5 5 5 | 2 2 1 1 | 12 16 | 207 | 0.045177 |
| 6 1 1 5 | 1 4 1 1 | 1 22 | 667 | -0.044555 |
| 6 1 1 5 | 1 4 2 1 | 4 22 | 670 | -0.049239 |
| 5 1 2 5 | 6 3 1 1 | 12 21 | 663 | 0.059652 |
| 8 1 3 5 | 1 3 1 1 | 13 21 | 664 | -0.043937 |
| 2 1 5 5 | 2 3 1 1 | 15 21 | 666 | 0.062359 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9859
Printed all single excitations greater than 0.195568
Printed all double excitations greater than 0.041870
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 33.9982 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4766 %
Double Excitation Contribution : 5.5234 %
||T1||/||T2|| : 4.1358
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 | | 0.964129 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 3 1 2 | 2 8 | 93 | 0.049176 |
| 2 1 1 1 | 2 3 2 2 | 4 8 | 95 | 0.079648 |
| 1 1 2 1 | 4 2 1 2 | 8 7 | 86 | -0.090318 |
| 6 1 5 1 | 3 2 1 2 | 13 7 | 91 | 0.060182 |
| 1 5 2 5 | 3 3 1 1 | 7 17 | 215 | -0.047827 |
| 6 5 5 5 | 1 2 1 1 | 11 16 | 206 | 0.067023 |
| 5 5 2 1 | 1 5 1 2 | 7 11 | 508 | 0.054565 |
| 8 5 3 1 | 1 6 1 1 | 13 6 | 439 | 0.067911 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9821
Printed all single excitations greater than 0.194398
Printed all double excitations greater than 0.047004
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= 1.249413
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.689351 18.758190
2 0.877144 23.868295
3 1.249413 33.998257
Converged root to diff. -0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -105.704651463572503
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.7582 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6109 %
Double Excitation Contribution : 4.3891 %
||T1||/||T2|| : 4.6673
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 1 | 11 | | 0.970397 |
+-----------------------------------------------------------------------------+
| 6 5 5 5 | 2 2 1 1 | 12 16 | 207 | -0.044497 |
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.096802 |
| 5 5 2 1 | 2 6 1 1 | 8 6 | 434 | -0.050945 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | 0.065571 |
| 5 5 2 1 | 5 6 1 1 | 11 6 | 437 | -0.046051 |
| 2 5 5 1 | 1 6 1 1 | 14 6 | 440 | -0.058891 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9826
Printed all single excitations greater than 0.195562
Printed all double excitations greater than 0.041901
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.8683 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6173 %
Double Excitation Contribution : 4.3827 %
||T1||/||T2|| : 4.6708
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 | | 0.973299 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 5 2 1 | 3 5 | 55 | 0.046070 |
| 1 1 2 1 | 4 4 1 1 | 8 4 | 47 | -0.081651 |
| 6 5 5 5 | 2 2 1 1 | 12 16 | 207 | 0.045177 |
| 6 1 1 5 | 1 4 1 1 | 1 22 | 667 | -0.044555 |
| 6 1 1 5 | 1 4 2 1 | 4 22 | 670 | -0.049239 |
| 5 1 2 5 | 6 3 1 1 | 12 21 | 663 | 0.059652 |
| 8 1 3 5 | 1 3 1 1 | 13 21 | 664 | -0.043937 |
| 2 1 5 5 | 2 3 1 1 | 15 21 | 666 | 0.062360 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9859
Printed all single excitations greater than 0.195568
Printed all double excitations greater than 0.041870
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 33.9983 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4766 %
Double Excitation Contribution : 5.5234 %
||T1||/||T2|| : 4.1358
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 | | 0.964129 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 3 1 2 | 2 8 | 93 | 0.049176 |
| 2 1 1 1 | 2 3 2 2 | 4 8 | 95 | 0.079648 |
| 1 1 2 1 | 4 2 1 2 | 8 7 | 86 | -0.090318 |
| 6 1 5 1 | 3 2 1 2 | 13 7 | 91 | 0.060182 |
| 1 5 2 5 | 3 3 1 1 | 7 17 | 215 | -0.047827 |
| 6 5 5 5 | 1 2 1 1 | 11 16 | 206 | 0.067023 |
| 5 5 2 1 | 1 5 1 2 | 7 11 | 508 | 0.054565 |
| 8 5 3 1 | 1 6 1 1 | 13 6 | 439 | 0.067911 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9821
Printed all single excitations greater than 0.194398
Printed all double excitations greater than 0.047004
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= 0.877144
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.689310 18.757067
2 0.877037 23.865390
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= 0.877037
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.689310 18.757066
2 0.877037 23.865389
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -106.077027508908031
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.7571 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6661 %
Double Excitation Contribution : 4.3339 %
||T1||/||T2|| : 4.6983
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 | | 0.970703 |
+-----------------------------------------------------------------------------+
| 6 5 5 5 | 2 2 1 1 | 12 16 | 207 | -0.044108 |
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.095826 |
| 5 5 2 1 | 2 6 1 1 | 8 6 | 434 | -0.050794 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | 0.064807 |
| 5 5 2 1 | 5 6 1 1 | 11 6 | 437 | -0.045889 |
| 2 5 5 1 | 1 6 1 1 | 14 6 | 440 | -0.058429 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9827
Printed all single excitations greater than 0.195618
Printed all double excitations greater than 0.041636
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.8654 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6777 %
Double Excitation Contribution : 4.3223 %
||T1||/||T2|| : 4.7049
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 | | 0.973627 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 5 2 1 | 3 5 | 55 | 0.045566 |
| 1 1 2 1 | 4 4 1 1 | 8 4 | 47 | -0.080919 |
| 6 5 5 5 | 2 2 1 1 | 12 16 | 207 | 0.044714 |
| 6 1 1 5 | 1 4 1 1 | 1 22 | 667 | -0.044398 |
| 6 1 1 5 | 1 4 2 1 | 4 22 | 670 | -0.048876 |
| 5 1 2 5 | 6 3 1 1 | 12 21 | 663 | 0.059088 |
| 8 1 3 5 | 1 3 1 1 | 13 21 | 664 | -0.043797 |
| 2 1 5 5 | 2 3 1 1 | 15 21 | 666 | 0.061713 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9860
Printed all single excitations greater than 0.195630
Printed all double excitations greater than 0.041580
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.689310
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.689295 18.756678
Converged root to diff. 0.000014 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -106.264769192598308
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.7567 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6896 %
Double Excitation Contribution : 4.3104 %
||T1||/||T2|| : 4.7116
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 | | 0.970832 |
+-----------------------------------------------------------------------------+
| 6 5 5 5 | 2 2 1 1 | 12 16 | 207 | -0.043941 |
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.095414 |
| 5 5 2 1 | 2 6 1 1 | 8 6 | 434 | -0.050726 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | 0.064490 |
| 5 5 2 1 | 5 6 1 1 | 11 6 | 437 | -0.045817 |
| 2 5 5 1 | 1 6 1 1 | 14 6 | 440 | -0.058232 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9827
Printed all single excitations greater than 0.195642
Printed all double excitations greater than 0.041523
*******************************************************************************
--------------------------
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= 1.236319
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5887277509 16.0200970257
2 0.8505710576 23.1452158451
3 1.2351789399 33.6109287028
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -106.365336690072013
@@ 2 2 -106.103493383448225
@@ 2 3 -105.718885501065017
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.0201 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1566 %
Double Excitation Contribution (+/-): 0.1479 % / 0.6955 %
||T1||/||T2|| : 10.8430
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 | | 0.978850 |
+-----------------------------------------------------------------------------+
| 6 5 5 5 | 2 2 1 1 | 12 16 | (-) 207 | 0.018673 |
| 5 5 2 1 | 2 6 1 1 | 8 6 | (-) 434 | 0.020612 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | -0.031358 |
| 5 5 2 1 | 5 6 1 1 | 11 6 | (-) 437 | 0.022814 |
| 2 5 5 1 | 1 6 1 1 | 14 6 | (-) 440 | 0.026533 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9804
Printed all single excitations greater than 0.199155
Printed all double excitations greater than 0.018367
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.1452 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7985 %
Double Excitation Contribution (+/-): 0.2474 % / 0.9541 %
||T1||/||T2|| : 9.0680
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 | | 0.986002 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 5 2 1 | 3 5 | (-) 55 | -0.022944 |
| 6 1 1 5 | 1 4 1 1 | 1 22 | (-) 667 | 0.022094 |
| 6 1 1 5 | 1 4 2 1 | 4 22 | (-) 670 | 0.028286 |
| 5 1 2 5 | 6 3 1 1 | 12 21 | (-) 663 | -0.031672 |
| 2 1 5 5 | 2 3 1 1 | 15 21 | (-) 666 | -0.031398 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9879
Printed all single excitations greater than 0.198795
Printed all double excitations greater than 0.021923
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 33.6109 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5866 %
Double Excitation Contribution (+/-): 0.2029 % / 1.2105 %
||T1||/||T2|| : 8.3516
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 | | 0.980358 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 3 1 2 | 2 8 | (-) 93 | -0.025179 |
| 2 1 1 1 | 2 3 2 2 | 4 8 | (-) 95 | -0.043658 |
| 1 1 2 1 | 4 2 1 2 | 8 7 | (-) 86 | 0.035193 |
| 6 1 5 1 | 3 2 1 2 | 13 7 | (-) 91 | -0.028435 |
| 6 5 5 5 | 1 2 1 1 | 11 16 | (-) 206 | 0.040034 |
| 8 5 3 1 | 1 6 1 1 | 13 6 | (-) 439 | 0.026394 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9839
Printed all single excitations greater than 0.198582
Printed all double excitations greater than 0.023778
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= 1.235179
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.588727 16.020071
2 0.850570 23.145177
3 1.235178 33.610903
Converged root to diff. 0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -105.718886450002046
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.0201 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1566 %
Double Excitation Contribution (+/-): 0.1479 % / 0.6955 %
||T1||/||T2|| : 10.8430
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 | | 0.978850 |
+-----------------------------------------------------------------------------+
| 6 5 5 5 | 2 2 1 1 | 12 16 | (-) 207 | 0.018673 |
| 5 5 2 1 | 2 6 1 1 | 8 6 | (-) 434 | 0.020612 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | -0.031358 |
| 5 5 2 1 | 5 6 1 1 | 11 6 | (-) 437 | 0.022814 |
| 2 5 5 1 | 1 6 1 1 | 14 6 | (-) 440 | 0.026533 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9804
Printed all single excitations greater than 0.199155
Printed all double excitations greater than 0.018367
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.1452 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7985 %
Double Excitation Contribution (+/-): 0.2474 % / 0.9541 %
||T1||/||T2|| : 9.0680
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 | | 0.986002 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 5 2 1 | 3 5 | (-) 55 | -0.022944 |
| 6 1 1 5 | 1 4 1 1 | 1 22 | (-) 667 | 0.022094 |
| 6 1 1 5 | 1 4 2 1 | 4 22 | (-) 670 | 0.028286 |
| 5 1 2 5 | 6 3 1 1 | 12 21 | (-) 663 | -0.031672 |
| 2 1 5 5 | 2 3 1 1 | 15 21 | (-) 666 | -0.031398 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9879
Printed all single excitations greater than 0.198795
Printed all double excitations greater than 0.021923
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 33.6109 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5866 %
Double Excitation Contribution (+/-): 0.2029 % / 1.2105 %
||T1||/||T2|| : 8.3516
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 | | 0.980358 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 3 1 2 | 2 8 | (-) 93 | -0.025179 |
| 2 1 1 1 | 2 3 2 2 | 4 8 | (-) 95 | -0.043658 |
| 1 1 2 1 | 4 2 1 2 | 8 7 | (-) 86 | 0.035193 |
| 6 1 5 1 | 3 2 1 2 | 13 7 | (-) 91 | -0.028435 |
| 6 5 5 5 | 1 2 1 1 | 11 16 | (-) 206 | 0.040034 |
| 8 5 3 1 | 1 6 1 1 | 13 6 | (-) 439 | 0.026394 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9839
Printed all single excitations greater than 0.198582
Printed all double excitations greater than 0.023778
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= 0.850570
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.588657 16.018174
2 0.850481 23.142763
Converged root to diff. 0.000089 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -106.103583532913831
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.0182 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1660 %
Double Excitation Contribution (+/-): 0.1462 % / 0.6878 %
||T1||/||T2|| : 10.9042
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 | | 0.978929 |
+-----------------------------------------------------------------------------+
| 6 5 5 5 | 2 2 1 1 | 12 16 | (-) 207 | 0.018485 |
| 5 5 2 1 | 2 6 1 1 | 8 6 | (-) 434 | 0.020553 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | -0.031039 |
| 5 5 2 1 | 5 6 1 1 | 11 6 | (-) 437 | 0.022741 |
| 2 5 5 1 | 1 6 1 1 | 14 6 | (-) 440 | 0.026327 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9804
Printed all single excitations greater than 0.199164
Printed all double excitations greater than 0.018265
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.1428 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8156 %
Double Excitation Contribution (+/-): 0.2435 % / 0.9409 %
||T1||/||T2|| : 9.1341
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 | | 0.986082 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 5 2 1 | 3 5 | (-) 55 | -0.022673 |
| 6 1 1 5 | 1 4 1 1 | 1 22 | (-) 667 | 0.022023 |
| 6 1 1 5 | 1 4 2 1 | 4 22 | (-) 670 | 0.028106 |
| 5 1 2 5 | 6 3 1 1 | 12 21 | (-) 663 | -0.031385 |
| 8 1 3 5 | 1 3 1 1 | 13 21 | (-) 664 | 0.021810 |
| 2 1 5 5 | 2 3 1 1 | 15 21 | (-) 666 | -0.031086 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9882
Printed all single excitations greater than 0.198812
Printed all double excitations greater than 0.021766
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.588657
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.588626 16.017334
Converged root to diff. 0.000031 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -106.365438242629892
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.0173 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1713 %
Double Excitation Contribution (+/-): 0.1453 % / 0.6833 %
||T1||/||T2|| : 10.9397
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 | | 0.978980 |
+-----------------------------------------------------------------------------+
| 6 5 5 5 | 2 2 1 1 | 12 16 | (-) 207 | 0.018390 |
| 5 5 2 1 | 2 6 1 1 | 8 6 | (-) 434 | 0.020519 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | -0.030849 |
| 5 5 2 1 | 5 6 1 1 | 11 6 | (-) 437 | 0.022694 |
| 2 5 5 1 | 1 6 1 1 | 14 6 | (-) 440 | 0.026205 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9805
Printed all single excitations greater than 0.199170
Printed all double excitations greater than 0.018206
*******************************************************************************
--------------------------
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= 1.251001
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6893513423 18.7582042319
2 0.8771447179 23.8683219252
3 1.2494126287 33.9982470771
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -106.264713098669532
@@ 3 2 -106.076919723151690
@@ 3 3 -105.704651812278328
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.7582 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6109 %
Double Excitation Contribution : 4.3891 %
||T1||/||T2|| : 4.6673
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 1 | 11 | | 0.970397 |
+-----------------------------------------------------------------------------+
| 7 5 5 5 | 2 2 1 1 | 12 16 | 207 | -0.044497 |
| 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.065571 |
| 5 5 3 1 | 1 6 1 1 | 8 6 | 434 | -0.046051 |
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | 0.096802 |
| 5 5 3 1 | 4 6 1 1 | 11 6 | 437 | -0.050945 |
| 3 5 5 1 | 1 6 1 1 | 14 6 | 440 | -0.058891 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9826
Printed all single excitations greater than 0.195562
Printed all double excitations greater than 0.041901
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.8683 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6173 %
Double Excitation Contribution : 4.3827 %
||T1||/||T2|| : 4.6708
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 | | 0.973299 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 5 2 1 | 3 5 | 55 | 0.046070 |
| 1 1 3 1 | 3 4 1 1 | 8 4 | 47 | -0.081651 |
| 7 5 5 5 | 2 2 1 1 | 12 16 | 207 | 0.045177 |
| 7 1 1 5 | 1 4 1 1 | 1 22 | 667 | -0.043937 |
| 7 1 1 5 | 1 4 2 1 | 4 22 | 670 | -0.049239 |
| 5 1 3 5 | 5 3 1 1 | 12 21 | 663 | 0.062359 |
| 5 1 3 5 | 6 3 1 1 | 13 21 | 664 | -0.044555 |
| 3 1 5 5 | 2 3 1 1 | 15 21 | 666 | 0.059652 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9859
Printed all single excitations greater than 0.195568
Printed all double excitations greater than 0.041870
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 33.9982 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4766 %
Double Excitation Contribution : 5.5234 %
||T1||/||T2|| : 4.1358
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 | | 0.964129 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 4 1 2 | 2 9 | 106 | -0.090318 |
| 1 1 3 1 | 2 4 1 2 | 7 9 | 111 | 0.049176 |
| 1 1 3 1 | 4 4 1 2 | 9 9 | 113 | 0.060182 |
| 7 1 5 1 | 1 4 1 2 | 11 9 | 115 | 0.079648 |
| 1 5 3 5 | 2 3 1 1 | 7 17 | 215 | -0.047827 |
| 7 5 5 5 | 1 2 1 1 | 11 16 | 206 | 0.067023 |
| 5 5 3 1 | 6 6 1 1 | 13 6 | 439 | 0.067911 |
| 3 5 5 1 | 2 6 1 2 | 15 12 | 531 | 0.054565 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9821
Printed all single excitations greater than 0.194398
Printed all double excitations greater than 0.047004
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= 1.249413
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.689351 18.758190
2 0.877144 23.868295
3 1.249413 33.998257
Converged root to diff. -0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -105.704651463572503
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.7582 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6109 %
Double Excitation Contribution : 4.3891 %
||T1||/||T2|| : 4.6673
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 1 | 11 | | 0.970397 |
+-----------------------------------------------------------------------------+
| 7 5 5 5 | 2 2 1 1 | 12 16 | 207 | -0.044497 |
| 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.065571 |
| 5 5 3 1 | 1 6 1 1 | 8 6 | 434 | -0.046051 |
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | 0.096802 |
| 5 5 3 1 | 4 6 1 1 | 11 6 | 437 | -0.050945 |
| 3 5 5 1 | 1 6 1 1 | 14 6 | 440 | -0.058891 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9826
Printed all single excitations greater than 0.195562
Printed all double excitations greater than 0.041901
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.8683 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6173 %
Double Excitation Contribution : 4.3827 %
||T1||/||T2|| : 4.6708
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 | | 0.973299 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 5 2 1 | 3 5 | 55 | 0.046070 |
| 1 1 3 1 | 3 4 1 1 | 8 4 | 47 | -0.081651 |
| 7 5 5 5 | 2 2 1 1 | 12 16 | 207 | 0.045177 |
| 7 1 1 5 | 1 4 1 1 | 1 22 | 667 | -0.043937 |
| 7 1 1 5 | 1 4 2 1 | 4 22 | 670 | -0.049239 |
| 5 1 3 5 | 5 3 1 1 | 12 21 | 663 | 0.062360 |
| 5 1 3 5 | 6 3 1 1 | 13 21 | 664 | -0.044555 |
| 3 1 5 5 | 2 3 1 1 | 15 21 | 666 | 0.059652 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9859
Printed all single excitations greater than 0.195568
Printed all double excitations greater than 0.041870
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 33.9983 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4766 %
Double Excitation Contribution : 5.5234 %
||T1||/||T2|| : 4.1358
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 | | 0.964129 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 4 1 2 | 2 9 | 106 | -0.090318 |
| 1 1 3 1 | 2 4 1 2 | 7 9 | 111 | 0.049176 |
| 1 1 3 1 | 4 4 1 2 | 9 9 | 113 | 0.060182 |
| 7 1 5 1 | 1 4 1 2 | 11 9 | 115 | 0.079648 |
| 1 5 3 5 | 2 3 1 1 | 7 17 | 215 | -0.047827 |
| 7 5 5 5 | 1 2 1 1 | 11 16 | 206 | 0.067023 |
| 5 5 3 1 | 6 6 1 1 | 13 6 | 439 | 0.067911 |
| 3 5 5 1 | 2 6 1 2 | 15 12 | 531 | 0.054565 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9821
Printed all single excitations greater than 0.194398
Printed all double excitations greater than 0.047004
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= 0.877144
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.689310 18.757067
2 0.877037 23.865390
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= 0.877037
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.689310 18.757066
2 0.877037 23.865389
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -106.077027508908031
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.7571 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6661 %
Double Excitation Contribution : 4.3339 %
||T1||/||T2|| : 4.6983
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 | | 0.970703 |
+-----------------------------------------------------------------------------+
| 7 5 5 5 | 2 2 1 1 | 12 16 | 207 | -0.044108 |
| 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.064807 |
| 5 5 3 1 | 1 6 1 1 | 8 6 | 434 | -0.045889 |
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | 0.095826 |
| 5 5 3 1 | 4 6 1 1 | 11 6 | 437 | -0.050794 |
| 3 5 5 1 | 1 6 1 1 | 14 6 | 440 | -0.058429 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9827
Printed all single excitations greater than 0.195618
Printed all double excitations greater than 0.041636
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.8654 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6777 %
Double Excitation Contribution : 4.3223 %
||T1||/||T2|| : 4.7049
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 | | 0.973627 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 5 2 1 | 3 5 | 55 | 0.045566 |
| 1 1 3 1 | 3 4 1 1 | 8 4 | 47 | -0.080919 |
| 7 5 5 5 | 2 2 1 1 | 12 16 | 207 | 0.044714 |
| 7 1 1 5 | 1 4 1 1 | 1 22 | 667 | -0.043797 |
| 7 1 1 5 | 1 4 2 1 | 4 22 | 670 | -0.048876 |
| 5 1 3 5 | 5 3 1 1 | 12 21 | 663 | 0.061713 |
| 5 1 3 5 | 6 3 1 1 | 13 21 | 664 | -0.044398 |
| 3 1 5 5 | 2 3 1 1 | 15 21 | 666 | 0.059088 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9860
Printed all single excitations greater than 0.195630
Printed all double excitations greater than 0.041580
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.689310
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.689295 18.756678
Converged root to diff. 0.000014 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -106.264769192598308
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.7567 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6896 %
Double Excitation Contribution : 4.3104 %
||T1||/||T2|| : 4.7116
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 | | 0.970832 |
+-----------------------------------------------------------------------------+
| 7 5 5 5 | 2 2 1 1 | 12 16 | 207 | -0.043941 |
| 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.064490 |
| 5 5 3 1 | 1 6 1 1 | 8 6 | 434 | -0.045817 |
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | 0.095414 |
| 5 5 3 1 | 4 6 1 1 | 11 6 | 437 | -0.050726 |
| 3 5 5 1 | 1 6 1 1 | 14 6 | 440 | -0.058232 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9827
Printed all single excitations greater than 0.195642
Printed all double excitations greater than 0.041523
*******************************************************************************
--------------------------
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= 1.236319
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5887277509 16.0200970257
2 0.8505710576 23.1452158451
3 1.2351789399 33.6109287028
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -106.365336690072013
@@ 3 2 -106.103493383448210
@@ 3 3 -105.718885501065003
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.0201 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1566 %
Double Excitation Contribution (+/-): 0.1479 % / 0.6955 %
||T1||/||T2|| : 10.8430
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 | | 0.978850 |
+-----------------------------------------------------------------------------+
| 7 5 5 5 | 2 2 1 1 | 12 16 | (-) 207 | 0.018673 |
| 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.031358 |
| 5 5 3 1 | 1 6 1 1 | 8 6 | (-) 434 | 0.022814 |
| 5 5 3 1 | 4 6 1 1 | 11 6 | (-) 437 | 0.020612 |
| 3 5 5 1 | 1 6 1 1 | 14 6 | (-) 440 | 0.026533 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9804
Printed all single excitations greater than 0.199155
Printed all double excitations greater than 0.018367
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.1452 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7985 %
Double Excitation Contribution (+/-): 0.2474 % / 0.9541 %
||T1||/||T2|| : 9.0680
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 | | 0.986002 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 5 2 1 | 3 5 | (-) 55 | -0.022944 |
| 7 1 1 5 | 1 4 2 1 | 4 22 | (-) 670 | 0.028286 |
| 5 1 3 5 | 5 3 1 1 | 12 21 | (-) 663 | -0.031398 |
| 5 1 3 5 | 6 3 1 1 | 13 21 | (-) 664 | 0.022094 |
| 3 1 5 5 | 2 3 1 1 | 15 21 | (-) 666 | -0.031672 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9879
Printed all single excitations greater than 0.198795
Printed all double excitations greater than 0.021923
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 33.6109 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5866 %
Double Excitation Contribution (+/-): 0.2029 % / 1.2105 %
||T1||/||T2|| : 8.3516
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 | | 0.980358 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 4 1 2 | 2 9 | (-) 106 | 0.035193 |
| 1 1 3 1 | 2 4 1 2 | 7 9 | (-) 111 | -0.025179 |
| 1 1 3 1 | 4 4 1 2 | 9 9 | (-) 113 | -0.028435 |
| 7 1 5 1 | 1 4 1 2 | 11 9 | (-) 115 | -0.043658 |
| 7 5 5 5 | 1 2 1 1 | 11 16 | (-) 206 | 0.040034 |
| 5 5 3 1 | 6 6 1 1 | 13 6 | (-) 439 | 0.026394 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9839
Printed all single excitations greater than 0.198582
Printed all double excitations greater than 0.023778
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= 1.235179
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.588727 16.020071
2 0.850570 23.145177
3 1.235178 33.610903
Converged root to diff. 0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -105.718886450002046
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.0201 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1566 %
Double Excitation Contribution (+/-): 0.1479 % / 0.6955 %
||T1||/||T2|| : 10.8430
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 | | 0.978850 |
+-----------------------------------------------------------------------------+
| 7 5 5 5 | 2 2 1 1 | 12 16 | (-) 207 | 0.018673 |
| 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.031358 |
| 5 5 3 1 | 1 6 1 1 | 8 6 | (-) 434 | 0.022814 |
| 5 5 3 1 | 4 6 1 1 | 11 6 | (-) 437 | 0.020612 |
| 3 5 5 1 | 1 6 1 1 | 14 6 | (-) 440 | 0.026533 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9804
Printed all single excitations greater than 0.199155
Printed all double excitations greater than 0.018367
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.1452 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7985 %
Double Excitation Contribution (+/-): 0.2474 % / 0.9541 %
||T1||/||T2|| : 9.0680
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 | | 0.986002 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 5 2 1 | 3 5 | (-) 55 | -0.022944 |
| 7 1 1 5 | 1 4 2 1 | 4 22 | (-) 670 | 0.028286 |
| 5 1 3 5 | 5 3 1 1 | 12 21 | (-) 663 | -0.031398 |
| 5 1 3 5 | 6 3 1 1 | 13 21 | (-) 664 | 0.022094 |
| 3 1 5 5 | 2 3 1 1 | 15 21 | (-) 666 | -0.031672 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9879
Printed all single excitations greater than 0.198795
Printed all double excitations greater than 0.021923
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 33.6109 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5866 %
Double Excitation Contribution (+/-): 0.2029 % / 1.2105 %
||T1||/||T2|| : 8.3516
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 | | 0.980358 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 4 1 2 | 2 9 | (-) 106 | 0.035193 |
| 1 1 3 1 | 2 4 1 2 | 7 9 | (-) 111 | -0.025179 |
| 1 1 3 1 | 4 4 1 2 | 9 9 | (-) 113 | -0.028435 |
| 7 1 5 1 | 1 4 1 2 | 11 9 | (-) 115 | -0.043658 |
| 7 5 5 5 | 1 2 1 1 | 11 16 | (-) 206 | 0.040034 |
| 5 5 3 1 | 6 6 1 1 | 13 6 | (-) 439 | 0.026394 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9839
Printed all single excitations greater than 0.198582
Printed all double excitations greater than 0.023778
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= 0.850570
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.588657 16.018174
2 0.850481 23.142763
Converged root to diff. 0.000089 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -106.103583532913831
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.0182 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1660 %
Double Excitation Contribution (+/-): 0.1462 % / 0.6878 %
||T1||/||T2|| : 10.9042
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 | | 0.978929 |
+-----------------------------------------------------------------------------+
| 7 5 5 5 | 2 2 1 1 | 12 16 | (-) 207 | 0.018485 |
| 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.031039 |
| 5 5 3 1 | 1 6 1 1 | 8 6 | (-) 434 | 0.022741 |
| 5 5 3 1 | 4 6 1 1 | 11 6 | (-) 437 | 0.020553 |
| 3 5 5 1 | 1 6 1 1 | 14 6 | (-) 440 | 0.026327 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9804
Printed all single excitations greater than 0.199164
Printed all double excitations greater than 0.018265
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.1428 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8156 %
Double Excitation Contribution (+/-): 0.2435 % / 0.9409 %
||T1||/||T2|| : 9.1341
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 | | 0.986082 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 5 2 1 | 3 5 | (-) 55 | -0.022673 |
| 7 1 1 5 | 1 4 1 1 | 1 22 | (-) 667 | 0.021810 |
| 7 1 1 5 | 1 4 2 1 | 4 22 | (-) 670 | 0.028106 |
| 5 1 3 5 | 5 3 1 1 | 12 21 | (-) 663 | -0.031086 |
| 5 1 3 5 | 6 3 1 1 | 13 21 | (-) 664 | 0.022023 |
| 3 1 5 5 | 2 3 1 1 | 15 21 | (-) 666 | -0.031385 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9882
Printed all single excitations greater than 0.198812
Printed all double excitations greater than 0.021766
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.588657
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.588626 16.017334
Converged root to diff. 0.000031 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -106.365438242629878
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.0173 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1713 %
Double Excitation Contribution (+/-): 0.1453 % / 0.6833 %
||T1||/||T2|| : 10.9397
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 | | 0.978980 |
+-----------------------------------------------------------------------------+
| 7 5 5 5 | 2 2 1 1 | 12 16 | (-) 207 | 0.018390 |
| 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.030849 |
| 5 5 3 1 | 1 6 1 1 | 8 6 | (-) 434 | 0.022694 |
| 5 5 3 1 | 4 6 1 1 | 11 6 | (-) 437 | 0.020519 |
| 3 5 5 1 | 1 6 1 1 | 14 6 | (-) 440 | 0.026205 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9805
Printed all single excitations greater than 0.199170
Printed all double excitations greater than 0.018206
*******************************************************************************
--------------------------
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= 1.292083
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.1602654242 31.5724282445
2 1.1648701488 31.6977291749
3 1.2211854416 33.2301462430
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -105.793799016766599
@@ 4 2 -105.789194292160602
@@ 4 3 -105.732878999404491
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 31.5724 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1497 %
Double Excitation Contribution : 3.8503 %
||T1||/||T2|| : 4.9972
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 | | 0.693347 |
| 3 2 | 1 1 | 3 | | 0.693347 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 3 2 2 | 2 8 | 220 | 0.043003 |
| 3 1 2 1 | 2 3 1 2 | 4 8 | 222 | 0.041356 |
| 4 3 1 3 | 1 2 2 1 | 2 14 | 262 | 0.043003 |
| 8 3 5 3 | 1 1 1 1 | 7 13 | 260 | 0.041356 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9842
Printed all single excitations greater than 0.196112
Printed all double excitations greater than 0.039244
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 31.6977 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9630 %
Double Excitation Contribution : 4.0370 %
||T1||/||T2|| : 4.8755
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 | | -0.692686 |
| 3 2 | 1 1 | 3 | | 0.692686 |
+-----------------------------------------------------------------------------+
| 7 2 5 1 | 1 1 1 2 | 11 3 | 37 | 0.042508 |
| 3 6 1 5 | 1 1 2 1 | 3 11 | 133 | -0.042508 |
| 3 6 5 1 | 1 1 1 2 | 14 4 | 368 | -0.043594 |
| 7 2 1 5 | 1 1 2 1 | 4 14 | 508 | 0.043594 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9834
Printed all single excitations greater than 0.195921
Printed all double excitations greater than 0.040185
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 33.2301 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.4439 %
Double Excitation Contribution : 99.5561 %
||T1||/||T2|| : 0.0668
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 | | -0.052441 |
| 8 5 | 1 1 | 7 | | 0.039744 |
+-----------------------------------------------------------------------------+
| 7 6 5 5 | 1 1 1 1 | 11 11 | 141 | -0.716619 |
| 7 6 1 1 | 1 1 2 2 | 4 4 | 358 | 0.634190 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9592
Printed all single excitations greater than 0.013326
Printed all double excitations greater than 0.199556
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= 1.221185
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.160286 31.572981
2 1.164891 31.698288
3 1.222571 33.267850
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= 1.222571
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.160286 31.572979
2 1.164891 31.698286
3 1.222544 33.267127
Converged root to diff. 0.000027 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -105.731519996724487
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 31.5730 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1617 %
Double Excitation Contribution : 3.8383 %
||T1||/||T2|| : 5.0053
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 | | 0.693390 |
| 3 2 | 1 1 | 3 | | 0.693390 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 3 2 2 | 2 8 | 220 | 0.042942 |
| 3 1 2 1 | 2 3 1 2 | 4 8 | 222 | 0.041292 |
| 4 3 1 3 | 1 2 2 1 | 2 14 | 262 | 0.042942 |
| 8 3 5 3 | 1 1 1 1 | 7 13 | 260 | 0.041292 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9842
Printed all single excitations greater than 0.196124
Printed all double excitations greater than 0.039183
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 31.6983 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9766 %
Double Excitation Contribution : 4.0234 %
||T1||/||T2|| : 4.8841
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 | | -0.692735 |
| 3 2 | 1 1 | 3 | | 0.692735 |
+-----------------------------------------------------------------------------+
| 7 2 5 1 | 1 1 1 2 | 11 3 | 37 | 0.042329 |
| 3 6 1 5 | 1 1 2 1 | 3 11 | 133 | -0.042329 |
| 3 6 5 1 | 1 1 1 2 | 14 4 | 368 | -0.043439 |
| 7 2 1 5 | 1 1 2 1 | 4 14 | 508 | 0.043439 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9834
Printed all single excitations greater than 0.195935
Printed all double excitations greater than 0.040117
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 33.2671 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.4459 %
Double Excitation Contribution : 99.5541 %
||T1||/||T2|| : 0.0669
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 2 | | -0.052600 |
| 8 5 | 1 1 | 7 | | 0.039817 |
+-----------------------------------------------------------------------------+
| 7 6 5 5 | 1 1 1 1 | 11 11 | 141 | -0.716730 |
| 7 6 1 1 | 1 1 2 2 | 4 4 | 358 | 0.633821 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9591
Printed all single excitations greater than 0.013355
Printed all double excitations greater than 0.199554
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.164891
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.160302 31.573430
2 1.164907 31.698742
Converged root to diff. -0.000017 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -105.789157053591538
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 31.5734 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1709 %
Double Excitation Contribution : 3.8291 %
||T1||/||T2|| : 5.0116
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 | | 0.693423 |
| 3 2 | 1 1 | 3 | | 0.693423 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 3 2 2 | 2 8 | 220 | 0.042899 |
| 3 1 2 1 | 2 3 1 2 | 4 8 | 222 | 0.041250 |
| 4 3 1 3 | 1 2 2 1 | 2 14 | 262 | 0.042899 |
| 8 3 5 3 | 1 1 1 1 | 7 13 | 260 | 0.041250 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9843
Printed all single excitations greater than 0.196134
Printed all double excitations greater than 0.039136
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 31.6987 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9875 %
Double Excitation Contribution : 4.0125 %
||T1||/||T2|| : 4.8910
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 | | -0.692774 |
| 3 2 | 1 1 | 3 | | 0.692774 |
+-----------------------------------------------------------------------------+
| 7 2 5 1 | 1 1 1 2 | 11 3 | 37 | 0.042190 |
| 3 6 1 5 | 1 1 2 1 | 3 11 | 133 | -0.042190 |
| 3 6 5 1 | 1 1 1 2 | 14 4 | 368 | -0.043288 |
| 7 2 1 5 | 1 1 2 1 | 4 14 | 508 | 0.043288 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9835
Printed all single excitations greater than 0.195946
Printed all double excitations greater than 0.040063
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.160302
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.160302 31.573436
Converged root to diff. -0.000000 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -105.793761984915292
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 31.5734 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1709 %
Double Excitation Contribution : 3.8291 %
||T1||/||T2|| : 5.0116
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 | | 0.693423 |
| 3 2 | 1 1 | 3 | | 0.693423 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 3 2 2 | 2 8 | 220 | 0.042899 |
| 3 1 2 1 | 2 3 1 2 | 4 8 | 222 | 0.041250 |
| 4 3 1 3 | 1 2 2 1 | 2 14 | 262 | 0.042899 |
| 8 3 5 3 | 1 1 1 1 | 7 13 | 260 | 0.041250 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9843
Printed all single excitations greater than 0.196134
Printed all double excitations greater than 0.039136
*******************************************************************************
--------------------------
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= 1.264590
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.1405609225 31.0362414761
2 1.1665473399 31.7433678665
3 1.1932956328 32.4712259414
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -105.813503518537587
@@ 4 2 -105.787517101055300
@@ 4 3 -105.760768808162155
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 31.0362 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9125 %
Double Excitation Contribution (+/-): 0.1949 % / 0.8926 %
||T1||/||T2|| : 9.5370
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 | | 0.703166 |
| 3 2 | 1 1 | 3 | | 0.703166 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.004218 |
| 3 2 1 1 | 2 1 2 1 | 4 1 | (-) 4 | -0.004684 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 14 | -0.004218 |
| 3 2 1 1 | 2 1 2 2 | 4 3 | (-) 30 | -0.004900 |
| 3 2 1 1 | 1 2 1 2 | 1 4 | (-) 40 | 0.004684 |
| 3 2 1 1 | 1 2 2 2 | 3 4 | (-) 42 | 0.004900 |
| 4 2 2 1 | 1 1 1 2 | 5 3 | (-) 31 | 0.004861 |
| 1 2 3 1 | 2 1 1 1 | 7 1 | (-) 7 | 0.009238 |
| 1 2 3 1 | 5 1 1 1 | 10 1 | (+) 10 | 0.006185 |
| 1 2 3 1 | 5 1 1 1 | 10 1 | (-) 10 | -0.011882 |
| 1 2 3 1 | 1 1 1 2 | 6 3 | (-) 32 | -0.008007 |
| 1 2 3 1 | 5 1 1 2 | 10 3 | (-) 36 | -0.004629 |
| 7 2 5 1 | 1 1 1 1 | 11 1 | (+) 11 | 0.007538 |
| 7 2 5 1 | 1 1 1 1 | 11 1 | (-) 11 | -0.012477 |
| 7 2 5 1 | 2 1 1 1 | 12 1 | (+) 12 | -0.004657 |
| 7 2 5 1 | 2 1 1 1 | 12 1 | (-) 12 | 0.009179 |
| 7 2 5 1 | 1 1 1 2 | 11 3 | (-) 37 | -0.018667 |
| 7 2 5 1 | 2 1 1 2 | 12 3 | (-) 38 | 0.008537 |
| 3 1 1 2 | 1 1 1 1 | 1 5 | (+) 53 | 0.006185 |
| 3 1 1 2 | 1 1 1 1 | 1 5 | (-) 53 | 0.011882 |
| 3 1 1 2 | 1 1 2 1 | 3 5 | (-) 55 | 0.004629 |
| 3 1 1 2 | 1 2 2 1 | 3 6 | (-) 68 | -0.004861 |
| 3 1 1 2 | 1 3 2 1 | 3 7 | (-) 81 | 0.008007 |
| 3 1 1 2 | 1 4 1 1 | 1 8 | (-) 92 | 0.009238 |
| 1 1 3 2 | 1 1 1 1 | 6 5 | (-) 58 | 0.004264 |
| 1 1 3 2 | 2 3 1 1 | 7 7 | (-) 85 | 0.007189 |
| 1 1 3 2 | 5 3 1 1 | 10 7 | (-) 88 | -0.004264 |
| 1 1 3 2 | 1 4 1 1 | 6 8 | (+) 97 | 0.008786 |
| 1 1 3 2 | 1 4 1 1 | 6 8 | (-) 97 | 0.007189 |
| 7 1 5 2 | 1 2 1 1 | 11 6 | (+) 76 | -0.005936 |
| 7 1 5 2 | 1 3 1 1 | 11 7 | (+) 89 | 0.012361 |
| 7 1 5 2 | 1 3 1 1 | 11 7 | (-) 89 | -0.015587 |
| 7 1 5 2 | 2 3 1 1 | 12 7 | (-) 90 | 0.004248 |
| 3 6 1 5 | 1 1 1 1 | 1 11 | (+) 131 | 0.007538 |
| 3 6 1 5 | 1 1 1 1 | 1 11 | (-) 131 | 0.012477 |
| 3 6 1 5 | 1 1 2 1 | 3 11 | (-) 133 | 0.018667 |
| 3 6 1 5 | 1 2 1 1 | 1 12 | (+) 144 | -0.004657 |
| 3 6 1 5 | 1 2 1 1 | 1 12 | (-) 144 | -0.009179 |
| 3 6 1 5 | 1 2 2 1 | 3 12 | (-) 146 | -0.008537 |
| 4 6 2 5 | 1 1 1 1 | 5 11 | (+) 135 | -0.005936 |
| 1 6 3 5 | 1 1 1 1 | 6 11 | (+) 136 | 0.012361 |
| 1 6 3 5 | 1 1 1 1 | 6 11 | (-) 136 | 0.015587 |
| 1 6 3 5 | 1 2 1 1 | 6 12 | (-) 149 | -0.004248 |
| 4 1 1 1 | 1 2 1 2 | 1 7 | (+) 212 | 0.004251 |
| 4 1 1 1 | 1 2 1 2 | 1 7 | (-) 212 | 0.007593 |
| 4 1 1 1 | 1 2 2 2 | 2 7 | (+) 213 | -0.004738 |
| 4 1 1 1 | 1 3 2 2 | 2 8 | (-) 220 | -0.017416 |
| 4 1 1 1 | 1 4 1 2 | 1 9 | (-) 226 | 0.004630 |
| 4 1 1 1 | 1 4 2 2 | 2 9 | (-) 227 | 0.005439 |
| 3 1 2 1 | 2 2 1 2 | 4 7 | (+) 215 | -0.014474 |
| 3 1 2 1 | 2 2 1 2 | 4 7 | (-) 215 | 0.018088 |
| 3 1 2 1 | 1 3 1 2 | 3 8 | (-) 221 | 0.004472 |
| 3 1 2 1 | 2 3 1 2 | 4 8 | (-) 222 | -0.015661 |
| 2 1 3 1 | 2 1 1 2 | 6 6 | (+) 210 | 0.005208 |
| 2 1 3 1 | 1 2 1 2 | 5 7 | (-) 216 | 0.012455 |
| 2 1 3 1 | 2 2 1 2 | 6 7 | (-) 217 | 0.004357 |
| 2 1 3 1 | 2 3 1 2 | 6 8 | (+) 224 | 0.012877 |
| 2 1 3 1 | 2 3 1 2 | 6 8 | (-) 224 | -0.020132 |
| 8 1 5 1 | 1 1 1 2 | 7 6 | (-) 211 | 0.007044 |
| 8 1 5 1 | 1 2 1 2 | 7 7 | (-) 218 | -0.004336 |
| 8 1 5 1 | 1 3 1 2 | 7 8 | (+) 225 | 0.006133 |
| 8 1 5 1 | 1 3 1 2 | 7 8 | (-) 225 | -0.009782 |
| 3 2 2 2 | 2 2 1 1 | 4 12 | (+) 250 | 0.005208 |
| 2 2 3 2 | 1 2 1 1 | 5 12 | (-) 251 | 0.007044 |
| 2 2 3 2 | 2 2 1 1 | 6 12 | (+) 252 | -0.004251 |
| 2 2 3 2 | 2 2 1 1 | 6 12 | (-) 252 | -0.007593 |
| 8 2 5 2 | 1 2 1 1 | 7 12 | (+) 253 | -0.004738 |
| 4 3 1 3 | 1 1 2 1 | 2 13 | (+) 255 | -0.014474 |
| 4 3 1 3 | 1 1 2 1 | 2 13 | (-) 255 | 0.018088 |
| 4 3 1 3 | 1 2 2 1 | 2 14 | (-) 262 | -0.017416 |
| 3 3 2 3 | 1 1 1 1 | 3 13 | (-) 256 | 0.012455 |
| 3 3 2 3 | 2 1 1 1 | 4 13 | (-) 257 | -0.004357 |
| 3 3 2 3 | 1 2 1 1 | 3 14 | (-) 263 | 0.004472 |
| 3 3 2 3 | 2 2 1 1 | 4 14 | (+) 264 | 0.012877 |
| 3 3 2 3 | 2 2 1 1 | 4 14 | (-) 264 | -0.020132 |
| 2 3 3 3 | 1 1 1 1 | 5 13 | (-) 258 | -0.004336 |
| 2 3 3 3 | 1 2 1 1 | 5 14 | (+) 265 | 0.006133 |
| 2 3 3 3 | 1 2 1 1 | 5 14 | (-) 265 | -0.009782 |
| 2 3 3 3 | 2 2 1 1 | 6 14 | (-) 266 | 0.004630 |
| 8 3 5 3 | 1 1 1 1 | 7 13 | (-) 260 | -0.015661 |
| 8 3 5 3 | 1 2 1 1 | 7 14 | (-) 267 | -0.005439 |
| 8 6 2 1 | 1 1 1 2 | 7 4 | (-) 361 | -0.005235 |
| 5 6 3 1 | 1 1 1 2 | 8 4 | (-) 362 | -0.005444 |
| 3 6 5 1 | 1 1 1 1 | 14 1 | (-) 323 | 0.005302 |
| 3 6 5 1 | 1 2 1 1 | 14 2 | (-) 338 | -0.004703 |
| 3 6 5 1 | 1 1 1 2 | 14 4 | (-) 368 | 0.020254 |
| 3 6 5 1 | 1 2 1 2 | 14 5 | (-) 383 | -0.009998 |
| 7 5 1 2 | 1 2 2 1 | 4 8 | (-) 418 | 0.005235 |
| 7 5 1 2 | 1 3 2 1 | 4 9 | (-) 433 | 0.005444 |
| 3 5 5 2 | 1 1 1 1 | 14 7 | (-) 413 | 0.004398 |
| 3 5 5 2 | 1 2 1 1 | 14 8 | (-) 428 | 0.004503 |
| 7 2 1 5 | 1 1 1 1 | 1 14 | (-) 505 | -0.005302 |
| 7 2 1 5 | 2 1 1 1 | 2 14 | (-) 506 | 0.004703 |
| 7 2 1 5 | 1 1 2 1 | 4 14 | (-) 508 | -0.020254 |
| 7 2 1 5 | 2 1 2 1 | 5 14 | (-) 509 | 0.009998 |
| 8 2 2 5 | 1 1 1 1 | 7 14 | (-) 511 | -0.004503 |
| 5 2 3 5 | 6 1 1 1 | 13 14 | (-) 517 | -0.004398 |
| 3 2 5 5 | 2 1 1 1 | 15 14 | (-) 519 | -0.006487 |
| 3 2 5 5 | 1 2 1 1 | 14 15 | (-) 533 | 0.006487 |
| 8 5 1 1 | 1 2 2 2 | 2 8 | (-) 599 | -0.008484 |
| 8 5 1 1 | 1 4 1 2 | 1 10 | (-) 616 | -0.005250 |
| 8 5 1 1 | 1 4 2 2 | 2 10 | (-) 617 | 0.004515 |
| 7 5 2 1 | 1 2 1 2 | 3 8 | (-) 600 | -0.004325 |
| 7 5 2 1 | 2 4 1 2 | 4 10 | (-) 619 | -0.007748 |
| 7 5 2 1 | 3 4 1 2 | 5 10 | (-) 620 | 0.006702 |
| 6 5 3 1 | 3 6 1 1 | 8 6 | (-) 587 | 0.005874 |
| 4 5 5 1 | 1 6 1 1 | 9 6 | (-) 588 | 0.004211 |
| 4 5 5 1 | 1 1 1 2 | 9 7 | (+) 597 | -0.006232 |
| 7 6 2 2 | 3 2 1 1 | 5 14 | (-) 656 | 0.005874 |
| 6 6 3 2 | 1 2 1 1 | 6 14 | (-) 657 | 0.004211 |
| 6 6 3 2 | 3 3 1 1 | 8 15 | (-) 668 | -0.008484 |
| 4 6 5 2 | 1 3 1 1 | 9 15 | (-) 669 | -0.004325 |
| 8 7 1 3 | 1 3 1 1 | 1 18 | (-) 688 | -0.005250 |
| 8 7 1 3 | 1 3 2 1 | 2 18 | (-) 689 | 0.004515 |
| 6 7 3 3 | 2 2 1 1 | 7 17 | (+) 685 | 0.006232 |
| 6 7 3 3 | 2 2 1 1 | 7 17 | (-) 685 | -0.007748 |
| 6 7 3 3 | 3 2 1 1 | 8 17 | (-) 686 | 0.006702 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9994
Printed all single excitations greater than 0.198910
Printed all double excitations greater than 0.004171
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 31.7434 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7723 %
Double Excitation Contribution (+/-): 0.2056 % / 1.0221 %
||T1||/||T2|| : 8.9696
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 | | -0.702751 |
| 3 2 | 1 1 | 3 | | 0.702751 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.009635 |
| 3 2 1 1 | 1 1 2 1 | 3 1 | (-) 3 | 0.007829 |
| 3 2 1 1 | 2 1 2 1 | 4 1 | (-) 4 | -0.004787 |
| 3 2 1 1 | 1 1 1 2 | 1 3 | (+) 27 | 0.008711 |
| 3 2 1 1 | 1 1 1 2 | 1 3 | (-) 27 | 0.007829 |
| 3 2 1 1 | 1 1 2 2 | 3 3 | (-) 29 | 0.006067 |
| 3 2 1 1 | 2 1 2 2 | 4 3 | (-) 30 | -0.005126 |
| 3 2 1 1 | 1 2 1 2 | 1 4 | (-) 40 | -0.004787 |
| 3 2 1 1 | 1 2 2 2 | 3 4 | (-) 42 | -0.005126 |
| 4 2 2 1 | 1 1 1 2 | 5 3 | (-) 31 | 0.005076 |
| 1 2 3 1 | 2 1 1 1 | 7 1 | (-) 7 | 0.009504 |
| 1 2 3 1 | 5 1 1 1 | 10 1 | (-) 10 | -0.009504 |
| 1 2 3 1 | 1 1 1 2 | 6 3 | (-) 32 | -0.008528 |
| 7 2 5 1 | 1 1 1 1 | 11 1 | (+) 11 | 0.008690 |
| 7 2 5 1 | 1 1 1 1 | 11 1 | (-) 11 | -0.013924 |
| 7 2 5 1 | 2 1 1 1 | 12 1 | (+) 12 | -0.004739 |
| 7 2 5 1 | 2 1 1 1 | 12 1 | (-) 12 | 0.009550 |
| 7 2 5 1 | 1 1 1 2 | 11 3 | (-) 37 | -0.020304 |
| 7 2 5 1 | 2 1 1 2 | 12 3 | (-) 38 | 0.008781 |
| 3 1 1 2 | 1 1 1 1 | 1 5 | (-) 53 | -0.009504 |
| 3 1 1 2 | 1 2 2 1 | 3 6 | (-) 68 | 0.005076 |
| 3 1 1 2 | 1 3 2 1 | 3 7 | (-) 81 | -0.008528 |
| 3 1 1 2 | 1 4 1 1 | 1 8 | (-) 92 | -0.009504 |
| 4 1 2 2 | 1 3 1 1 | 5 7 | (+) 83 | 0.004591 |
| 1 1 3 2 | 1 1 1 1 | 6 5 | (-) 58 | 0.004912 |
| 1 1 3 2 | 1 3 1 1 | 6 7 | (-) 84 | 0.006013 |
| 1 1 3 2 | 2 3 1 1 | 7 7 | (-) 85 | -0.004912 |
| 1 1 3 2 | 5 3 1 1 | 10 7 | (-) 88 | 0.004912 |
| 1 1 3 2 | 1 4 1 1 | 6 8 | (-) 97 | 0.004912 |
| 7 1 5 2 | 1 2 1 1 | 11 6 | (+) 76 | 0.006228 |
| 7 1 5 2 | 1 3 1 1 | 11 7 | (+) 89 | -0.013679 |
| 7 1 5 2 | 1 3 1 1 | 11 7 | (-) 89 | 0.017048 |
| 7 1 5 2 | 2 3 1 1 | 12 7 | (-) 90 | -0.004691 |
| 3 6 1 5 | 1 1 1 1 | 1 11 | (+) 131 | -0.008690 |
| 3 6 1 5 | 1 1 1 1 | 1 11 | (-) 131 | -0.013924 |
| 3 6 1 5 | 1 1 2 1 | 3 11 | (-) 133 | -0.020304 |
| 3 6 1 5 | 1 2 1 1 | 1 12 | (+) 144 | 0.004739 |
| 3 6 1 5 | 1 2 1 1 | 1 12 | (-) 144 | 0.009550 |
| 3 6 1 5 | 1 2 2 1 | 3 12 | (-) 146 | 0.008781 |
| 4 6 2 5 | 1 1 1 1 | 5 11 | (+) 135 | -0.006228 |
| 1 6 3 5 | 1 1 1 1 | 6 11 | (+) 136 | 0.013679 |
| 1 6 3 5 | 1 1 1 1 | 6 11 | (-) 136 | 0.017048 |
| 1 6 3 5 | 1 2 1 1 | 6 12 | (-) 149 | -0.004691 |
| 7 6 5 5 | 1 1 1 1 | 11 11 | (-) 141 | 0.006992 |
| 4 1 1 1 | 1 2 1 2 | 1 7 | (-) 212 | 0.007643 |
| 4 1 1 1 | 1 2 2 2 | 2 7 | (+) 213 | -0.004778 |
| 4 1 1 1 | 1 3 2 2 | 2 8 | (-) 220 | -0.019978 |
| 4 1 1 1 | 1 4 1 2 | 1 9 | (-) 226 | 0.004728 |
| 4 1 1 1 | 1 4 2 2 | 2 9 | (-) 227 | 0.005546 |
| 3 1 2 1 | 2 2 1 1 | 4 2 | (-) 180 | -0.007643 |
| 3 1 2 1 | 1 5 1 1 | 3 5 | (-) 200 | -0.004468 |
| 3 1 2 1 | 2 2 1 2 | 4 7 | (+) 215 | -0.014212 |
| 3 1 2 1 | 2 2 1 2 | 4 7 | (-) 215 | 0.018032 |
| 3 1 2 1 | 1 3 1 2 | 3 8 | (-) 221 | 0.004509 |
| 3 1 2 1 | 2 3 1 2 | 4 8 | (-) 222 | -0.017349 |
| 2 1 3 1 | 2 2 1 1 | 6 2 | (-) 182 | 0.007643 |
| 2 1 3 1 | 1 5 1 1 | 5 5 | (-) 202 | 0.004468 |
| 2 1 3 1 | 2 1 1 2 | 6 6 | (+) 210 | 0.005324 |
| 2 1 3 1 | 1 2 1 2 | 5 7 | (-) 216 | 0.012306 |
| 2 1 3 1 | 2 2 1 2 | 6 7 | (-) 217 | 0.004468 |
| 2 1 3 1 | 2 3 1 2 | 6 8 | (+) 224 | 0.012575 |
| 2 1 3 1 | 2 3 1 2 | 6 8 | (-) 224 | -0.020149 |
| 8 1 5 1 | 1 1 1 2 | 7 6 | (-) 211 | 0.007437 |
| 8 1 5 1 | 1 3 1 2 | 7 8 | (+) 225 | 0.005955 |
| 8 1 5 1 | 1 3 1 2 | 7 8 | (-) 225 | -0.009660 |
| 3 2 2 2 | 2 2 1 1 | 4 12 | (+) 250 | -0.005324 |
| 2 2 3 2 | 1 2 1 1 | 5 12 | (-) 251 | -0.007437 |
| 2 2 3 2 | 2 2 1 1 | 6 12 | (-) 252 | 0.007643 |
| 8 2 5 2 | 1 2 1 1 | 7 12 | (+) 253 | 0.004778 |
| 4 3 1 3 | 1 1 2 1 | 2 13 | (+) 255 | 0.014212 |
| 4 3 1 3 | 1 1 2 1 | 2 13 | (-) 255 | -0.018032 |
| 4 3 1 3 | 1 2 2 1 | 2 14 | (-) 262 | 0.019978 |
| 3 3 2 3 | 1 1 1 1 | 3 13 | (-) 256 | -0.012306 |
| 3 3 2 3 | 2 1 1 1 | 4 13 | (-) 257 | 0.004468 |
| 3 3 2 3 | 1 2 1 1 | 3 14 | (-) 263 | -0.004509 |
| 3 3 2 3 | 2 2 1 1 | 4 14 | (+) 264 | -0.012575 |
| 3 3 2 3 | 2 2 1 1 | 4 14 | (-) 264 | 0.020149 |
| 2 3 3 3 | 1 2 1 1 | 5 14 | (+) 265 | -0.005955 |
| 2 3 3 3 | 1 2 1 1 | 5 14 | (-) 265 | 0.009660 |
| 2 3 3 3 | 2 2 1 1 | 6 14 | (-) 266 | -0.004728 |
| 8 3 5 3 | 1 1 1 1 | 7 13 | (-) 260 | 0.017349 |
| 8 3 5 3 | 1 2 1 1 | 7 14 | (-) 267 | 0.005546 |
| 2 5 3 5 | 1 5 1 1 | 5 19 | (-) 300 | -0.005546 |
| 8 5 5 5 | 1 5 1 1 | 7 19 | (-) 302 | 0.005546 |
| 7 6 1 1 | 1 1 2 2 | 4 4 | (-) 358 | 0.004503 |
| 8 6 2 1 | 1 1 1 2 | 7 4 | (-) 361 | -0.005538 |
| 5 6 3 1 | 1 1 1 2 | 8 4 | (-) 362 | -0.005794 |
| 3 6 5 1 | 1 1 1 1 | 14 1 | (-) 323 | -0.005141 |
| 3 6 5 1 | 1 2 1 1 | 14 2 | (-) 338 | 0.004475 |
| 3 6 5 1 | 1 1 1 2 | 14 4 | (-) 368 | -0.021650 |
| 3 6 5 1 | 1 2 1 2 | 14 5 | (-) 383 | 0.010346 |
| 7 5 1 2 | 1 2 2 1 | 4 8 | (-) 418 | -0.005538 |
| 7 5 1 2 | 1 3 2 1 | 4 9 | (-) 433 | -0.005794 |
| 3 5 5 2 | 1 2 1 1 | 14 8 | (-) 428 | -0.004590 |
| 7 2 1 5 | 1 1 1 1 | 1 14 | (-) 505 | -0.005141 |
| 7 2 1 5 | 2 1 1 1 | 2 14 | (-) 506 | 0.004475 |
| 7 2 1 5 | 1 1 2 1 | 4 14 | (-) 508 | -0.021650 |
| 7 2 1 5 | 2 1 2 1 | 5 14 | (-) 509 | 0.010346 |
| 8 2 2 5 | 1 1 1 1 | 7 14 | (-) 511 | -0.004590 |
| 3 2 5 5 | 2 1 1 1 | 15 14 | (-) 519 | -0.006782 |
| 3 2 5 5 | 1 2 1 1 | 14 15 | (-) 533 | -0.006782 |
| 8 5 1 1 | 1 2 2 2 | 2 8 | (-) 599 | -0.008609 |
| 8 5 1 1 | 1 4 1 2 | 1 10 | (-) 616 | -0.004923 |
| 8 5 1 1 | 1 4 2 2 | 2 10 | (-) 617 | 0.004571 |
| 7 5 2 1 | 2 4 1 2 | 4 10 | (-) 619 | -0.008420 |
| 7 5 2 1 | 3 4 1 2 | 5 10 | (-) 620 | 0.008705 |
| 6 5 3 1 | 3 6 1 1 | 8 6 | (-) 587 | 0.005645 |
| 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | -0.005322 |
| 4 5 5 1 | 1 1 1 2 | 9 7 | (+) 597 | -0.007230 |
| 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | 0.005322 |
| 7 6 2 2 | 3 2 1 1 | 5 14 | (-) 656 | -0.005645 |
| 6 6 3 2 | 3 3 1 1 | 8 15 | (-) 668 | 0.008609 |
| 8 7 1 3 | 1 3 1 1 | 1 18 | (-) 688 | 0.004923 |
| 8 7 1 3 | 1 3 2 1 | 2 18 | (-) 689 | -0.004571 |
| 6 7 3 3 | 2 2 1 1 | 7 17 | (+) 685 | -0.007230 |
| 6 7 3 3 | 2 2 1 1 | 7 17 | (-) 685 | 0.008420 |
| 6 7 3 3 | 3 2 1 1 | 8 17 | (-) 686 | -0.008705 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9994
Printed all single excitations greater than 0.198769
Printed all double excitations greater than 0.004432
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 32.4712 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0091 %
Double Excitation Contribution (+/-): 1.2712 % / 98.7197 %
||T1||/||T2|| : 0.0095
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 | | 0.006620 |
| 3 2 | 1 1 | 3 | | -0.006620 |
+-----------------------------------------------------------------------------+
| 7 6 5 5 | 1 1 1 1 | 11 11 | (-) 141 | 0.709596 |
| 7 6 1 1 | 1 1 2 2 | 4 4 | (-) 358 | -0.632579 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9507
Printed all single excitations greater than 0.001905
Printed all double excitations greater than 0.199991
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= 1.193296
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.140574 31.036592
2 1.166571 31.744022
3 1.194681 32.508935
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= 1.194681
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.140575 31.036615
2 1.166572 31.744045
3 1.194655 32.508219
Converged root to diff. 0.000026 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -105.759409345725444
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 31.0366 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9157 %
Double Excitation Contribution (+/-): 0.1943 % / 0.8901 %
||T1||/||T2|| : 9.5510
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 | | 0.703177 |
| 3 2 | 1 1 | 3 | | 0.703177 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.004215 |
| 3 2 1 1 | 2 1 2 1 | 4 1 | (-) 4 | -0.004686 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 14 | -0.004215 |
| 3 2 1 1 | 2 1 2 2 | 4 3 | (-) 30 | -0.004907 |
| 3 2 1 1 | 1 2 1 2 | 1 4 | (-) 40 | 0.004686 |
| 3 2 1 1 | 1 2 2 2 | 3 4 | (-) 42 | 0.004907 |
| 4 2 2 1 | 1 1 1 2 | 5 3 | (-) 31 | 0.004853 |
| 1 2 3 1 | 2 1 1 1 | 7 1 | (-) 7 | 0.009232 |
| 1 2 3 1 | 5 1 1 1 | 10 1 | (+) 10 | 0.006181 |
| 1 2 3 1 | 5 1 1 1 | 10 1 | (-) 10 | -0.011874 |
| 1 2 3 1 | 1 1 1 2 | 6 3 | (-) 32 | -0.007992 |
| 1 2 3 1 | 5 1 1 2 | 10 3 | (-) 36 | -0.004628 |
| 7 2 5 1 | 1 1 1 1 | 11 1 | (+) 11 | 0.007526 |
| 7 2 5 1 | 1 1 1 1 | 11 1 | (-) 11 | -0.012463 |
| 7 2 5 1 | 2 1 1 1 | 12 1 | (+) 12 | -0.004660 |
| 7 2 5 1 | 2 1 1 1 | 12 1 | (-) 12 | 0.009176 |
| 7 2 5 1 | 1 1 1 2 | 11 3 | (-) 37 | -0.018608 |
| 7 2 5 1 | 2 1 1 2 | 12 3 | (-) 38 | 0.008524 |
| 3 1 1 2 | 1 1 1 1 | 1 5 | (+) 53 | 0.006181 |
| 3 1 1 2 | 1 1 1 1 | 1 5 | (-) 53 | 0.011874 |
| 3 1 1 2 | 1 1 2 1 | 3 5 | (-) 55 | 0.004628 |
| 3 1 1 2 | 1 2 2 1 | 3 6 | (-) 68 | -0.004853 |
| 3 1 1 2 | 1 3 2 1 | 3 7 | (-) 81 | 0.007992 |
| 3 1 1 2 | 1 4 1 1 | 1 8 | (-) 92 | 0.009232 |
| 1 1 3 2 | 1 1 1 1 | 6 5 | (-) 58 | 0.004261 |
| 1 1 3 2 | 2 3 1 1 | 7 7 | (-) 85 | 0.007182 |
| 1 1 3 2 | 5 3 1 1 | 10 7 | (-) 88 | -0.004261 |
| 1 1 3 2 | 1 4 1 1 | 6 8 | (+) 97 | 0.008777 |
| 1 1 3 2 | 1 4 1 1 | 6 8 | (-) 97 | 0.007182 |
| 7 1 5 2 | 1 2 1 1 | 11 6 | (+) 76 | -0.005920 |
| 7 1 5 2 | 1 3 1 1 | 11 7 | (+) 89 | 0.012332 |
| 7 1 5 2 | 1 3 1 1 | 11 7 | (-) 89 | -0.015560 |
| 7 1 5 2 | 2 3 1 1 | 12 7 | (-) 90 | 0.004245 |
| 3 6 1 5 | 1 1 1 1 | 1 11 | (+) 131 | 0.007526 |
| 3 6 1 5 | 1 1 1 1 | 1 11 | (-) 131 | 0.012463 |
| 3 6 1 5 | 1 1 2 1 | 3 11 | (-) 133 | 0.018608 |
| 3 6 1 5 | 1 2 1 1 | 1 12 | (+) 144 | -0.004660 |
| 3 6 1 5 | 1 2 1 1 | 1 12 | (-) 144 | -0.009176 |
| 3 6 1 5 | 1 2 2 1 | 3 12 | (-) 146 | -0.008524 |
| 4 6 2 5 | 1 1 1 1 | 5 11 | (+) 135 | -0.005920 |
| 1 6 3 5 | 1 1 1 1 | 6 11 | (+) 136 | 0.012332 |
| 1 6 3 5 | 1 1 1 1 | 6 11 | (-) 136 | 0.015560 |
| 1 6 3 5 | 1 2 1 1 | 6 12 | (-) 149 | -0.004245 |
| 4 1 1 1 | 1 2 1 2 | 1 7 | (+) 212 | 0.004248 |
| 4 1 1 1 | 1 2 1 2 | 1 7 | (-) 212 | 0.007588 |
| 4 1 1 1 | 1 2 2 2 | 2 7 | (+) 213 | -0.004738 |
| 4 1 1 1 | 1 3 2 2 | 2 8 | (-) 220 | -0.017386 |
| 4 1 1 1 | 1 4 1 2 | 1 9 | (-) 226 | 0.004629 |
| 4 1 1 1 | 1 4 2 2 | 2 9 | (-) 227 | 0.005436 |
| 3 1 2 1 | 2 2 1 2 | 4 7 | (+) 215 | -0.014441 |
| 3 1 2 1 | 2 2 1 2 | 4 7 | (-) 215 | 0.018055 |
| 3 1 2 1 | 1 3 1 2 | 3 8 | (-) 221 | 0.004472 |
| 3 1 2 1 | 2 3 1 2 | 4 8 | (-) 222 | -0.015635 |
| 2 1 3 1 | 2 1 1 2 | 6 6 | (+) 210 | 0.005189 |
| 2 1 3 1 | 1 2 1 2 | 5 7 | (-) 216 | 0.012439 |
| 2 1 3 1 | 2 2 1 2 | 6 7 | (-) 217 | 0.004356 |
| 2 1 3 1 | 2 3 1 2 | 6 8 | (+) 224 | 0.012849 |
| 2 1 3 1 | 2 3 1 2 | 6 8 | (-) 224 | -0.020098 |
| 8 1 5 1 | 1 1 1 2 | 7 6 | (-) 211 | 0.007039 |
| 8 1 5 1 | 1 2 1 2 | 7 7 | (-) 218 | -0.004336 |
| 8 1 5 1 | 1 3 1 2 | 7 8 | (+) 225 | 0.006124 |
| 8 1 5 1 | 1 3 1 2 | 7 8 | (-) 225 | -0.009775 |
| 3 2 2 2 | 2 2 1 1 | 4 12 | (+) 250 | 0.005189 |
| 2 2 3 2 | 1 2 1 1 | 5 12 | (-) 251 | 0.007039 |
| 2 2 3 2 | 2 2 1 1 | 6 12 | (+) 252 | -0.004248 |
| 2 2 3 2 | 2 2 1 1 | 6 12 | (-) 252 | -0.007588 |
| 8 2 5 2 | 1 2 1 1 | 7 12 | (+) 253 | -0.004738 |
| 4 3 1 3 | 1 1 2 1 | 2 13 | (+) 255 | -0.014441 |
| 4 3 1 3 | 1 1 2 1 | 2 13 | (-) 255 | 0.018055 |
| 4 3 1 3 | 1 2 2 1 | 2 14 | (-) 262 | -0.017386 |
| 3 3 2 3 | 1 1 1 1 | 3 13 | (-) 256 | 0.012439 |
| 3 3 2 3 | 2 1 1 1 | 4 13 | (-) 257 | -0.004356 |
| 3 3 2 3 | 1 2 1 1 | 3 14 | (-) 263 | 0.004472 |
| 3 3 2 3 | 2 2 1 1 | 4 14 | (+) 264 | 0.012849 |
| 3 3 2 3 | 2 2 1 1 | 4 14 | (-) 264 | -0.020098 |
| 2 3 3 3 | 1 1 1 1 | 5 13 | (-) 258 | -0.004336 |
| 2 3 3 3 | 1 2 1 1 | 5 14 | (+) 265 | 0.006124 |
| 2 3 3 3 | 1 2 1 1 | 5 14 | (-) 265 | -0.009775 |
| 2 3 3 3 | 2 2 1 1 | 6 14 | (-) 266 | 0.004629 |
| 8 3 5 3 | 1 1 1 1 | 7 13 | (-) 260 | -0.015635 |
| 8 3 5 3 | 1 2 1 1 | 7 14 | (-) 267 | -0.005436 |
| 8 6 2 1 | 1 1 1 2 | 7 4 | (-) 361 | -0.005228 |
| 5 6 3 1 | 1 1 1 2 | 8 4 | (-) 362 | -0.005442 |
| 3 6 5 1 | 1 1 1 1 | 14 1 | (-) 323 | 0.005297 |
| 3 6 5 1 | 1 2 1 1 | 14 2 | (-) 338 | -0.004701 |
| 3 6 5 1 | 1 1 1 2 | 14 4 | (-) 368 | 0.020218 |
| 3 6 5 1 | 1 2 1 2 | 14 5 | (-) 383 | -0.009991 |
| 7 5 1 2 | 1 2 2 1 | 4 8 | (-) 418 | 0.005228 |
| 7 5 1 2 | 1 3 2 1 | 4 9 | (-) 433 | 0.005442 |
| 3 5 5 2 | 1 1 1 1 | 14 7 | (-) 413 | 0.004396 |
| 3 5 5 2 | 1 2 1 1 | 14 8 | (-) 428 | 0.004494 |
| 7 2 1 5 | 1 1 1 1 | 1 14 | (-) 505 | -0.005297 |
| 7 2 1 5 | 2 1 1 1 | 2 14 | (-) 506 | 0.004701 |
| 7 2 1 5 | 1 1 2 1 | 4 14 | (-) 508 | -0.020218 |
| 7 2 1 5 | 2 1 2 1 | 5 14 | (-) 509 | 0.009991 |
| 8 2 2 5 | 1 1 1 1 | 7 14 | (-) 511 | -0.004494 |
| 5 2 3 5 | 6 1 1 1 | 13 14 | (-) 517 | -0.004396 |
| 3 2 5 5 | 2 1 1 1 | 15 14 | (-) 519 | -0.006496 |
| 3 2 5 5 | 1 2 1 1 | 14 15 | (-) 533 | 0.006496 |
| 8 5 1 1 | 1 2 2 2 | 2 8 | (-) 599 | -0.008472 |
| 8 5 1 1 | 1 4 1 2 | 1 10 | (-) 616 | -0.005242 |
| 8 5 1 1 | 1 4 2 2 | 2 10 | (-) 617 | 0.004515 |
| 7 5 2 1 | 1 2 1 2 | 3 8 | (-) 600 | -0.004321 |
| 7 5 2 1 | 2 4 1 2 | 4 10 | (-) 619 | -0.007738 |
| 7 5 2 1 | 3 4 1 2 | 5 10 | (-) 620 | 0.006701 |
| 6 5 3 1 | 3 6 1 1 | 8 6 | (-) 587 | 0.005863 |
| 4 5 5 1 | 1 6 1 1 | 9 6 | (-) 588 | 0.004209 |
| 4 5 5 1 | 1 1 1 2 | 9 7 | (+) 597 | -0.006223 |
| 7 6 2 2 | 3 2 1 1 | 5 14 | (-) 656 | 0.005863 |
| 6 6 3 2 | 1 2 1 1 | 6 14 | (-) 657 | 0.004209 |
| 6 6 3 2 | 3 3 1 1 | 8 15 | (-) 668 | -0.008472 |
| 4 6 5 2 | 1 3 1 1 | 9 15 | (-) 669 | -0.004321 |
| 8 7 1 3 | 1 3 1 1 | 1 18 | (-) 688 | -0.005242 |
| 8 7 1 3 | 1 3 2 1 | 2 18 | (-) 689 | 0.004515 |
| 6 7 3 3 | 2 2 1 1 | 7 17 | (+) 685 | 0.006223 |
| 6 7 3 3 | 2 2 1 1 | 7 17 | (-) 685 | -0.007738 |
| 6 7 3 3 | 3 2 1 1 | 8 17 | (-) 686 | 0.006701 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9994
Printed all single excitations greater than 0.198913
Printed all double excitations greater than 0.004165
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 31.7440 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7769 %
Double Excitation Contribution (+/-): 0.2048 % / 1.0183 %
||T1||/||T2|| : 8.9864
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 | | -0.702767 |
| 3 2 | 1 1 | 3 | | 0.702767 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.009637 |
| 3 2 1 1 | 1 1 2 1 | 3 1 | (-) 3 | 0.007813 |
| 3 2 1 1 | 2 1 2 1 | 4 1 | (-) 4 | -0.004786 |
| 3 2 1 1 | 1 1 1 2 | 1 3 | (+) 27 | 0.008693 |
| 3 2 1 1 | 1 1 1 2 | 1 3 | (-) 27 | 0.007813 |
| 3 2 1 1 | 1 1 2 2 | 3 3 | (-) 29 | 0.006049 |
| 3 2 1 1 | 2 1 2 2 | 4 3 | (-) 30 | -0.005124 |
| 3 2 1 1 | 1 2 1 2 | 1 4 | (-) 40 | -0.004786 |
| 3 2 1 1 | 1 2 2 2 | 3 4 | (-) 42 | -0.005124 |
| 4 2 2 1 | 1 1 1 2 | 5 3 | (-) 31 | 0.005068 |
| 1 2 3 1 | 2 1 1 1 | 7 1 | (-) 7 | 0.009502 |
| 1 2 3 1 | 5 1 1 1 | 10 1 | (-) 10 | -0.009502 |
| 1 2 3 1 | 1 1 1 2 | 6 3 | (-) 32 | -0.008509 |
| 7 2 5 1 | 1 1 1 1 | 11 1 | (+) 11 | 0.008679 |
| 7 2 5 1 | 1 1 1 1 | 11 1 | (-) 11 | -0.013912 |
| 7 2 5 1 | 2 1 1 1 | 12 1 | (+) 12 | -0.004739 |
| 7 2 5 1 | 2 1 1 1 | 12 1 | (-) 12 | 0.009547 |
| 7 2 5 1 | 1 1 1 2 | 11 3 | (-) 37 | -0.020239 |
| 7 2 5 1 | 2 1 1 2 | 12 3 | (-) 38 | 0.008764 |
| 3 1 1 2 | 1 1 1 1 | 1 5 | (-) 53 | -0.009502 |
| 3 1 1 2 | 1 2 2 1 | 3 6 | (-) 68 | 0.005068 |
| 3 1 1 2 | 1 3 2 1 | 3 7 | (-) 81 | -0.008509 |
| 3 1 1 2 | 1 4 1 1 | 1 8 | (-) 92 | -0.009502 |
| 4 1 2 2 | 1 3 1 1 | 5 7 | (+) 83 | 0.004580 |
| 1 1 3 2 | 1 1 1 1 | 6 5 | (-) 58 | 0.004911 |
| 1 1 3 2 | 1 3 1 1 | 6 7 | (-) 84 | 0.006006 |
| 1 1 3 2 | 2 3 1 1 | 7 7 | (-) 85 | -0.004911 |
| 1 1 3 2 | 5 3 1 1 | 10 7 | (-) 88 | 0.004911 |
| 1 1 3 2 | 1 4 1 1 | 6 8 | (-) 97 | 0.004911 |
| 7 1 5 2 | 1 2 1 1 | 11 6 | (+) 76 | 0.006210 |
| 7 1 5 2 | 1 3 1 1 | 11 7 | (+) 89 | -0.013652 |
| 7 1 5 2 | 1 3 1 1 | 11 7 | (-) 89 | 0.017018 |
| 7 1 5 2 | 2 3 1 1 | 12 7 | (-) 90 | -0.004691 |
| 3 6 1 5 | 1 1 1 1 | 1 11 | (+) 131 | -0.008679 |
| 3 6 1 5 | 1 1 1 1 | 1 11 | (-) 131 | -0.013912 |
| 3 6 1 5 | 1 1 2 1 | 3 11 | (-) 133 | -0.020239 |
| 3 6 1 5 | 1 2 1 1 | 1 12 | (+) 144 | 0.004739 |
| 3 6 1 5 | 1 2 1 1 | 1 12 | (-) 144 | 0.009547 |
| 3 6 1 5 | 1 2 2 1 | 3 12 | (-) 146 | 0.008764 |
| 4 6 2 5 | 1 1 1 1 | 5 11 | (+) 135 | -0.006210 |
| 1 6 3 5 | 1 1 1 1 | 6 11 | (+) 136 | 0.013652 |
| 1 6 3 5 | 1 1 1 1 | 6 11 | (-) 136 | 0.017018 |
| 1 6 3 5 | 1 2 1 1 | 6 12 | (-) 149 | -0.004691 |
| 7 6 5 5 | 1 1 1 1 | 11 11 | (-) 141 | 0.006911 |
| 4 1 1 1 | 1 2 1 2 | 1 7 | (-) 212 | 0.007640 |
| 4 1 1 1 | 1 2 2 2 | 2 7 | (+) 213 | -0.004778 |
| 4 1 1 1 | 1 3 2 2 | 2 8 | (-) 220 | -0.019941 |
| 4 1 1 1 | 1 4 1 2 | 1 9 | (-) 226 | 0.004727 |
| 4 1 1 1 | 1 4 2 2 | 2 9 | (-) 227 | 0.005543 |
| 3 1 2 1 | 2 2 1 1 | 4 2 | (-) 180 | -0.007640 |
| 3 1 2 1 | 1 5 1 1 | 3 5 | (-) 200 | -0.004464 |
| 3 1 2 1 | 2 2 1 2 | 4 7 | (+) 215 | -0.014170 |
| 3 1 2 1 | 2 2 1 2 | 4 7 | (-) 215 | 0.017992 |
| 3 1 2 1 | 1 3 1 2 | 3 8 | (-) 221 | 0.004509 |
| 3 1 2 1 | 2 3 1 2 | 4 8 | (-) 222 | -0.017315 |
| 2 1 3 1 | 2 2 1 1 | 6 2 | (-) 182 | 0.007640 |
| 2 1 3 1 | 1 5 1 1 | 5 5 | (-) 202 | 0.004464 |
| 2 1 3 1 | 2 1 1 2 | 6 6 | (+) 210 | 0.005316 |
| 2 1 3 1 | 1 2 1 2 | 5 7 | (-) 216 | 0.012285 |
| 2 1 3 1 | 2 2 1 2 | 6 7 | (-) 217 | 0.004464 |
| 2 1 3 1 | 2 3 1 2 | 6 8 | (+) 224 | 0.012537 |
| 2 1 3 1 | 2 3 1 2 | 6 8 | (-) 224 | -0.020110 |
| 8 1 5 1 | 1 1 1 2 | 7 6 | (-) 211 | 0.007434 |
| 8 1 5 1 | 1 3 1 2 | 7 8 | (+) 225 | 0.005952 |
| 8 1 5 1 | 1 3 1 2 | 7 8 | (-) 225 | -0.009659 |
| 3 2 2 2 | 2 2 1 1 | 4 12 | (+) 250 | -0.005316 |
| 2 2 3 2 | 1 2 1 1 | 5 12 | (-) 251 | -0.007434 |
| 2 2 3 2 | 2 2 1 1 | 6 12 | (-) 252 | 0.007640 |
| 8 2 5 2 | 1 2 1 1 | 7 12 | (+) 253 | 0.004778 |
| 4 3 1 3 | 1 1 2 1 | 2 13 | (+) 255 | 0.014170 |
| 4 3 1 3 | 1 1 2 1 | 2 13 | (-) 255 | -0.017992 |
| 4 3 1 3 | 1 2 2 1 | 2 14 | (-) 262 | 0.019941 |
| 3 3 2 3 | 1 1 1 1 | 3 13 | (-) 256 | -0.012285 |
| 3 3 2 3 | 2 1 1 1 | 4 13 | (-) 257 | 0.004464 |
| 3 3 2 3 | 1 2 1 1 | 3 14 | (-) 263 | -0.004509 |
| 3 3 2 3 | 2 2 1 1 | 4 14 | (+) 264 | -0.012537 |
| 3 3 2 3 | 2 2 1 1 | 4 14 | (-) 264 | 0.020110 |
| 2 3 3 3 | 1 2 1 1 | 5 14 | (+) 265 | -0.005952 |
| 2 3 3 3 | 1 2 1 1 | 5 14 | (-) 265 | 0.009659 |
| 2 3 3 3 | 2 2 1 1 | 6 14 | (-) 266 | -0.004727 |
| 8 3 5 3 | 1 1 1 1 | 7 13 | (-) 260 | 0.017315 |
| 8 3 5 3 | 1 2 1 1 | 7 14 | (-) 267 | 0.005543 |
| 2 5 3 5 | 1 5 1 1 | 5 19 | (-) 300 | -0.005543 |
| 8 5 5 5 | 1 5 1 1 | 7 19 | (-) 302 | 0.005543 |
| 7 6 1 1 | 1 1 2 2 | 4 4 | (-) 358 | 0.004519 |
| 8 6 2 1 | 1 1 1 2 | 7 4 | (-) 361 | -0.005526 |
| 5 6 3 1 | 1 1 1 2 | 8 4 | (-) 362 | -0.005792 |
| 3 6 5 1 | 1 1 1 1 | 14 1 | (-) 323 | -0.005141 |
| 3 6 5 1 | 1 2 1 1 | 14 2 | (-) 338 | 0.004471 |
| 3 6 5 1 | 1 1 1 2 | 14 4 | (-) 368 | -0.021548 |
| 3 6 5 1 | 1 2 1 2 | 14 5 | (-) 383 | 0.010318 |
| 7 5 1 2 | 1 2 2 1 | 4 8 | (-) 418 | -0.005526 |
| 7 5 1 2 | 1 3 2 1 | 4 9 | (-) 433 | -0.005792 |
| 3 5 5 2 | 1 2 1 1 | 14 8 | (-) 428 | -0.004580 |
| 7 2 1 5 | 1 1 1 1 | 1 14 | (-) 505 | -0.005141 |
| 7 2 1 5 | 2 1 1 1 | 2 14 | (-) 506 | 0.004471 |
| 7 2 1 5 | 1 1 2 1 | 4 14 | (-) 508 | -0.021548 |
| 7 2 1 5 | 2 1 2 1 | 5 14 | (-) 509 | 0.010318 |
| 8 2 2 5 | 1 1 1 1 | 7 14 | (-) 511 | -0.004580 |
| 3 2 5 5 | 2 1 1 1 | 15 14 | (-) 519 | -0.006781 |
| 3 2 5 5 | 1 2 1 1 | 14 15 | (-) 533 | -0.006781 |
| 8 5 1 1 | 1 2 2 2 | 2 8 | (-) 599 | -0.008592 |
| 8 5 1 1 | 1 4 1 2 | 1 10 | (-) 616 | -0.004921 |
| 8 5 1 1 | 1 4 2 2 | 2 10 | (-) 617 | 0.004570 |
| 7 5 2 1 | 2 4 1 2 | 4 10 | (-) 619 | -0.008411 |
| 7 5 2 1 | 3 4 1 2 | 5 10 | (-) 620 | 0.008700 |
| 6 5 3 1 | 3 6 1 1 | 8 6 | (-) 587 | 0.005634 |
| 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | -0.005304 |
| 4 5 5 1 | 1 1 1 2 | 9 7 | (+) 597 | -0.007223 |
| 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | 0.005304 |
| 7 6 2 2 | 3 2 1 1 | 5 14 | (-) 656 | -0.005634 |
| 6 6 3 2 | 3 3 1 1 | 8 15 | (-) 668 | 0.008592 |
| 8 7 1 3 | 1 3 1 1 | 1 18 | (-) 688 | 0.004921 |
| 8 7 1 3 | 1 3 2 1 | 2 18 | (-) 689 | -0.004570 |
| 6 7 3 3 | 2 2 1 1 | 7 17 | (+) 685 | -0.007223 |
| 6 7 3 3 | 2 2 1 1 | 7 17 | (-) 685 | 0.008411 |
| 6 7 3 3 | 3 2 1 1 | 8 17 | (-) 686 | -0.008700 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9994
Printed all single excitations greater than 0.198773
Printed all double excitations greater than 0.004424
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 32.5082 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0091 %
Double Excitation Contribution (+/-): 1.2757 % / 98.7152 %
||T1||/||T2|| : 0.0095
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 | | 0.006611 |
| 3 2 | 1 1 | 3 | | -0.006611 |
+-----------------------------------------------------------------------------+
| 7 6 5 5 | 1 1 1 1 | 11 11 | (-) 141 | 0.709732 |
| 7 6 1 1 | 1 1 2 2 | 4 4 | (-) 358 | -0.632125 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9505
Printed all single excitations greater than 0.001903
Printed all double excitations greater than 0.199991
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= 1.166572
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.140579 31.036726
2 1.166580 31.744265
Converged root to diff. -0.000008 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -105.787484144240267
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 31.0367 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9173 %
Double Excitation Contribution (+/-): 0.1940 % / 0.8887 %
||T1||/||T2|| : 9.5583
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 | | 0.703182 |
| 3 2 | 1 1 | 3 | | 0.703182 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.004217 |
| 3 2 1 1 | 2 1 2 1 | 4 1 | (-) 4 | -0.004685 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 14 | -0.004217 |
| 3 2 1 1 | 2 1 2 2 | 4 3 | (-) 30 | -0.004902 |
| 3 2 1 1 | 1 2 1 2 | 1 4 | (-) 40 | 0.004685 |
| 3 2 1 1 | 1 2 2 2 | 3 4 | (-) 42 | 0.004902 |
| 4 2 2 1 | 1 1 1 2 | 5 3 | (-) 31 | 0.004849 |
| 1 2 3 1 | 2 1 1 1 | 7 1 | (-) 7 | 0.009234 |
| 1 2 3 1 | 5 1 1 1 | 10 1 | (+) 10 | 0.006183 |
| 1 2 3 1 | 5 1 1 1 | 10 1 | (-) 10 | -0.011875 |
| 1 2 3 1 | 1 1 1 2 | 6 3 | (-) 32 | -0.007984 |
| 1 2 3 1 | 5 1 1 2 | 10 3 | (-) 36 | -0.004629 |
| 7 2 5 1 | 1 1 1 1 | 11 1 | (+) 11 | 0.007522 |
| 7 2 5 1 | 1 1 1 1 | 11 1 | (-) 11 | -0.012460 |
| 7 2 5 1 | 2 1 1 1 | 12 1 | (+) 12 | -0.004659 |
| 7 2 5 1 | 2 1 1 1 | 12 1 | (-) 12 | 0.009175 |
| 7 2 5 1 | 1 1 1 2 | 11 3 | (-) 37 | -0.018561 |
| 7 2 5 1 | 2 1 1 2 | 12 3 | (-) 38 | 0.008512 |
| 3 1 1 2 | 1 1 1 1 | 1 5 | (+) 53 | 0.006183 |
| 3 1 1 2 | 1 1 1 1 | 1 5 | (-) 53 | 0.011875 |
| 3 1 1 2 | 1 1 2 1 | 3 5 | (-) 55 | 0.004629 |
| 3 1 1 2 | 1 2 2 1 | 3 6 | (-) 68 | -0.004849 |
| 3 1 1 2 | 1 3 2 1 | 3 7 | (-) 81 | 0.007984 |
| 3 1 1 2 | 1 4 1 1 | 1 8 | (-) 92 | 0.009234 |
| 1 1 3 2 | 1 1 1 1 | 6 5 | (-) 58 | 0.004262 |
| 1 1 3 2 | 2 3 1 1 | 7 7 | (-) 85 | 0.007184 |
| 1 1 3 2 | 5 3 1 1 | 10 7 | (-) 88 | -0.004262 |
| 1 1 3 2 | 1 4 1 1 | 6 8 | (+) 97 | 0.008781 |
| 1 1 3 2 | 1 4 1 1 | 6 8 | (-) 97 | 0.007184 |
| 7 1 5 2 | 1 2 1 1 | 11 6 | (+) 76 | -0.005911 |
| 7 1 5 2 | 1 3 1 1 | 11 7 | (+) 89 | 0.012317 |
| 7 1 5 2 | 1 3 1 1 | 11 7 | (-) 89 | -0.015545 |
| 7 1 5 2 | 2 3 1 1 | 12 7 | (-) 90 | 0.004243 |
| 3 6 1 5 | 1 1 1 1 | 1 11 | (+) 131 | 0.007522 |
| 3 6 1 5 | 1 1 1 1 | 1 11 | (-) 131 | 0.012460 |
| 3 6 1 5 | 1 1 2 1 | 3 11 | (-) 133 | 0.018561 |
| 3 6 1 5 | 1 2 1 1 | 1 12 | (+) 144 | -0.004659 |
| 3 6 1 5 | 1 2 1 1 | 1 12 | (-) 144 | -0.009175 |
| 3 6 1 5 | 1 2 2 1 | 3 12 | (-) 146 | -0.008512 |
| 4 6 2 5 | 1 1 1 1 | 5 11 | (+) 135 | -0.005911 |
| 1 6 3 5 | 1 1 1 1 | 6 11 | (+) 136 | 0.012317 |
| 1 6 3 5 | 1 1 1 1 | 6 11 | (-) 136 | 0.015545 |
| 1 6 3 5 | 1 2 1 1 | 6 12 | (-) 149 | -0.004243 |
| 4 1 1 1 | 1 2 1 2 | 1 7 | (+) 212 | 0.004250 |
| 4 1 1 1 | 1 2 1 2 | 1 7 | (-) 212 | 0.007588 |
| 4 1 1 1 | 1 2 2 2 | 2 7 | (+) 213 | -0.004739 |
| 4 1 1 1 | 1 3 2 2 | 2 8 | (-) 220 | -0.017376 |
| 4 1 1 1 | 1 4 1 2 | 1 9 | (-) 226 | 0.004628 |
| 4 1 1 1 | 1 4 2 2 | 2 9 | (-) 227 | 0.005435 |
| 3 1 2 1 | 2 2 1 2 | 4 7 | (+) 215 | -0.014423 |
| 3 1 2 1 | 2 2 1 2 | 4 7 | (-) 215 | 0.018038 |
| 3 1 2 1 | 1 3 1 2 | 3 8 | (-) 221 | 0.004473 |
| 3 1 2 1 | 2 3 1 2 | 4 8 | (-) 222 | -0.015628 |
| 2 1 3 1 | 2 1 1 2 | 6 6 | (+) 210 | 0.005192 |
| 2 1 3 1 | 1 2 1 2 | 5 7 | (-) 216 | 0.012432 |
| 2 1 3 1 | 2 2 1 2 | 6 7 | (-) 217 | 0.004354 |
| 2 1 3 1 | 2 3 1 2 | 6 8 | (+) 224 | 0.012831 |
| 2 1 3 1 | 2 3 1 2 | 6 8 | (-) 224 | -0.020077 |
| 8 1 5 1 | 1 1 1 2 | 7 6 | (-) 211 | 0.007039 |
| 8 1 5 1 | 1 2 1 2 | 7 7 | (-) 218 | -0.004336 |
| 8 1 5 1 | 1 3 1 2 | 7 8 | (+) 225 | 0.006126 |
| 8 1 5 1 | 1 3 1 2 | 7 8 | (-) 225 | -0.009776 |
| 3 2 2 2 | 2 2 1 1 | 4 12 | (+) 250 | 0.005192 |
| 2 2 3 2 | 1 2 1 1 | 5 12 | (-) 251 | 0.007039 |
| 2 2 3 2 | 2 2 1 1 | 6 12 | (+) 252 | -0.004250 |
| 2 2 3 2 | 2 2 1 1 | 6 12 | (-) 252 | -0.007588 |
| 8 2 5 2 | 1 2 1 1 | 7 12 | (+) 253 | -0.004739 |
| 4 3 1 3 | 1 1 2 1 | 2 13 | (+) 255 | -0.014423 |
| 4 3 1 3 | 1 1 2 1 | 2 13 | (-) 255 | 0.018038 |
| 4 3 1 3 | 1 2 2 1 | 2 14 | (-) 262 | -0.017376 |
| 3 3 2 3 | 1 1 1 1 | 3 13 | (-) 256 | 0.012432 |
| 3 3 2 3 | 2 1 1 1 | 4 13 | (-) 257 | -0.004354 |
| 3 3 2 3 | 1 2 1 1 | 3 14 | (-) 263 | 0.004473 |
| 3 3 2 3 | 2 2 1 1 | 4 14 | (+) 264 | 0.012831 |
| 3 3 2 3 | 2 2 1 1 | 4 14 | (-) 264 | -0.020077 |
| 2 3 3 3 | 1 1 1 1 | 5 13 | (-) 258 | -0.004336 |
| 2 3 3 3 | 1 2 1 1 | 5 14 | (+) 265 | 0.006126 |
| 2 3 3 3 | 1 2 1 1 | 5 14 | (-) 265 | -0.009776 |
| 2 3 3 3 | 2 2 1 1 | 6 14 | (-) 266 | 0.004628 |
| 8 3 5 3 | 1 1 1 1 | 7 13 | (-) 260 | -0.015628 |
| 8 3 5 3 | 1 2 1 1 | 7 14 | (-) 267 | -0.005435 |
| 8 6 2 1 | 1 1 1 2 | 7 4 | (-) 361 | -0.005222 |
| 5 6 3 1 | 1 1 1 2 | 8 4 | (-) 362 | -0.005441 |
| 3 6 5 1 | 1 1 1 1 | 14 1 | (-) 323 | 0.005298 |
| 3 6 5 1 | 1 2 1 1 | 14 2 | (-) 338 | -0.004700 |
| 3 6 5 1 | 1 1 1 2 | 14 4 | (-) 368 | 0.020186 |
| 3 6 5 1 | 1 2 1 2 | 14 5 | (-) 383 | -0.009985 |
| 7 5 1 2 | 1 2 2 1 | 4 8 | (-) 418 | 0.005222 |
| 7 5 1 2 | 1 3 2 1 | 4 9 | (-) 433 | 0.005441 |
| 3 5 5 2 | 1 1 1 1 | 14 7 | (-) 413 | 0.004396 |
| 3 5 5 2 | 1 2 1 1 | 14 8 | (-) 428 | 0.004488 |
| 7 2 1 5 | 1 1 1 1 | 1 14 | (-) 505 | -0.005298 |
| 7 2 1 5 | 2 1 1 1 | 2 14 | (-) 506 | 0.004700 |
| 7 2 1 5 | 1 1 2 1 | 4 14 | (-) 508 | -0.020186 |
| 7 2 1 5 | 2 1 2 1 | 5 14 | (-) 509 | 0.009985 |
| 8 2 2 5 | 1 1 1 1 | 7 14 | (-) 511 | -0.004488 |
| 5 2 3 5 | 6 1 1 1 | 13 14 | (-) 517 | -0.004396 |
| 3 2 5 5 | 2 1 1 1 | 15 14 | (-) 519 | -0.006489 |
| 3 2 5 5 | 1 2 1 1 | 14 15 | (-) 533 | 0.006489 |
| 8 5 1 1 | 1 2 2 2 | 2 8 | (-) 599 | -0.008463 |
| 8 5 1 1 | 1 4 1 2 | 1 10 | (-) 616 | -0.005245 |
| 8 5 1 1 | 1 4 2 2 | 2 10 | (-) 617 | 0.004514 |
| 7 5 2 1 | 1 2 1 2 | 3 8 | (-) 600 | -0.004314 |
| 7 5 2 1 | 2 4 1 2 | 4 10 | (-) 619 | -0.007738 |
| 7 5 2 1 | 3 4 1 2 | 5 10 | (-) 620 | 0.006700 |
| 6 5 3 1 | 3 6 1 1 | 8 6 | (-) 587 | 0.005853 |
| 4 5 5 1 | 1 6 1 1 | 9 6 | (-) 588 | 0.004207 |
| 4 5 5 1 | 1 1 1 2 | 9 7 | (+) 597 | -0.006223 |
| 7 6 2 2 | 3 2 1 1 | 5 14 | (-) 656 | 0.005853 |
| 6 6 3 2 | 1 2 1 1 | 6 14 | (-) 657 | 0.004207 |
| 6 6 3 2 | 3 3 1 1 | 8 15 | (-) 668 | -0.008463 |
| 4 6 5 2 | 1 3 1 1 | 9 15 | (-) 669 | -0.004314 |
| 8 7 1 3 | 1 3 1 1 | 1 18 | (-) 688 | -0.005245 |
| 8 7 1 3 | 1 3 2 1 | 2 18 | (-) 689 | 0.004514 |
| 6 7 3 3 | 2 2 1 1 | 7 17 | (+) 685 | 0.006223 |
| 6 7 3 3 | 2 2 1 1 | 7 17 | (-) 685 | -0.007738 |
| 6 7 3 3 | 3 2 1 1 | 8 17 | (-) 686 | 0.006700 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9994
Printed all single excitations greater than 0.198914
Printed all double excitations greater than 0.004162
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 31.7443 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7783 %
Double Excitation Contribution (+/-): 0.2046 % / 1.0172 %
||T1||/||T2|| : 8.9917
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 | | -0.702772 |
| 3 2 | 1 1 | 3 | | 0.702772 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.009627 |
| 3 2 1 1 | 1 1 2 1 | 3 1 | (-) 3 | 0.007808 |
| 3 2 1 1 | 2 1 2 1 | 4 1 | (-) 4 | -0.004786 |
| 3 2 1 1 | 1 1 1 2 | 1 3 | (+) 27 | 0.008688 |
| 3 2 1 1 | 1 1 1 2 | 1 3 | (-) 27 | 0.007808 |
| 3 2 1 1 | 1 1 2 2 | 3 3 | (-) 29 | 0.006042 |
| 3 2 1 1 | 2 1 2 2 | 4 3 | (-) 30 | -0.005127 |
| 3 2 1 1 | 1 2 1 2 | 1 4 | (-) 40 | -0.004786 |
| 3 2 1 1 | 1 2 2 2 | 3 4 | (-) 42 | -0.005127 |
| 4 2 2 1 | 1 1 1 2 | 5 3 | (-) 31 | 0.005065 |
| 1 2 3 1 | 2 1 1 1 | 7 1 | (-) 7 | 0.009499 |
| 1 2 3 1 | 5 1 1 1 | 10 1 | (-) 10 | -0.009499 |
| 1 2 3 1 | 1 1 1 2 | 6 3 | (-) 32 | -0.008504 |
| 7 2 5 1 | 1 1 1 1 | 11 1 | (+) 11 | 0.008675 |
| 7 2 5 1 | 1 1 1 1 | 11 1 | (-) 11 | -0.013908 |
| 7 2 5 1 | 2 1 1 1 | 12 1 | (+) 12 | -0.004738 |
| 7 2 5 1 | 2 1 1 1 | 12 1 | (-) 12 | 0.009545 |
| 7 2 5 1 | 1 1 1 2 | 11 3 | (-) 37 | -0.020215 |
| 7 2 5 1 | 2 1 1 2 | 12 3 | (-) 38 | 0.008758 |
| 3 1 1 2 | 1 1 1 1 | 1 5 | (-) 53 | -0.009499 |
| 3 1 1 2 | 1 2 2 1 | 3 6 | (-) 68 | 0.005065 |
| 3 1 1 2 | 1 3 2 1 | 3 7 | (-) 81 | -0.008504 |
| 3 1 1 2 | 1 4 1 1 | 1 8 | (-) 92 | -0.009499 |
| 4 1 2 2 | 1 3 1 1 | 5 7 | (+) 83 | 0.004578 |
| 1 1 3 2 | 1 1 1 1 | 6 5 | (-) 58 | 0.004911 |
| 1 1 3 2 | 1 3 1 1 | 6 7 | (-) 84 | 0.006002 |
| 1 1 3 2 | 2 3 1 1 | 7 7 | (-) 85 | -0.004911 |
| 1 1 3 2 | 5 3 1 1 | 10 7 | (-) 88 | 0.004911 |
| 1 1 3 2 | 1 4 1 1 | 6 8 | (-) 97 | 0.004911 |
| 7 1 5 2 | 1 2 1 1 | 11 6 | (+) 76 | 0.006205 |
| 7 1 5 2 | 1 3 1 1 | 11 7 | (+) 89 | -0.013643 |
| 7 1 5 2 | 1 3 1 1 | 11 7 | (-) 89 | 0.017008 |
| 7 1 5 2 | 2 3 1 1 | 12 7 | (-) 90 | -0.004690 |
| 3 6 1 5 | 1 1 1 1 | 1 11 | (+) 131 | -0.008675 |
| 3 6 1 5 | 1 1 1 1 | 1 11 | (-) 131 | -0.013908 |
| 3 6 1 5 | 1 1 2 1 | 3 11 | (-) 133 | -0.020215 |
| 3 6 1 5 | 1 2 1 1 | 1 12 | (+) 144 | 0.004738 |
| 3 6 1 5 | 1 2 1 1 | 1 12 | (-) 144 | 0.009545 |
| 3 6 1 5 | 1 2 2 1 | 3 12 | (-) 146 | 0.008758 |
| 4 6 2 5 | 1 1 1 1 | 5 11 | (+) 135 | -0.006205 |
| 1 6 3 5 | 1 1 1 1 | 6 11 | (+) 136 | 0.013643 |
| 1 6 3 5 | 1 1 1 1 | 6 11 | (-) 136 | 0.017008 |
| 1 6 3 5 | 1 2 1 1 | 6 12 | (-) 149 | -0.004690 |
| 7 6 5 5 | 1 1 1 1 | 11 11 | (-) 141 | 0.006901 |
| 4 1 1 1 | 1 2 1 2 | 1 7 | (-) 212 | 0.007637 |
| 4 1 1 1 | 1 2 2 2 | 2 7 | (+) 213 | -0.004776 |
| 4 1 1 1 | 1 3 2 2 | 2 8 | (-) 220 | -0.019931 |
| 4 1 1 1 | 1 4 1 2 | 1 9 | (-) 226 | 0.004727 |
| 4 1 1 1 | 1 4 2 2 | 2 9 | (-) 227 | 0.005542 |
| 3 1 2 1 | 2 2 1 1 | 4 2 | (-) 180 | -0.007637 |
| 3 1 2 1 | 1 5 1 1 | 3 5 | (-) 200 | -0.004463 |
| 3 1 2 1 | 2 2 1 2 | 4 7 | (+) 215 | -0.014159 |
| 3 1 2 1 | 2 2 1 2 | 4 7 | (-) 215 | 0.017982 |
| 3 1 2 1 | 1 3 1 2 | 3 8 | (-) 221 | 0.004507 |
| 3 1 2 1 | 2 3 1 2 | 4 8 | (-) 222 | -0.017306 |
| 2 1 3 1 | 2 2 1 1 | 6 2 | (-) 182 | 0.007637 |
| 2 1 3 1 | 1 5 1 1 | 5 5 | (-) 202 | 0.004463 |
| 2 1 3 1 | 2 1 1 2 | 6 6 | (+) 210 | 0.005311 |
| 2 1 3 1 | 1 2 1 2 | 5 7 | (-) 216 | 0.012280 |
| 2 1 3 1 | 2 2 1 2 | 6 7 | (-) 217 | 0.004463 |
| 2 1 3 1 | 2 3 1 2 | 6 8 | (+) 224 | 0.012527 |
| 2 1 3 1 | 2 3 1 2 | 6 8 | (-) 224 | -0.020099 |
| 8 1 5 1 | 1 1 1 2 | 7 6 | (-) 211 | 0.007434 |
| 8 1 5 1 | 1 3 1 2 | 7 8 | (+) 225 | 0.005950 |
| 8 1 5 1 | 1 3 1 2 | 7 8 | (-) 225 | -0.009657 |
| 3 2 2 2 | 2 2 1 1 | 4 12 | (+) 250 | -0.005311 |
| 2 2 3 2 | 1 2 1 1 | 5 12 | (-) 251 | -0.007434 |
| 2 2 3 2 | 2 2 1 1 | 6 12 | (-) 252 | 0.007637 |
| 8 2 5 2 | 1 2 1 1 | 7 12 | (+) 253 | 0.004776 |
| 4 3 1 3 | 1 1 2 1 | 2 13 | (+) 255 | 0.014159 |
| 4 3 1 3 | 1 1 2 1 | 2 13 | (-) 255 | -0.017982 |
| 4 3 1 3 | 1 2 2 1 | 2 14 | (-) 262 | 0.019931 |
| 3 3 2 3 | 1 1 1 1 | 3 13 | (-) 256 | -0.012280 |
| 3 3 2 3 | 2 1 1 1 | 4 13 | (-) 257 | 0.004463 |
| 3 3 2 3 | 1 2 1 1 | 3 14 | (-) 263 | -0.004507 |
| 3 3 2 3 | 2 2 1 1 | 4 14 | (+) 264 | -0.012527 |
| 3 3 2 3 | 2 2 1 1 | 4 14 | (-) 264 | 0.020099 |
| 2 3 3 3 | 1 2 1 1 | 5 14 | (+) 265 | -0.005950 |
| 2 3 3 3 | 1 2 1 1 | 5 14 | (-) 265 | 0.009657 |
| 2 3 3 3 | 2 2 1 1 | 6 14 | (-) 266 | -0.004727 |
| 8 3 5 3 | 1 1 1 1 | 7 13 | (-) 260 | 0.017306 |
| 8 3 5 3 | 1 2 1 1 | 7 14 | (-) 267 | 0.005542 |
| 2 5 3 5 | 1 5 1 1 | 5 19 | (-) 300 | -0.005542 |
| 8 5 5 5 | 1 5 1 1 | 7 19 | (-) 302 | 0.005542 |
| 7 6 1 1 | 1 1 2 2 | 4 4 | (-) 358 | 0.004514 |
| 8 6 2 1 | 1 1 1 2 | 7 4 | (-) 361 | -0.005523 |
| 5 6 3 1 | 1 1 1 2 | 8 4 | (-) 362 | -0.005791 |
| 3 6 5 1 | 1 1 1 1 | 14 1 | (-) 323 | -0.005140 |
| 3 6 5 1 | 1 2 1 1 | 14 2 | (-) 338 | 0.004469 |
| 3 6 5 1 | 1 1 1 2 | 14 4 | (-) 368 | -0.021523 |
| 3 6 5 1 | 1 2 1 2 | 14 5 | (-) 383 | 0.010311 |
| 7 5 1 2 | 1 2 2 1 | 4 8 | (-) 418 | -0.005523 |
| 7 5 1 2 | 1 3 2 1 | 4 9 | (-) 433 | -0.005791 |
| 3 5 5 2 | 1 2 1 1 | 14 8 | (-) 428 | -0.004578 |
| 7 2 1 5 | 1 1 1 1 | 1 14 | (-) 505 | -0.005140 |
| 7 2 1 5 | 2 1 1 1 | 2 14 | (-) 506 | 0.004469 |
| 7 2 1 5 | 1 1 2 1 | 4 14 | (-) 508 | -0.021523 |
| 7 2 1 5 | 2 1 2 1 | 5 14 | (-) 509 | 0.010311 |
| 8 2 2 5 | 1 1 1 1 | 7 14 | (-) 511 | -0.004578 |
| 3 2 5 5 | 2 1 1 1 | 15 14 | (-) 519 | -0.006784 |
| 3 2 5 5 | 1 2 1 1 | 14 15 | (-) 533 | -0.006784 |
| 8 5 1 1 | 1 2 2 2 | 2 8 | (-) 599 | -0.008587 |
| 8 5 1 1 | 1 4 1 2 | 1 10 | (-) 616 | -0.004918 |
| 8 5 1 1 | 1 4 2 2 | 2 10 | (-) 617 | 0.004570 |
| 7 5 2 1 | 2 4 1 2 | 4 10 | (-) 619 | -0.008407 |
| 7 5 2 1 | 3 4 1 2 | 5 10 | (-) 620 | 0.008700 |
| 6 5 3 1 | 3 6 1 1 | 8 6 | (-) 587 | 0.005630 |
| 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | -0.005298 |
| 4 5 5 1 | 1 1 1 2 | 9 7 | (+) 597 | -0.007220 |
| 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | 0.005298 |
| 7 6 2 2 | 3 2 1 1 | 5 14 | (-) 656 | -0.005630 |
| 6 6 3 2 | 3 3 1 1 | 8 15 | (-) 668 | 0.008587 |
| 8 7 1 3 | 1 3 1 1 | 1 18 | (-) 688 | 0.004918 |
| 8 7 1 3 | 1 3 2 1 | 2 18 | (-) 689 | -0.004570 |
| 6 7 3 3 | 2 2 1 1 | 7 17 | (+) 685 | -0.007220 |
| 6 7 3 3 | 2 2 1 1 | 7 17 | (-) 685 | 0.008407 |
| 6 7 3 3 | 3 2 1 1 | 8 17 | (-) 686 | -0.008700 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9994
Printed all single excitations greater than 0.198774
Printed all double excitations greater than 0.004421
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.140579
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.140582 31.036828
Converged root to diff. -0.000004 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -105.813481967738454
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 31.0368 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9184 %
Double Excitation Contribution (+/-): 0.1938 % / 0.8879 %
||T1||/||T2|| : 9.5631
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 | | 0.703186 |
| 3 2 | 1 1 | 3 | | 0.703186 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.004214 |
| 3 2 1 1 | 2 1 2 1 | 4 1 | (-) 4 | -0.004686 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 14 | -0.004214 |
| 3 2 1 1 | 2 1 2 2 | 4 3 | (-) 30 | -0.004905 |
| 3 2 1 1 | 1 2 1 2 | 1 4 | (-) 40 | 0.004686 |
| 3 2 1 1 | 1 2 2 2 | 3 4 | (-) 42 | 0.004905 |
| 4 2 2 1 | 1 1 1 2 | 5 3 | (-) 31 | 0.004846 |
| 1 2 3 1 | 2 1 1 1 | 7 1 | (-) 7 | 0.009231 |
| 1 2 3 1 | 5 1 1 1 | 10 1 | (+) 10 | 0.006181 |
| 1 2 3 1 | 5 1 1 1 | 10 1 | (-) 10 | -0.011872 |
| 1 2 3 1 | 1 1 1 2 | 6 3 | (-) 32 | -0.007980 |
| 1 2 3 1 | 5 1 1 2 | 10 3 | (-) 36 | -0.004629 |
| 7 2 5 1 | 1 1 1 1 | 11 1 | (+) 11 | 0.007519 |
| 7 2 5 1 | 1 1 1 1 | 11 1 | (-) 11 | -0.012458 |
| 7 2 5 1 | 2 1 1 1 | 12 1 | (+) 12 | -0.004659 |
| 7 2 5 1 | 2 1 1 1 | 12 1 | (-) 12 | 0.009175 |
| 7 2 5 1 | 1 1 1 2 | 11 3 | (-) 37 | -0.018537 |
| 7 2 5 1 | 2 1 1 2 | 12 3 | (-) 38 | 0.008506 |
| 3 1 1 2 | 1 1 1 1 | 1 5 | (+) 53 | 0.006181 |
| 3 1 1 2 | 1 1 1 1 | 1 5 | (-) 53 | 0.011872 |
| 3 1 1 2 | 1 1 2 1 | 3 5 | (-) 55 | 0.004629 |
| 3 1 1 2 | 1 2 2 1 | 3 6 | (-) 68 | -0.004846 |
| 3 1 1 2 | 1 3 2 1 | 3 7 | (-) 81 | 0.007980 |
| 3 1 1 2 | 1 4 1 1 | 1 8 | (-) 92 | 0.009231 |
| 1 1 3 2 | 1 1 1 1 | 6 5 | (-) 58 | 0.004261 |
| 1 1 3 2 | 2 3 1 1 | 7 7 | (-) 85 | 0.007182 |
| 1 1 3 2 | 5 3 1 1 | 10 7 | (-) 88 | -0.004261 |
| 1 1 3 2 | 1 4 1 1 | 6 8 | (+) 97 | 0.008777 |
| 1 1 3 2 | 1 4 1 1 | 6 8 | (-) 97 | 0.007182 |
| 7 1 5 2 | 1 2 1 1 | 11 6 | (+) 76 | -0.005906 |
| 7 1 5 2 | 1 3 1 1 | 11 7 | (+) 89 | 0.012308 |
| 7 1 5 2 | 1 3 1 1 | 11 7 | (-) 89 | -0.015537 |
| 7 1 5 2 | 2 3 1 1 | 12 7 | (-) 90 | 0.004242 |
| 3 6 1 5 | 1 1 1 1 | 1 11 | (+) 131 | 0.007519 |
| 3 6 1 5 | 1 1 1 1 | 1 11 | (-) 131 | 0.012458 |
| 3 6 1 5 | 1 1 2 1 | 3 11 | (-) 133 | 0.018537 |
| 3 6 1 5 | 1 2 1 1 | 1 12 | (+) 144 | -0.004659 |
| 3 6 1 5 | 1 2 1 1 | 1 12 | (-) 144 | -0.009175 |
| 3 6 1 5 | 1 2 2 1 | 3 12 | (-) 146 | -0.008506 |
| 4 6 2 5 | 1 1 1 1 | 5 11 | (+) 135 | -0.005906 |
| 1 6 3 5 | 1 1 1 1 | 6 11 | (+) 136 | 0.012308 |
| 1 6 3 5 | 1 1 1 1 | 6 11 | (-) 136 | 0.015537 |
| 1 6 3 5 | 1 2 1 1 | 6 12 | (-) 149 | -0.004242 |
| 4 1 1 1 | 1 2 1 2 | 1 7 | (+) 212 | 0.004248 |
| 4 1 1 1 | 1 2 1 2 | 1 7 | (-) 212 | 0.007586 |
| 4 1 1 1 | 1 2 2 2 | 2 7 | (+) 213 | -0.004738 |
| 4 1 1 1 | 1 3 2 2 | 2 8 | (-) 220 | -0.017369 |
| 4 1 1 1 | 1 4 1 2 | 1 9 | (-) 226 | 0.004627 |
| 4 1 1 1 | 1 4 2 2 | 2 9 | (-) 227 | 0.005434 |
| 3 1 2 1 | 2 2 1 2 | 4 7 | (+) 215 | -0.014414 |
| 3 1 2 1 | 2 2 1 2 | 4 7 | (-) 215 | 0.018029 |
| 3 1 2 1 | 1 3 1 2 | 3 8 | (-) 221 | 0.004472 |
| 3 1 2 1 | 2 3 1 2 | 4 8 | (-) 222 | -0.015622 |
| 2 1 3 1 | 2 1 1 2 | 6 6 | (+) 210 | 0.005187 |
| 2 1 3 1 | 1 2 1 2 | 5 7 | (-) 216 | 0.012428 |
| 2 1 3 1 | 2 2 1 2 | 6 7 | (-) 217 | 0.004354 |
| 2 1 3 1 | 2 3 1 2 | 6 8 | (+) 224 | 0.012822 |
| 2 1 3 1 | 2 3 1 2 | 6 8 | (-) 224 | -0.020067 |
| 8 1 5 1 | 1 1 1 2 | 7 6 | (-) 211 | 0.007038 |
| 8 1 5 1 | 1 2 1 2 | 7 7 | (-) 218 | -0.004336 |
| 8 1 5 1 | 1 3 1 2 | 7 8 | (+) 225 | 0.006124 |
| 8 1 5 1 | 1 3 1 2 | 7 8 | (-) 225 | -0.009774 |
| 3 2 2 2 | 2 2 1 1 | 4 12 | (+) 250 | 0.005187 |
| 2 2 3 2 | 1 2 1 1 | 5 12 | (-) 251 | 0.007038 |
| 2 2 3 2 | 2 2 1 1 | 6 12 | (+) 252 | -0.004248 |
| 2 2 3 2 | 2 2 1 1 | 6 12 | (-) 252 | -0.007586 |
| 8 2 5 2 | 1 2 1 1 | 7 12 | (+) 253 | -0.004738 |
| 4 3 1 3 | 1 1 2 1 | 2 13 | (+) 255 | -0.014414 |
| 4 3 1 3 | 1 1 2 1 | 2 13 | (-) 255 | 0.018029 |
| 4 3 1 3 | 1 2 2 1 | 2 14 | (-) 262 | -0.017369 |
| 3 3 2 3 | 1 1 1 1 | 3 13 | (-) 256 | 0.012428 |
| 3 3 2 3 | 2 1 1 1 | 4 13 | (-) 257 | -0.004354 |
| 3 3 2 3 | 1 2 1 1 | 3 14 | (-) 263 | 0.004472 |
| 3 3 2 3 | 2 2 1 1 | 4 14 | (+) 264 | 0.012822 |
| 3 3 2 3 | 2 2 1 1 | 4 14 | (-) 264 | -0.020067 |
| 2 3 3 3 | 1 1 1 1 | 5 13 | (-) 258 | -0.004336 |
| 2 3 3 3 | 1 2 1 1 | 5 14 | (+) 265 | 0.006124 |
| 2 3 3 3 | 1 2 1 1 | 5 14 | (-) 265 | -0.009774 |
| 2 3 3 3 | 2 2 1 1 | 6 14 | (-) 266 | 0.004627 |
| 8 3 5 3 | 1 1 1 1 | 7 13 | (-) 260 | -0.015622 |
| 8 3 5 3 | 1 2 1 1 | 7 14 | (-) 267 | -0.005434 |
| 8 6 2 1 | 1 1 1 2 | 7 4 | (-) 361 | -0.005219 |
| 5 6 3 1 | 1 1 1 2 | 8 4 | (-) 362 | -0.005440 |
| 3 6 5 1 | 1 1 1 1 | 14 1 | (-) 323 | 0.005298 |
| 3 6 5 1 | 1 2 1 1 | 14 2 | (-) 338 | -0.004700 |
| 3 6 5 1 | 1 1 1 2 | 14 4 | (-) 368 | 0.020167 |
| 3 6 5 1 | 1 2 1 2 | 14 5 | (-) 383 | -0.009979 |
| 7 5 1 2 | 1 2 2 1 | 4 8 | (-) 418 | 0.005219 |
| 7 5 1 2 | 1 3 2 1 | 4 9 | (-) 433 | 0.005440 |
| 3 5 5 2 | 1 1 1 1 | 14 7 | (-) 413 | 0.004395 |
| 3 5 5 2 | 1 2 1 1 | 14 8 | (-) 428 | 0.004486 |
| 7 2 1 5 | 1 1 1 1 | 1 14 | (-) 505 | -0.005298 |
| 7 2 1 5 | 2 1 1 1 | 2 14 | (-) 506 | 0.004700 |
| 7 2 1 5 | 1 1 2 1 | 4 14 | (-) 508 | -0.020167 |
| 7 2 1 5 | 2 1 2 1 | 5 14 | (-) 509 | 0.009979 |
| 8 2 2 5 | 1 1 1 1 | 7 14 | (-) 511 | -0.004486 |
| 5 2 3 5 | 6 1 1 1 | 13 14 | (-) 517 | -0.004395 |
| 3 2 5 5 | 2 1 1 1 | 15 14 | (-) 519 | -0.006492 |
| 3 2 5 5 | 1 2 1 1 | 14 15 | (-) 533 | 0.006492 |
| 8 5 1 1 | 1 2 2 2 | 2 8 | (-) 599 | -0.008458 |
| 8 5 1 1 | 1 4 1 2 | 1 10 | (-) 616 | -0.005242 |
| 8 5 1 1 | 1 4 2 2 | 2 10 | (-) 617 | 0.004514 |
| 7 5 2 1 | 1 2 1 2 | 3 8 | (-) 600 | -0.004311 |
| 7 5 2 1 | 2 4 1 2 | 4 10 | (-) 619 | -0.007735 |
| 7 5 2 1 | 3 4 1 2 | 5 10 | (-) 620 | 0.006699 |
| 6 5 3 1 | 3 6 1 1 | 8 6 | (-) 587 | 0.005848 |
| 4 5 5 1 | 1 6 1 1 | 9 6 | (-) 588 | 0.004206 |
| 4 5 5 1 | 1 1 1 2 | 9 7 | (+) 597 | -0.006220 |
| 7 6 2 2 | 3 2 1 1 | 5 14 | (-) 656 | 0.005848 |
| 6 6 3 2 | 1 2 1 1 | 6 14 | (-) 657 | 0.004206 |
| 6 6 3 2 | 3 3 1 1 | 8 15 | (-) 668 | -0.008458 |
| 4 6 5 2 | 1 3 1 1 | 9 15 | (-) 669 | -0.004311 |
| 8 7 1 3 | 1 3 1 1 | 1 18 | (-) 688 | -0.005242 |
| 8 7 1 3 | 1 3 2 1 | 2 18 | (-) 689 | 0.004514 |
| 6 7 3 3 | 2 2 1 1 | 7 17 | (+) 685 | 0.006220 |
| 6 7 3 3 | 2 2 1 1 | 7 17 | (-) 685 | -0.007735 |
| 6 7 3 3 | 3 2 1 1 | 8 17 | (-) 686 | 0.006699 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9994
Printed all single excitations greater than 0.198915
Printed all double excitations greater than 0.004160
*******************************************************************************
--------------------------
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= 0.948436
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8545353482 23.2530896816
2 0.9474959752 25.7826770177
3 0.9491125905 25.8266673588
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -106.099529092776194
@@ 5 2 -106.006568465835883
@@ 5 3 -106.004951850499509
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.2531 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3670 %
Double Excitation Contribution : 4.6330 %
||T1||/||T2|| : 4.5370
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 | | -0.421067 |
| 5 1 | 1 2 | 7 | | 0.868996 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 5 1 2 2 | 11 6 | 126 | -0.087868 |
| 1 1 5 1 | 2 1 1 2 | 20 6 | 135 | 0.100272 |
| 5 5 1 5 | 4 4 1 1 | 4 18 | 395 | -0.047753 |
| 1 5 5 5 | 3 2 1 1 | 21 16 | 366 | 0.046739 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9771
Printed all single excitations greater than 0.195312
Printed all double excitations greater than 0.043049
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.7827 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8141 %
Double Excitation Contribution : 4.1859 %
||T1||/||T2|| : 4.7843
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 | | 0.684033 |
| 7 3 | 1 1 | 16 | | -0.684033 |
+-----------------------------------------------------------------------------+
| 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | 0.078185 |
| 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | -0.078185 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9737
Printed all single excitations greater than 0.195769
Printed all double excitations greater than 0.040919
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.8267 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5965 %
Double Excitation Contribution : 5.4035 %
||T1||/||T2|| : 4.1841
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 | | 0.880645 |
| 5 1 | 1 2 | 7 | | 0.388646 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 2 2 1 1 | 2 12 | 255 | 0.048881 |
| 7 2 3 2 | 1 1 1 1 | 16 11 | 246 | 0.071517 |
| 5 3 1 3 | 1 2 2 1 | 7 14 | 306 | 0.071517 |
| 7 3 3 3 | 1 2 1 1 | 16 14 | 315 | 0.048881 |
| 5 5 1 5 | 1 3 2 1 | 7 17 | 375 | 0.097165 |
| 7 5 3 5 | 3 3 1 1 | 18 17 | 386 | -0.056272 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9768
Printed all single excitations greater than 0.194521
Printed all double excitations greater than 0.046491
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= 0.949113
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.854536 23.253096
2 0.947496 25.782674
3 0.949113 25.826676
Converged root to diff. -0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 3 -106.004951517048653
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.2531 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3670 %
Double Excitation Contribution : 4.6330 %
||T1||/||T2|| : 4.5370
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 | | -0.421069 |
| 5 1 | 1 2 | 7 | | 0.868996 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 5 1 2 2 | 11 6 | 126 | -0.087868 |
| 1 1 5 1 | 2 1 1 2 | 20 6 | 135 | 0.100272 |
| 5 5 1 5 | 4 4 1 1 | 4 18 | 395 | -0.047753 |
| 1 5 5 5 | 3 2 1 1 | 21 16 | 366 | 0.046739 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9771
Printed all single excitations greater than 0.195312
Printed all double excitations greater than 0.043049
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.7827 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8141 %
Double Excitation Contribution : 4.1859 %
||T1||/||T2|| : 4.7843
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 | | 0.684033 |
| 7 3 | 1 1 | 16 | | -0.684033 |
+-----------------------------------------------------------------------------+
| 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | 0.078185 |
| 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | -0.078185 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9737
Printed all single excitations greater than 0.195769
Printed all double excitations greater than 0.040919
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.8267 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5965 %
Double Excitation Contribution : 5.4035 %
||T1||/||T2|| : 4.1841
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 | | 0.880644 |
| 5 1 | 1 2 | 7 | | 0.388648 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 2 2 1 1 | 2 12 | 255 | 0.048881 |
| 7 2 3 2 | 1 1 1 1 | 16 11 | 246 | 0.071517 |
| 5 3 1 3 | 1 2 2 1 | 7 14 | 306 | 0.071517 |
| 7 3 3 3 | 1 2 1 1 | 16 14 | 315 | 0.048881 |
| 5 5 1 5 | 1 3 2 1 | 7 17 | 375 | 0.097164 |
| 7 5 3 5 | 3 3 1 1 | 18 17 | 386 | -0.056272 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9768
Printed all single excitations greater than 0.194521
Printed all double excitations greater than 0.046491
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= 0.947496
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.854535 23.253081
2 0.947496 25.782681
Converged root to diff. -0.000000 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 2 -106.006568321006441
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.2531 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3670 %
Double Excitation Contribution : 4.6330 %
||T1||/||T2|| : 4.5370
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 | | -0.421069 |
| 5 1 | 1 2 | 7 | | 0.868996 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 5 1 2 2 | 11 6 | 126 | -0.087868 |
| 1 1 5 1 | 2 1 1 2 | 20 6 | 135 | 0.100272 |
| 5 5 1 5 | 4 4 1 1 | 4 18 | 395 | -0.047753 |
| 1 5 5 5 | 3 2 1 1 | 21 16 | 366 | 0.046739 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9771
Printed all single excitations greater than 0.195312
Printed all double excitations greater than 0.043049
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.7827 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8141 %
Double Excitation Contribution : 4.1859 %
||T1||/||T2|| : 4.7843
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 | | 0.684033 |
| 7 3 | 1 1 | 16 | | -0.684033 |
+-----------------------------------------------------------------------------+
| 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | 0.078185 |
| 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | -0.078185 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9737
Printed all single excitations greater than 0.195769
Printed all double excitations greater than 0.040919
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.854535
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.854532 23.253007
Converged root to diff. 0.000003 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 1 -106.099532137718001
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.2530 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3809 %
Double Excitation Contribution : 4.6191 %
||T1||/||T2|| : 4.5442
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 | | -0.421018 |
| 5 1 | 1 2 | 7 | | 0.869100 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 5 1 2 2 | 11 6 | 126 | -0.087713 |
| 1 1 5 1 | 2 1 1 2 | 20 6 | 135 | 0.100053 |
| 5 5 1 5 | 4 4 1 1 | 4 18 | 395 | -0.047716 |
| 1 5 5 5 | 3 2 1 1 | 21 16 | 366 | 0.046704 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9771
Printed all single excitations greater than 0.195326
Printed all double excitations greater than 0.042984
*******************************************************************************
--------------------------
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= 0.915799
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7780363477 21.1714459864
2 0.8802271176 23.9521982900
3 0.9164867486 24.9388730397
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -106.176028093309938
@@ 5 2 -106.073837323370000
@@ 5 3 -106.037577692397875
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.1714 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3717 %
Double Excitation Contribution (+/-): 0.1176 % / 0.5107 %
||T1||/||T2|| : 12.5761
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 | | -0.564415 |
| 1 5 | 2 1 | 20 | | -0.200457 |
| 5 1 | 1 2 | 7 | | 0.781827 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 6 1 2 2 | 12 6 | (-) 127 | 0.018148 |
| 7 1 3 1 | 1 1 1 2 | 16 6 | (-) 131 | -0.015944 |
| 7 1 3 1 | 3 1 1 2 | 18 6 | (-) 133 | -0.015944 |
| 1 1 5 1 | 2 1 1 2 | 20 6 | (-) 135 | -0.016326 |
| 6 1 1 2 | 3 2 2 1 | 6 6 | (+) 541 | -0.016533 |
| 7 1 1 3 | 1 2 2 1 | 4 7 | (+) 749 | -0.016533 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9857
Printed all single excitations greater than 0.199371
Printed all double excitations greater than 0.015853
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.9522 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2636 %
Double Excitation Contribution (+/-): 0.1892 % / 0.5471 %
||T1||/||T2|| : 11.6103
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 | | 0.679233 |
| 7 3 | 1 1 | 16 | | 0.679233 |
+-----------------------------------------------------------------------------+
| 7 2 3 2 | 1 1 1 1 | 16 11 | (-) 246 | 0.017283 |
| 5 3 1 3 | 1 2 2 1 | 7 14 | (-) 306 | 0.017283 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9609
Printed all single excitations greater than 0.199262
Printed all double excitations greater than 0.017163
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.9389 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2650 %
Double Excitation Contribution (+/-): 0.1587 % / 0.5763 %
||T1||/||T2|| : 11.6209
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 | | 0.689156 |
| 7 3 | 1 1 | 16 | | -0.689156 |
+-----------------------------------------------------------------------------+
| 7 2 3 2 | 1 1 1 1 | 16 11 | (-) 246 | 0.017574 |
| 5 3 1 3 | 1 2 2 1 | 7 14 | (-) 306 | -0.017574 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9749
Printed all single excitations greater than 0.199264
Printed all double excitations greater than 0.017147
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= 0.916487
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.778037 21.171461
2 0.880228 23.952212
3 0.916487 24.938888
Converged root to diff. -0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 3 -106.037577154713446
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.1715 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3717 %
Double Excitation Contribution (+/-): 0.1176 % / 0.5107 %
||T1||/||T2|| : 12.5761
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 | | -0.564415 |
| 1 5 | 2 1 | 20 | | -0.200457 |
| 5 1 | 1 2 | 7 | | 0.781827 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 6 1 2 2 | 12 6 | (-) 127 | 0.018148 |
| 7 1 3 1 | 1 1 1 2 | 16 6 | (-) 131 | -0.015944 |
| 7 1 3 1 | 3 1 1 2 | 18 6 | (-) 133 | -0.015944 |
| 1 1 5 1 | 2 1 1 2 | 20 6 | (-) 135 | -0.016326 |
| 6 1 1 2 | 3 2 2 1 | 6 6 | (+) 541 | -0.016533 |
| 7 1 1 3 | 1 2 2 1 | 4 7 | (+) 749 | -0.016533 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9857
Printed all single excitations greater than 0.199371
Printed all double excitations greater than 0.015853
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.9522 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2636 %
Double Excitation Contribution (+/-): 0.1892 % / 0.5471 %
||T1||/||T2|| : 11.6103
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 | | 0.679233 |
| 7 3 | 1 1 | 16 | | 0.679233 |
+-----------------------------------------------------------------------------+
| 7 2 3 2 | 1 1 1 1 | 16 11 | (-) 246 | 0.017283 |
| 5 3 1 3 | 1 2 2 1 | 7 14 | (-) 306 | 0.017283 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9609
Printed all single excitations greater than 0.199262
Printed all double excitations greater than 0.017163
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.9389 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2650 %
Double Excitation Contribution (+/-): 0.1587 % / 0.5763 %
||T1||/||T2|| : 11.6209
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 | | 0.689156 |
| 7 3 | 1 1 | 16 | | -0.689156 |
+-----------------------------------------------------------------------------+
| 7 2 3 2 | 1 1 1 1 | 16 11 | (-) 246 | 0.017574 |
| 5 3 1 3 | 1 2 2 1 | 7 14 | (-) 306 | -0.017574 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9749
Printed all single excitations greater than 0.199264
Printed all double excitations greater than 0.017147
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= 0.880228
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.778023 21.171093
2 0.880221 23.952036
Converged root to diff. 0.000006 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 2 -106.073843295301472
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.1711 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3723 %
Double Excitation Contribution (+/-): 0.1174 % / 0.5102 %
||T1||/||T2|| : 12.5826
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 | | -0.564386 |
| 1 5 | 2 1 | 20 | | -0.200452 |
| 5 1 | 1 2 | 7 | | 0.781855 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 6 1 2 2 | 12 6 | (-) 127 | 0.018134 |
| 7 1 3 1 | 1 1 1 2 | 16 6 | (-) 131 | -0.015929 |
| 7 1 3 1 | 3 1 1 2 | 18 6 | (-) 133 | -0.015929 |
| 1 1 5 1 | 2 1 1 2 | 20 6 | (-) 135 | -0.016312 |
| 6 1 1 2 | 3 2 2 1 | 6 6 | (+) 541 | -0.016515 |
| 7 1 1 3 | 1 2 2 1 | 4 7 | (+) 749 | -0.016515 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9857
Printed all single excitations greater than 0.199371
Printed all double excitations greater than 0.015845
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.9520 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2644 %
Double Excitation Contribution (+/-): 0.1890 % / 0.5466 %
||T1||/||T2|| : 11.6164
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 | | 0.679233 |
| 7 3 | 1 1 | 16 | | 0.679233 |
+-----------------------------------------------------------------------------+
| 7 2 3 2 | 1 1 1 1 | 16 11 | (-) 246 | 0.017270 |
| 5 3 1 3 | 1 2 2 1 | 7 14 | (-) 306 | 0.017270 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9609
Printed all single excitations greater than 0.199263
Printed all double excitations greater than 0.017154
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.778023
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.777989 21.170151
Converged root to diff. 0.000035 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 1 -106.176075693171811
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.1702 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3741 %
Double Excitation Contribution (+/-): 0.1170 % / 0.5089 %
||T1||/||T2|| : 12.6008
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 | | -0.564327 |
| 1 5 | 2 1 | 20 | | -0.200420 |
| 5 1 | 1 2 | 7 | | 0.781921 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 6 1 2 2 | 12 6 | (-) 127 | 0.018099 |
| 7 1 3 1 | 1 1 1 2 | 16 6 | (-) 131 | -0.015890 |
| 7 1 3 1 | 3 1 1 2 | 18 6 | (-) 133 | -0.015890 |
| 1 1 5 1 | 2 1 1 2 | 20 6 | (-) 135 | -0.016265 |
| 6 1 1 2 | 3 2 2 1 | 6 6 | (+) 541 | -0.016471 |
| 7 1 1 3 | 1 2 2 1 | 4 7 | (+) 749 | -0.016471 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9857
Printed all single excitations greater than 0.199373
Printed all double excitations greater than 0.015822
*******************************************************************************
--------------------------
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= 1.189102
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6705705646 18.2471532745
2 0.8508305768 23.1522777238
3 1.1877148783 32.3193658856
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -106.283493876358193
@@ 6 2 -106.103233864171699
@@ 6 3 -105.766349562694089
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.2472 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6258 %
Double Excitation Contribution : 4.3742 %
||T1||/||T2|| : 4.6756
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 | | 0.964856 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.091436 |
| 1 1 5 2 | 1 4 1 1 | 19 8 | 180 | -0.049275 |
| 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.061584 |
| 5 4 1 3 | 6 1 2 1 | 12 10 | 219 | -0.044010 |
| 5 6 1 5 | 5 2 1 1 | 5 12 | 258 | -0.059328 |
| 6 1 1 1 | 3 5 2 1 | 6 5 | 365 | -0.044279 |
| 5 1 2 1 | 1 5 1 1 | 7 5 | 366 | -0.045515 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9772
Printed all single excitations greater than 0.195577
Printed all double excitations greater than 0.041829
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.1523 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9915 %
Double Excitation Contribution : 4.0085 %
||T1||/||T2|| : 4.8935
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 | | 0.974996 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 5 4 2 1 | 11 8 | 172 | -0.042913 |
| 6 1 2 2 | 2 5 1 1 | 14 9 | 198 | 0.060594 |
| 1 1 5 2 | 3 3 1 1 | 21 7 | 159 | 0.058767 |
| 5 4 1 3 | 4 1 1 1 | 4 10 | 211 | -0.043615 |
| 5 6 1 5 | 5 2 1 1 | 5 12 | 258 | 0.050368 |
| 1 6 5 5 | 2 1 1 1 | 20 11 | 250 | -0.071338 |
| 5 5 2 5 | 6 4 1 1 | 12 18 | 566 | -0.055846 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9860
Printed all single excitations greater than 0.195950
Printed all double excitations greater than 0.040043
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 32.3194 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2077 %
Double Excitation Contribution : 5.7923 %
||T1||/||T2|| : 4.0329
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 | | 0.965534 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 2 2 1 2 | 20 4 | 89 | 0.067740 |
| 6 1 1 1 | 3 4 2 2 | 6 9 | 425 | -0.085489 |
| 5 1 2 1 | 5 4 1 2 | 11 9 | 430 | 0.058940 |
| 8 1 3 1 | 1 4 1 2 | 13 9 | 432 | 0.051292 |
| 2 1 5 1 | 2 5 1 1 | 15 5 | 374 | 0.067264 |
| 2 1 5 1 | 2 4 1 2 | 15 9 | 434 | 0.102461 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9825
Printed all single excitations greater than 0.194121
Printed all double excitations greater than 0.048134
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= 1.187715
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.670570 18.247125
2 0.850830 23.152269
3 1.187715 32.319361
Converged root to diff. 0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 3 -105.766349752853756
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.2471 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6258 %
Double Excitation Contribution : 4.3742 %
||T1||/||T2|| : 4.6756
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 | | 0.964856 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.091436 |
| 1 1 5 2 | 1 4 1 1 | 19 8 | 180 | -0.049275 |
| 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.061584 |
| 5 4 1 3 | 6 1 2 1 | 12 10 | 219 | -0.044010 |
| 5 6 1 5 | 5 2 1 1 | 5 12 | 258 | -0.059328 |
| 6 1 1 1 | 3 5 2 1 | 6 5 | 365 | -0.044279 |
| 5 1 2 1 | 1 5 1 1 | 7 5 | 366 | -0.045515 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9772
Printed all single excitations greater than 0.195577
Printed all double excitations greater than 0.041829
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.1523 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9915 %
Double Excitation Contribution : 4.0085 %
||T1||/||T2|| : 4.8935
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 | | 0.974996 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 5 4 2 1 | 11 8 | 172 | -0.042913 |
| 6 1 2 2 | 2 5 1 1 | 14 9 | 198 | 0.060594 |
| 1 1 5 2 | 3 3 1 1 | 21 7 | 159 | 0.058767 |
| 5 4 1 3 | 4 1 1 1 | 4 10 | 211 | -0.043615 |
| 5 6 1 5 | 5 2 1 1 | 5 12 | 258 | 0.050368 |
| 1 6 5 5 | 2 1 1 1 | 20 11 | 250 | -0.071338 |
| 5 5 2 5 | 6 4 1 1 | 12 18 | 566 | -0.055846 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9860
Printed all single excitations greater than 0.195950
Printed all double excitations greater than 0.040043
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 32.3194 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2077 %
Double Excitation Contribution : 5.7923 %
||T1||/||T2|| : 4.0329
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 | | 0.965534 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 2 2 1 2 | 20 4 | 89 | 0.067740 |
| 6 1 1 1 | 3 4 2 2 | 6 9 | 425 | -0.085489 |
| 5 1 2 1 | 5 4 1 2 | 11 9 | 430 | 0.058940 |
| 8 1 3 1 | 1 4 1 2 | 13 9 | 432 | 0.051292 |
| 2 1 5 1 | 2 5 1 1 | 15 5 | 374 | 0.067264 |
| 2 1 5 1 | 2 4 1 2 | 15 9 | 434 | 0.102461 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9825
Printed all single excitations greater than 0.194121
Printed all double excitations greater than 0.048134
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= 0.850830
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.670438 18.243535
2 0.850821 23.152024
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 -106.103243200064000
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.2435 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6802 %
Double Excitation Contribution : 4.3198 %
||T1||/||T2|| : 4.7063
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 | | 0.965134 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.090661 |
| 1 1 5 2 | 1 4 1 1 | 19 8 | 180 | -0.049142 |
| 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.060982 |
| 5 4 1 3 | 6 1 2 1 | 12 10 | 219 | -0.043879 |
| 5 6 1 5 | 5 2 1 1 | 5 12 | 258 | -0.058964 |
| 6 1 1 1 | 3 5 2 1 | 6 5 | 365 | -0.043803 |
| 5 1 2 1 | 1 5 1 1 | 7 5 | 366 | -0.045119 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9773
Printed all single excitations greater than 0.195632
Printed all double excitations greater than 0.041568
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.1520 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0353 %
Double Excitation Contribution : 3.9647 %
||T1||/||T2|| : 4.9217
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 | | 0.975229 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 5 4 2 1 | 11 8 | 172 | -0.042794 |
| 6 1 2 2 | 2 5 1 1 | 14 9 | 198 | 0.060048 |
| 1 1 5 2 | 3 3 1 1 | 21 7 | 159 | 0.058285 |
| 5 4 1 3 | 4 1 1 1 | 4 10 | 211 | -0.043480 |
| 5 6 1 5 | 5 2 1 1 | 5 12 | 258 | 0.049986 |
| 1 6 5 5 | 2 1 1 1 | 20 11 | 250 | -0.070840 |
| 5 5 2 5 | 6 4 1 1 | 12 18 | 566 | -0.055425 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9861
Printed all single excitations greater than 0.195995
Printed all double excitations greater than 0.039823
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.670438
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.670382 18.242034
Converged root to diff. 0.000055 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 1 -106.283682019857238
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.2420 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7049 %
Double Excitation Contribution : 4.2951 %
||T1||/||T2|| : 4.7204
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 | | 0.965264 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.090315 |
| 1 1 5 2 | 1 4 1 1 | 19 8 | 180 | -0.049080 |
| 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.060716 |
| 5 4 1 3 | 6 1 2 1 | 12 10 | 219 | -0.043817 |
| 5 6 1 5 | 5 2 1 1 | 5 12 | 258 | -0.058791 |
| 6 1 1 1 | 3 5 2 1 | 6 5 | 365 | -0.043593 |
| 5 1 2 1 | 1 5 1 1 | 7 5 | 366 | -0.044936 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9774
Printed all single excitations greater than 0.195658
Printed all double excitations greater than 0.041449
*******************************************************************************
--------------------------
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= 1.175216
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6100182919 16.5994421166
2 0.8388772923 22.8270123056
3 1.1744603158 31.9586908920
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -106.344046149082075
@@ 6 2 -106.115187148712167
@@ 6 3 -105.779604125227024
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.5994 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0374 %
Double Excitation Contribution (+/-): 0.1948 % / 0.7678 %
||T1||/||T2|| : 10.1435
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 | | 0.974923 |
+-----------------------------------------------------------------------------+
| 1 1 5 2 | 1 4 1 1 | 19 8 | (-) 180 | -0.020800 |
| 1 1 5 2 | 4 5 1 1 | 22 9 | (-) 206 | 0.032356 |
| 5 4 1 3 | 6 1 2 1 | 12 10 | (-) 219 | -0.023148 |
| 5 6 1 5 | 5 2 1 1 | 5 12 | (-) 258 | -0.026190 |
| 5 1 2 1 | 1 5 1 1 | 7 5 | (-) 366 | 0.019884 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9765
Printed all single excitations greater than 0.199035
Printed all double excitations greater than 0.019622
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.8270 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9712 %
Double Excitation Contribution (+/-): 0.1605 % / 0.8683 %
||T1||/||T2|| : 9.8082
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 | | 0.986925 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 5 4 2 1 | 11 8 | (-) 172 | -0.021627 |
| 6 1 2 2 | 2 5 1 1 | 14 9 | (-) 198 | 0.030534 |
| 1 1 5 2 | 3 3 1 1 | 21 7 | (-) 159 | 0.030822 |
| 5 4 1 3 | 4 1 1 1 | 4 10 | (-) 211 | -0.021825 |
| 5 6 1 5 | 5 2 1 1 | 5 12 | (-) 258 | -0.021398 |
| 5 5 2 5 | 6 4 1 1 | 12 18 | (-) 566 | 0.032591 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9891
Printed all single excitations greater than 0.198969
Printed all double excitations greater than 0.020286
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 31.9587 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3731 %
Double Excitation Contribution (+/-): 0.3038 % / 1.3230 %
||T1||/||T2|| : 7.7761
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 | | 0.982466 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 2 2 1 2 | 20 4 | (-) 89 | -0.027475 |
| 6 1 1 1 | 3 4 2 2 | 6 9 | (+) 425 | -0.028769 |
| 6 1 1 1 | 3 4 2 2 | 6 9 | (-) 425 | 0.044805 |
| 5 1 2 1 | 5 4 1 2 | 11 9 | (-) 430 | -0.031237 |
| 8 1 3 1 | 1 4 1 2 | 13 9 | (-) 432 | -0.026133 |
| 2 1 5 1 | 2 5 1 1 | 15 5 | (-) 374 | 0.039592 |
| 2 1 5 1 | 2 4 1 2 | 15 9 | (-) 434 | -0.037529 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9866
Printed all single excitations greater than 0.198366
Printed all double excitations greater than 0.025510
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= 1.174460
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.610017 16.599418
2 0.838877 22.826997
3 1.174459 31.958662
Converged root to diff. 0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 3 -105.779605182513265
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.5994 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0374 %
Double Excitation Contribution (+/-): 0.1948 % / 0.7678 %
||T1||/||T2|| : 10.1435
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 | | 0.974923 |
+-----------------------------------------------------------------------------+
| 1 1 5 2 | 1 4 1 1 | 19 8 | (-) 180 | -0.020800 |
| 1 1 5 2 | 4 5 1 1 | 22 9 | (-) 206 | 0.032356 |
| 5 4 1 3 | 6 1 2 1 | 12 10 | (-) 219 | -0.023148 |
| 5 6 1 5 | 5 2 1 1 | 5 12 | (-) 258 | -0.026190 |
| 5 1 2 1 | 1 5 1 1 | 7 5 | (-) 366 | 0.019884 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9765
Printed all single excitations greater than 0.199035
Printed all double excitations greater than 0.019622
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.8270 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9712 %
Double Excitation Contribution (+/-): 0.1605 % / 0.8683 %
||T1||/||T2|| : 9.8082
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 | | 0.986925 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 5 4 2 1 | 11 8 | (-) 172 | -0.021627 |
| 6 1 2 2 | 2 5 1 1 | 14 9 | (-) 198 | 0.030534 |
| 1 1 5 2 | 3 3 1 1 | 21 7 | (-) 159 | 0.030822 |
| 5 4 1 3 | 4 1 1 1 | 4 10 | (-) 211 | -0.021825 |
| 5 6 1 5 | 5 2 1 1 | 5 12 | (-) 258 | -0.021398 |
| 5 5 2 5 | 6 4 1 1 | 12 18 | (-) 566 | 0.032591 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9891
Printed all single excitations greater than 0.198969
Printed all double excitations greater than 0.020286
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 31.9587 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3731 %
Double Excitation Contribution (+/-): 0.3038 % / 1.3230 %
||T1||/||T2|| : 7.7761
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 | | 0.982466 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 2 2 1 2 | 20 4 | (-) 89 | -0.027475 |
| 6 1 1 1 | 3 4 2 2 | 6 9 | (+) 425 | -0.028769 |
| 6 1 1 1 | 3 4 2 2 | 6 9 | (-) 425 | 0.044805 |
| 5 1 2 1 | 5 4 1 2 | 11 9 | (-) 430 | -0.031237 |
| 8 1 3 1 | 1 4 1 2 | 13 9 | (-) 432 | -0.026133 |
| 2 1 5 1 | 2 5 1 1 | 15 5 | (-) 374 | 0.039592 |
| 2 1 5 1 | 2 4 1 2 | 15 9 | (-) 434 | -0.037529 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9866
Printed all single excitations greater than 0.198366
Printed all double excitations greater than 0.025510
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= 0.838877
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.609917 16.596675
2 0.838859 22.826521
Converged root to diff. 0.000017 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 2 -106.115205193329246
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.5967 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0485 %
Double Excitation Contribution (+/-): 0.1924 % / 0.7591 %
||T1||/||T2|| : 10.2027
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 | | 0.975010 |
+-----------------------------------------------------------------------------+
| 1 1 5 2 | 1 4 1 1 | 19 8 | (-) 180 | -0.020750 |
| 1 1 5 2 | 4 5 1 1 | 22 9 | (-) 206 | 0.032085 |
| 5 4 1 3 | 6 1 2 1 | 12 10 | (-) 219 | -0.023088 |
| 5 6 1 5 | 5 2 1 1 | 5 12 | (-) 258 | -0.026022 |
| 5 1 2 1 | 1 5 1 1 | 7 5 | (-) 366 | 0.019716 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9766
Printed all single excitations greater than 0.199046
Printed all double excitations greater than 0.019509
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.8265 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9819 %
Double Excitation Contribution (+/-): 0.1586 % / 0.8595 %
||T1||/||T2|| : 9.8601
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 | | 0.986972 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 5 4 2 1 | 11 8 | (-) 172 | -0.021577 |
| 6 1 2 2 | 2 5 1 1 | 14 9 | (-) 198 | 0.030279 |
| 1 1 5 2 | 3 3 1 1 | 21 7 | (-) 159 | 0.030586 |
| 5 4 1 3 | 4 1 1 1 | 4 10 | (-) 211 | -0.021765 |
| 5 6 1 5 | 5 2 1 1 | 5 12 | (-) 258 | -0.021221 |
| 5 5 2 5 | 6 4 1 1 | 12 18 | (-) 566 | 0.032390 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9891
Printed all single excitations greater than 0.198979
Printed all double excitations greater than 0.020180
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.609917
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.609867 16.595339
Converged root to diff. 0.000049 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 1 -106.344196947043670
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.5953 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0550 %
Double Excitation Contribution (+/-): 0.1910 % / 0.7540 %
||T1||/||T2|| : 10.2383
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 | | 0.975060 |
+-----------------------------------------------------------------------------+
| 1 1 5 2 | 1 4 1 1 | 19 8 | (-) 180 | -0.020719 |
| 1 1 5 2 | 4 5 1 1 | 22 9 | (-) 206 | 0.031915 |
| 5 4 1 3 | 6 1 2 1 | 12 10 | (-) 219 | -0.023046 |
| 5 6 1 5 | 5 2 1 1 | 5 12 | (-) 258 | -0.025928 |
| 5 1 2 1 | 1 5 1 1 | 7 5 | (-) 366 | 0.019617 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9766
Printed all single excitations greater than 0.199053
Printed all double excitations greater than 0.019442
*******************************************************************************
--------------------------
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= 1.189102
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6705705646 18.2471532745
2 0.8508305768 23.1522777238
3 1.1877148783 32.3193658856
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -106.283493876358179
@@ 7 2 -106.103233864171699
@@ 7 3 -105.766349562694103
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.2472 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6258 %
Double Excitation Contribution : 4.3742 %
||T1||/||T2|| : 4.6756
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 | | 0.964856 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.061584 |
| 5 1 1 3 | 6 5 2 1 | 12 10 | 219 | -0.049275 |
| 1 1 5 3 | 1 3 1 1 | 19 8 | 180 | -0.044010 |
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.091436 |
| 5 7 1 5 | 5 2 1 1 | 5 12 | 258 | -0.059328 |
| 7 1 1 1 | 3 5 2 1 | 6 5 | 470 | -0.044279 |
| 8 1 2 1 | 1 5 1 1 | 7 5 | 471 | -0.045515 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9772
Printed all single excitations greater than 0.195577
Printed all double excitations greater than 0.041829
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.1523 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9915 %
Double Excitation Contribution : 4.0085 %
||T1||/||T2|| : 4.8935
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 | | 0.974996 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 5 3 2 1 | 11 8 | 172 | -0.043615 |
| 5 1 1 3 | 4 5 1 1 | 4 10 | 211 | -0.042913 |
| 6 1 2 3 | 2 4 1 1 | 14 9 | 198 | 0.058767 |
| 1 1 5 3 | 3 2 1 1 | 21 7 | 159 | 0.060594 |
| 5 7 1 5 | 5 2 1 1 | 5 12 | 258 | 0.050368 |
| 1 7 5 5 | 2 1 1 1 | 20 11 | 250 | -0.071338 |
| 5 5 3 5 | 5 4 1 1 | 12 18 | 671 | -0.055846 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9860
Printed all single excitations greater than 0.195950
Printed all double excitations greater than 0.040043
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 32.3194 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2077 %
Double Excitation Contribution : 5.7923 %
||T1||/||T2|| : 4.0329
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 | | 0.965534 |
+-----------------------------------------------------------------------------+
| 1 3 5 1 | 2 2 1 2 | 20 4 | 89 | 0.067740 |
| 5 1 3 1 | 4 5 1 2 | 11 10 | 550 | -0.085489 |
| 3 1 5 1 | 2 5 1 1 | 15 5 | 479 | 0.067264 |
| 7 2 1 2 | 1 1 1 1 | 1 11 | 555 | 0.051292 |
| 7 2 1 2 | 3 1 1 1 | 3 11 | 557 | 0.058940 |
| 7 2 1 2 | 2 1 2 1 | 5 11 | 559 | 0.102461 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9825
Printed all single excitations greater than 0.194121
Printed all double excitations greater than 0.048134
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= 1.187715
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.670570 18.247125
2 0.850830 23.152269
3 1.187715 32.319361
Converged root to diff. 0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 3 -105.766349752853742
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.2471 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6258 %
Double Excitation Contribution : 4.3742 %
||T1||/||T2|| : 4.6756
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 | | 0.964856 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.061584 |
| 5 1 1 3 | 6 5 2 1 | 12 10 | 219 | -0.049275 |
| 1 1 5 3 | 1 3 1 1 | 19 8 | 180 | -0.044010 |
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.091436 |
| 5 7 1 5 | 5 2 1 1 | 5 12 | 258 | -0.059328 |
| 7 1 1 1 | 3 5 2 1 | 6 5 | 470 | -0.044279 |
| 8 1 2 1 | 1 5 1 1 | 7 5 | 471 | -0.045515 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9772
Printed all single excitations greater than 0.195577
Printed all double excitations greater than 0.041829
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.1523 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9915 %
Double Excitation Contribution : 4.0085 %
||T1||/||T2|| : 4.8935
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 | | 0.974996 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 5 3 2 1 | 11 8 | 172 | -0.043615 |
| 5 1 1 3 | 4 5 1 1 | 4 10 | 211 | -0.042913 |
| 6 1 2 3 | 2 4 1 1 | 14 9 | 198 | 0.058767 |
| 1 1 5 3 | 3 2 1 1 | 21 7 | 159 | 0.060594 |
| 5 7 1 5 | 5 2 1 1 | 5 12 | 258 | 0.050368 |
| 1 7 5 5 | 2 1 1 1 | 20 11 | 250 | -0.071338 |
| 5 5 3 5 | 5 4 1 1 | 12 18 | 671 | -0.055846 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9860
Printed all single excitations greater than 0.195950
Printed all double excitations greater than 0.040043
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 32.3194 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2077 %
Double Excitation Contribution : 5.7923 %
||T1||/||T2|| : 4.0329
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 | | 0.965534 |
+-----------------------------------------------------------------------------+
| 1 3 5 1 | 2 2 1 2 | 20 4 | 89 | 0.067740 |
| 5 1 3 1 | 4 5 1 2 | 11 10 | 550 | -0.085489 |
| 3 1 5 1 | 2 5 1 1 | 15 5 | 479 | 0.067264 |
| 7 2 1 2 | 1 1 1 1 | 1 11 | 555 | 0.051292 |
| 7 2 1 2 | 3 1 1 1 | 3 11 | 557 | 0.058940 |
| 7 2 1 2 | 2 1 2 1 | 5 11 | 559 | 0.102461 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9825
Printed all single excitations greater than 0.194121
Printed all double excitations greater than 0.048134
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= 0.850830
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.670438 18.243535
2 0.850821 23.152024
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 -106.103243200064000
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.2435 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6802 %
Double Excitation Contribution : 4.3198 %
||T1||/||T2|| : 4.7063
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 | | 0.965134 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.060982 |
| 5 1 1 3 | 6 5 2 1 | 12 10 | 219 | -0.049142 |
| 1 1 5 3 | 1 3 1 1 | 19 8 | 180 | -0.043879 |
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.090661 |
| 5 7 1 5 | 5 2 1 1 | 5 12 | 258 | -0.058964 |
| 7 1 1 1 | 3 5 2 1 | 6 5 | 470 | -0.043803 |
| 8 1 2 1 | 1 5 1 1 | 7 5 | 471 | -0.045119 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9773
Printed all single excitations greater than 0.195632
Printed all double excitations greater than 0.041568
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.1520 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0353 %
Double Excitation Contribution : 3.9647 %
||T1||/||T2|| : 4.9217
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 | | 0.975229 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 5 3 2 1 | 11 8 | 172 | -0.043480 |
| 5 1 1 3 | 4 5 1 1 | 4 10 | 211 | -0.042794 |
| 6 1 2 3 | 2 4 1 1 | 14 9 | 198 | 0.058285 |
| 1 1 5 3 | 3 2 1 1 | 21 7 | 159 | 0.060048 |
| 5 7 1 5 | 5 2 1 1 | 5 12 | 258 | 0.049986 |
| 1 7 5 5 | 2 1 1 1 | 20 11 | 250 | -0.070840 |
| 5 5 3 5 | 5 4 1 1 | 12 18 | 671 | -0.055425 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9861
Printed all single excitations greater than 0.195995
Printed all double excitations greater than 0.039823
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.670438
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.670382 18.242034
Converged root to diff. 0.000055 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 1 -106.283682019857238
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.2420 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7049 %
Double Excitation Contribution : 4.2951 %
||T1||/||T2|| : 4.7204
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 | | 0.965264 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.060716 |
| 5 1 1 3 | 6 5 2 1 | 12 10 | 219 | -0.049080 |
| 1 1 5 3 | 1 3 1 1 | 19 8 | 180 | -0.043817 |
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.090315 |
| 5 7 1 5 | 5 2 1 1 | 5 12 | 258 | -0.058791 |
| 7 1 1 1 | 3 5 2 1 | 6 5 | 470 | -0.043593 |
| 8 1 2 1 | 1 5 1 1 | 7 5 | 471 | -0.044936 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9774
Printed all single excitations greater than 0.195658
Printed all double excitations greater than 0.041449
*******************************************************************************
--------------------------
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= 1.175216
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6100182919 16.5994421166
2 0.8388772923 22.8270123056
3 1.1744603158 31.9586908920
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -106.344046149082075
@@ 7 2 -106.115187148712167
@@ 7 3 -105.779604125227038
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.5994 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0374 %
Double Excitation Contribution (+/-): 0.1948 % / 0.7678 %
||T1||/||T2|| : 10.1435
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 | | 0.974923 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 3 1 1 | 6 8 | (-) 167 | 0.032356 |
| 5 1 1 3 | 6 5 2 1 | 12 10 | (-) 219 | -0.020800 |
| 1 1 5 3 | 1 3 1 1 | 19 8 | (-) 180 | -0.023148 |
| 5 7 1 5 | 5 2 1 1 | 5 12 | (-) 258 | -0.026190 |
| 8 1 2 1 | 1 5 1 1 | 7 5 | (-) 471 | 0.019884 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9765
Printed all single excitations greater than 0.199035
Printed all double excitations greater than 0.019622
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.8270 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9712 %
Double Excitation Contribution (+/-): 0.1605 % / 0.8683 %
||T1||/||T2|| : 9.8082
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 | | 0.986925 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 5 3 2 1 | 11 8 | (-) 172 | -0.021825 |
| 5 1 1 3 | 4 5 1 1 | 4 10 | (-) 211 | -0.021627 |
| 6 1 2 3 | 2 4 1 1 | 14 9 | (-) 198 | 0.030822 |
| 1 1 5 3 | 3 2 1 1 | 21 7 | (-) 159 | 0.030534 |
| 5 7 1 5 | 5 2 1 1 | 5 12 | (-) 258 | -0.021398 |
| 5 5 3 5 | 5 4 1 1 | 12 18 | (-) 671 | 0.032591 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9891
Printed all single excitations greater than 0.198969
Printed all double excitations greater than 0.020286
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 31.9587 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3731 %
Double Excitation Contribution (+/-): 0.3038 % / 1.3230 %
||T1||/||T2|| : 7.7761
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 | | 0.982466 |
+-----------------------------------------------------------------------------+
| 1 3 5 1 | 2 2 1 2 | 20 4 | (-) 89 | -0.027475 |
| 5 1 3 1 | 4 5 1 2 | 11 10 | (+) 550 | -0.028769 |
| 5 1 3 1 | 4 5 1 2 | 11 10 | (-) 550 | 0.044805 |
| 3 1 5 1 | 2 5 1 1 | 15 5 | (-) 479 | 0.039592 |
| 7 2 1 2 | 1 1 1 1 | 1 11 | (-) 555 | -0.026133 |
| 7 2 1 2 | 3 1 1 1 | 3 11 | (-) 557 | -0.031237 |
| 7 2 1 2 | 2 1 2 1 | 5 11 | (-) 559 | -0.037529 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9866
Printed all single excitations greater than 0.198366
Printed all double excitations greater than 0.025510
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= 1.174460
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.610017 16.599418
2 0.838877 22.826997
3 1.174459 31.958662
Converged root to diff. 0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 3 -105.779605182513237
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.5994 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0374 %
Double Excitation Contribution (+/-): 0.1948 % / 0.7678 %
||T1||/||T2|| : 10.1435
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 | | 0.974923 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 3 1 1 | 6 8 | (-) 167 | 0.032356 |
| 5 1 1 3 | 6 5 2 1 | 12 10 | (-) 219 | -0.020800 |
| 1 1 5 3 | 1 3 1 1 | 19 8 | (-) 180 | -0.023148 |
| 5 7 1 5 | 5 2 1 1 | 5 12 | (-) 258 | -0.026190 |
| 8 1 2 1 | 1 5 1 1 | 7 5 | (-) 471 | 0.019884 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9765
Printed all single excitations greater than 0.199035
Printed all double excitations greater than 0.019622
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.8270 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9712 %
Double Excitation Contribution (+/-): 0.1605 % / 0.8683 %
||T1||/||T2|| : 9.8082
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 | | 0.986925 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 5 3 2 1 | 11 8 | (-) 172 | -0.021825 |
| 5 1 1 3 | 4 5 1 1 | 4 10 | (-) 211 | -0.021627 |
| 6 1 2 3 | 2 4 1 1 | 14 9 | (-) 198 | 0.030822 |
| 1 1 5 3 | 3 2 1 1 | 21 7 | (-) 159 | 0.030534 |
| 5 7 1 5 | 5 2 1 1 | 5 12 | (-) 258 | -0.021398 |
| 5 5 3 5 | 5 4 1 1 | 12 18 | (-) 671 | 0.032591 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9891
Printed all single excitations greater than 0.198969
Printed all double excitations greater than 0.020286
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 31.9587 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3731 %
Double Excitation Contribution (+/-): 0.3038 % / 1.3230 %
||T1||/||T2|| : 7.7761
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 | | 0.982466 |
+-----------------------------------------------------------------------------+
| 1 3 5 1 | 2 2 1 2 | 20 4 | (-) 89 | -0.027475 |
| 5 1 3 1 | 4 5 1 2 | 11 10 | (+) 550 | -0.028769 |
| 5 1 3 1 | 4 5 1 2 | 11 10 | (-) 550 | 0.044805 |
| 3 1 5 1 | 2 5 1 1 | 15 5 | (-) 479 | 0.039592 |
| 7 2 1 2 | 1 1 1 1 | 1 11 | (-) 555 | -0.026133 |
| 7 2 1 2 | 3 1 1 1 | 3 11 | (-) 557 | -0.031237 |
| 7 2 1 2 | 2 1 2 1 | 5 11 | (-) 559 | -0.037529 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9866
Printed all single excitations greater than 0.198366
Printed all double excitations greater than 0.025510
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= 0.838877
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.609917 16.596675
2 0.838859 22.826521
Converged root to diff. 0.000017 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 2 -106.115205193329246
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.5967 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0485 %
Double Excitation Contribution (+/-): 0.1924 % / 0.7591 %
||T1||/||T2|| : 10.2027
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 | | 0.975010 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 3 1 1 | 6 8 | (-) 167 | 0.032085 |
| 5 1 1 3 | 6 5 2 1 | 12 10 | (-) 219 | -0.020750 |
| 1 1 5 3 | 1 3 1 1 | 19 8 | (-) 180 | -0.023088 |
| 5 7 1 5 | 5 2 1 1 | 5 12 | (-) 258 | -0.026022 |
| 8 1 2 1 | 1 5 1 1 | 7 5 | (-) 471 | 0.019716 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9766
Printed all single excitations greater than 0.199046
Printed all double excitations greater than 0.019509
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.8265 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9819 %
Double Excitation Contribution (+/-): 0.1586 % / 0.8595 %
||T1||/||T2|| : 9.8601
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 | | 0.986972 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 5 3 2 1 | 11 8 | (-) 172 | -0.021765 |
| 5 1 1 3 | 4 5 1 1 | 4 10 | (-) 211 | -0.021577 |
| 6 1 2 3 | 2 4 1 1 | 14 9 | (-) 198 | 0.030586 |
| 1 1 5 3 | 3 2 1 1 | 21 7 | (-) 159 | 0.030279 |
| 5 7 1 5 | 5 2 1 1 | 5 12 | (-) 258 | -0.021221 |
| 5 5 3 5 | 5 4 1 1 | 12 18 | (-) 671 | 0.032390 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9891
Printed all single excitations greater than 0.198979
Printed all double excitations greater than 0.020180
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.609917
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.609867 16.595339
Converged root to diff. 0.000049 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 1 -106.344196947043670
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.5953 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0550 %
Double Excitation Contribution (+/-): 0.1910 % / 0.7540 %
||T1||/||T2|| : 10.2383
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 | | 0.975060 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 3 1 1 | 6 8 | (-) 167 | 0.031915 |
| 5 1 1 3 | 6 5 2 1 | 12 10 | (-) 219 | -0.020719 |
| 1 1 5 3 | 1 3 1 1 | 19 8 | (-) 180 | -0.023046 |
| 5 7 1 5 | 5 2 1 1 | 5 12 | (-) 258 | -0.025928 |
| 8 1 2 1 | 1 5 1 1 | 7 5 | (-) 471 | 0.019617 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9766
Printed all single excitations greater than 0.199053
Printed all double excitations greater than 0.019442
*******************************************************************************
--------------------------
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= 1.436067
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.9472820561 25.7768559837
2 0.9483023957 25.8046208354
3 1.3558280250 36.8939573119
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -106.006782384906799
@@ 8 2 -106.005762045350409
@@ 8 3 -105.598236415968941
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 25.7769 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6900 %
Double Excitation Contribution : 4.3100 %
||T1||/||T2|| : 4.7119
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 | | 0.683572 |
| 7 2 | 1 1 | 3 | | 0.683572 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 2 2 2 2 | 5 4 | 211 | 0.080456 |
| 7 2 1 1 | 2 2 2 2 | 5 4 | 406 | 0.080456 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9734
Printed all single excitations greater than 0.195642
Printed all double excitations greater than 0.041521
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.8046 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3276 %
Double Excitation Contribution : 2.6724 %
||T1||/||T2|| : 6.0349
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 | | 0.687421 |
| 7 2 | 1 1 | 3 | | -0.687421 |
+-----------------------------------------------------------------------------+
| 8 1 1 1 | 1 1 1 2 | 1 6 | 597 | 0.036871 |
| 8 1 1 1 | 1 2 1 2 | 1 7 | 606 | -0.032799 |
| 6 1 3 1 | 1 1 1 2 | 6 6 | 602 | -0.036163 |
| 6 2 3 2 | 2 2 1 1 | 7 12 | 657 | -0.036871 |
| 7 3 2 3 | 3 1 1 1 | 5 13 | 664 | 0.036163 |
| 6 3 3 3 | 2 1 1 1 | 7 13 | 666 | 0.032799 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9760
Printed all single excitations greater than 0.197310
Printed all double excitations greater than 0.032695
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 36.8940 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0167 %
Double Excitation Contribution : 99.9833 %
||T1||/||T2|| : 0.0129
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 | | 0.008759 |
| 6 3 | 2 1 | 7 | | 0.002646 |
| 7 2 | 1 1 | 3 | | -0.008759 |
| 7 2 | 2 1 | 4 | | -0.002646 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 2 2 2 2 | 5 4 | 211 | 0.538224 |
| 5 3 2 1 | 6 1 1 2 | 12 3 | 203 | 0.298572 |
| 2 7 5 5 | 2 2 1 1 | 15 12 | 341 | 0.302010 |
| 7 2 1 1 | 2 2 2 2 | 5 4 | 406 | -0.538224 |
| 5 2 3 1 | 5 1 1 2 | 12 3 | 398 | -0.298572 |
| 3 6 5 5 | 2 2 1 1 | 15 12 | 536 | -0.302009 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9697
Printed all single excitations greater than 0.002588
Printed all double excitations greater than 0.199983
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= 1.355828
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.947321 25.777907
2 0.948284 25.804131
3 1.357752 36.946319
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= 1.357752
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.947320 25.777898
2 0.948285 25.804158
3 1.357712 36.945211
Converged root to diff. 0.000041 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 3 -105.596352874543300
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 25.7779 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7136 %
Double Excitation Contribution : 4.2864 %
||T1||/||T2|| : 4.7254
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 | | 0.683658 |
| 7 2 | 1 1 | 3 | | 0.683658 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 2 2 2 2 | 5 4 | 211 | 0.080027 |
| 7 2 1 1 | 2 2 2 2 | 5 4 | 406 | 0.080027 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9734
Printed all single excitations greater than 0.195667
Printed all double excitations greater than 0.041407
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.8042 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3362 %
Double Excitation Contribution : 2.6638 %
||T1||/||T2|| : 6.0449
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 | | 0.687456 |
| 7 2 | 1 1 | 3 | | -0.687456 |
+-----------------------------------------------------------------------------+
| 8 1 1 1 | 1 1 1 2 | 1 6 | 597 | 0.036736 |
| 8 1 1 1 | 1 2 1 2 | 1 7 | 606 | -0.032676 |
| 6 1 3 1 | 1 1 1 2 | 6 6 | 602 | -0.036067 |
| 6 2 3 2 | 2 2 1 1 | 7 12 | 657 | -0.036736 |
| 7 3 2 3 | 3 1 1 1 | 5 13 | 664 | 0.036067 |
| 6 3 3 3 | 2 1 1 1 | 7 13 | 666 | 0.032676 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9760
Printed all single excitations greater than 0.197318
Printed all double excitations greater than 0.032642
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 36.9452 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0164 %
Double Excitation Contribution : 99.9836 %
||T1||/||T2|| : 0.0128
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 | | 0.008605 |
| 6 3 | 2 1 | 7 | | 0.002778 |
| 7 2 | 1 1 | 3 | | -0.008605 |
| 7 2 | 2 1 | 4 | | -0.002778 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 2 2 2 2 | 5 4 | 211 | 0.536067 |
| 5 3 2 1 | 6 1 1 2 | 12 3 | 203 | 0.300057 |
| 2 7 5 5 | 2 2 1 1 | 15 12 | 341 | 0.304199 |
| 7 2 1 1 | 2 2 2 2 | 5 4 | 406 | -0.536067 |
| 5 2 3 1 | 5 1 1 2 | 12 3 | 398 | -0.300057 |
| 3 6 5 5 | 2 2 1 1 | 15 12 | 536 | -0.304199 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9696
Printed all single excitations greater than 0.002558
Printed all double excitations greater than 0.199984
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= 0.948285
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.947496 25.782690
2 0.948233 25.802731
Converged root to diff. 0.000052 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 2 -106.005831500036081
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 25.7827 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8142 %
Double Excitation Contribution : 4.1858 %
||T1||/||T2|| : 4.7844
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 | | 0.684029 |
| 7 2 | 1 1 | 3 | | 0.684029 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 2 2 2 2 | 5 4 | 211 | 0.078191 |
| 7 2 1 1 | 2 2 2 2 | 5 4 | 406 | 0.078191 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9737
Printed all single excitations greater than 0.195769
Printed all double excitations greater than 0.040919
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.8027 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3741 %
Double Excitation Contribution : 2.6259 %
||T1||/||T2|| : 6.0895
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 | | 0.687601 |
| 7 2 | 1 1 | 3 | | -0.687601 |
+-----------------------------------------------------------------------------+
| 8 1 1 1 | 1 1 1 2 | 1 6 | 597 | 0.036136 |
| 6 1 3 1 | 1 1 1 2 | 6 6 | 602 | -0.035647 |
| 6 2 3 2 | 2 2 1 1 | 7 12 | 657 | -0.036136 |
| 7 3 2 3 | 3 1 1 1 | 5 13 | 664 | 0.035647 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9751
Printed all single excitations greater than 0.197357
Printed all double excitations greater than 0.032409
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.947496
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.947497 25.782694
Converged root to diff. -0.000000 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 1 -106.006567858202800
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 25.7827 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8142 %
Double Excitation Contribution : 4.1858 %
||T1||/||T2|| : 4.7844
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 | | 0.684029 |
| 7 2 | 1 1 | 3 | | 0.684029 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 2 2 2 2 | 5 4 | 211 | 0.078191 |
| 7 2 1 1 | 2 2 2 2 | 5 4 | 406 | 0.078191 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9737
Printed all single excitations greater than 0.195769
Printed all double excitations greater than 0.040919
*******************************************************************************
--------------------------
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= 1.286905
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.9165791314 24.9413869042
2 0.9408659663 25.6022652992
3 1.2158618484 33.0852839042
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -106.037485309575573
@@ 8 2 -106.013198474698854
@@ 8 3 -105.738202592561123
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 24.9414 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2546 %
Double Excitation Contribution (+/-): 0.1616 % / 0.5838 %
||T1||/||T2|| : 11.5395
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 | | 0.689108 |
| 7 2 | 1 1 | 3 | | 0.689108 |
+-----------------------------------------------------------------------------+
| 8 1 1 1 | 1 1 1 2 | 1 6 | (-) 597 | 0.017818 |
| 6 2 3 2 | 2 2 1 1 | 7 12 | (-) 657 | 0.017818 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9749
Printed all single excitations greater than 0.199253
Printed all double excitations greater than 0.017267
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.6023 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6742 %
Double Excitation Contribution (+/-): 0.2064 % / 1.1194 %
||T1||/||T2|| : 8.6270
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 | | 0.691563 |
| 7 2 | 1 1 | 3 | | -0.691563 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 211 | -0.042596 |
| 7 2 1 1 | 2 2 2 2 | 5 4 | (-) 406 | 0.042596 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9799
Printed all single excitations greater than 0.198670
Printed all double excitations greater than 0.023029
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 33.0853 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.8074 %
Double Excitation Contribution (+/-): 0.6107 % / 97.5819 %
||T1||/||T2|| : 0.1357
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 | | 0.110950 |
| 8 1 | 1 2 | 2 | | -0.075568 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 211 | -0.669117 |
| 7 2 1 1 | 2 2 2 2 | 5 4 | (-) 406 | -0.669117 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9557
Printed all single excitations greater than 0.026888
Printed all double excitations greater than 0.198184
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= 1.215862
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.916558 24.940821
2 0.940903 25.603272
3 1.217238 33.122722
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= 1.217238
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.916560 24.940857
2 0.940904 25.603297
3 1.217212 33.122028
Converged root to diff. 0.000026 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 3 -105.736852267890981
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 24.9409 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2566 %
Double Excitation Contribution (+/-): 0.1610 % / 0.5823 %
||T1||/||T2|| : 11.5551
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 | | 0.689123 |
| 7 2 | 1 1 | 3 | | 0.689123 |
+-----------------------------------------------------------------------------+
| 8 1 1 1 | 1 1 1 2 | 1 6 | (-) 597 | 0.017777 |
| 6 2 3 2 | 2 2 1 1 | 7 12 | (-) 657 | 0.017777 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9749
Printed all single excitations greater than 0.199255
Printed all double excitations greater than 0.017244
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.6033 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6803 %
Double Excitation Contribution (+/-): 0.2056 % / 1.1142 %
||T1||/||T2|| : 8.6471
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 | | 0.691589 |
| 7 2 | 1 1 | 3 | | -0.691589 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 211 | -0.042412 |
| 7 2 1 1 | 2 2 2 2 | 5 4 | (-) 406 | 0.042412 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9799
Printed all single excitations greater than 0.198676
Printed all double excitations greater than 0.022976
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 33.1220 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.8175 %
Double Excitation Contribution (+/-): 0.6099 % / 97.5727 %
||T1||/||T2|| : 0.1361
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 | | 0.111315 |
| 8 1 | 1 2 | 2 | | -0.075685 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 211 | -0.668967 |
| 7 2 1 1 | 2 2 2 2 | 5 4 | (-) 406 | -0.668967 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9556
Printed all single excitations greater than 0.026963
Printed all double excitations greater than 0.198174
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= 0.940904
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.916489 24.938928
2 0.941049 25.607258
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= 0.941049
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.916489 24.938931
2 0.941050 25.607260
Converged root to diff. -0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 2 -106.013014916752326
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 24.9389 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2642 %
Double Excitation Contribution (+/-): 0.1589 % / 0.5769 %
||T1||/||T2|| : 11.6152
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 | | 0.689161 |
| 7 2 | 1 1 | 3 | | 0.689161 |
+-----------------------------------------------------------------------------+
| 8 1 1 1 | 1 1 1 2 | 1 6 | (-) 597 | 0.017594 |
| 6 2 3 2 | 2 2 1 1 | 7 12 | (-) 657 | 0.017594 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9749
Printed all single excitations greater than 0.199263
Printed all double excitations greater than 0.017155
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.6073 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7022 %
Double Excitation Contribution (+/-): 0.2028 % / 1.0951 %
||T1||/||T2|| : 8.7207
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 | | 0.691674 |
| 7 2 | 1 1 | 3 | | -0.691674 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 211 | -0.041723 |
| 7 2 1 1 | 2 2 2 2 | 5 4 | (-) 406 | 0.041723 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9800
Printed all single excitations greater than 0.198698
Printed all double excitations greater than 0.022785
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.916489
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.916487 24.938871
Converged root to diff. 0.000002 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 1 -106.037577784089564
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 24.9389 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2648 %
Double Excitation Contribution (+/-): 0.1587 % / 0.5764 %
||T1||/||T2|| : 11.6200
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 | | 0.689163 |
| 7 2 | 1 1 | 3 | | 0.689163 |
+-----------------------------------------------------------------------------+
| 8 1 1 1 | 1 1 1 2 | 1 6 | (-) 597 | 0.017580 |
| 6 2 3 2 | 2 2 1 1 | 7 12 | (-) 657 | 0.017580 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9749
Printed all single excitations greater than 0.199263
Printed all double excitations greater than 0.017148
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -106.7278807944
Total MP2 energy: -106.9344042546
Total CC2 energy: -106.9350181042
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.8760299 | 23.83799 | 192266.343 | 97.56 |
| ^1Ag | 2 | 0.9702225 | 26.40110 | 212939.217 | 96.88 |
| ^1Ag | 3 | 1.0941472 | 29.77326 | 240137.543 | 97.19 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.7689699 | 20.92473 | 168769.377 | 99.62 |
| ^3Ag | 2 | 0.9487475 | 25.81673 | 208226.005 | 98.77 |
| ^3Ag | 3 | 1.0115473 | 27.52560 | 222008.973 | 99.13 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.6936772 | 18.87592 | 152244.540 | 97.53 |
| ^1B3u | 2 | 0.8842717 | 24.06226 | 194075.197 | 97.54 |
| ^1B3u | 3 | 1.2613205 | 34.32228 | 276827.845 | 97.37 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.5892843 | 16.03524 | 129332.955 | 99.45 |
| ^3B3u | 2 | 0.8566596 | 23.31089 | 188015.039 | 99.28 |
| ^3B3u | 3 | 1.2450752 | 33.88022 | 273262.424 | 99.26 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.6936772 | 18.87592 | 152244.540 | 97.53 |
| ^1B2u | 2 | 0.8842717 | 24.06226 | 194075.197 | 97.54 |
| ^1B2u | 3 | 1.2613205 | 34.32228 | 276827.845 | 97.37 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.5892843 | 16.03524 | 129332.955 | 99.45 |
| ^3B2u | 2 | 0.8566596 | 23.31089 | 188015.039 | 99.28 |
| ^3B2u | 3 | 1.2450752 | 33.88022 | 273262.424 | 99.26 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 1.1717896 | 31.88602 | 257178.092 | 98.03 |
| ^1B1g | 2 | 1.1777386 | 32.04790 | 258483.734 | 98.12 |
| ^1B1g | 3 | 1.7744511 | 48.28527 | 389446.996 | 97.33 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 1.1514788 | 31.33333 | 252720.388 | 99.45 |
| ^3B1g | 2 | 1.1794868 | 32.09547 | 258867.419 | 99.39 |
| ^3B1g | 3 | 1.7579514 | 47.83629 | 385825.730 | 99.42 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.8605966 | 23.41802 | 188879.115 | 97.37 |
| ^1B1u | 2 | 0.9507016 | 25.86991 | 208654.889 | 96.69 |
| ^1B1u | 3 | 0.9554485 | 25.99908 | 209696.716 | 97.95 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.7792404 | 21.20421 | 171023.505 | 99.62 |
| ^3B1u | 2 | 0.8837872 | 24.04907 | 193968.875 | 99.50 |
| ^3B1u | 3 | 0.9187579 | 25.00067 | 201644.054 | 99.49 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.6735977 | 18.32952 | 147837.596 | 97.40 |
| ^1B2g | 2 | 0.8554083 | 23.27684 | 187740.427 | 97.78 |
| ^1B2g | 3 | 1.1978927 | 32.59632 | 262907.048 | 96.95 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.6114222 | 16.63764 | 134191.657 | 99.36 |
| ^3B2g | 2 | 0.8428276 | 22.93451 | 184979.272 | 99.38 |
| ^3B2g | 3 | 1.1826173 | 32.18065 | 259554.493 | 99.06 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.6735977 | 18.32952 | 147837.596 | 97.40 |
| ^1B3g | 2 | 0.8554083 | 23.27684 | 187740.427 | 97.78 |
| ^1B3g | 3 | 1.1978927 | 32.59632 | 262907.048 | 96.95 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.6114222 | 16.63764 | 134191.657 | 99.36 |
| ^3B3g | 2 | 0.8428276 | 22.93451 | 184979.272 | 99.38 |
| ^3B3g | 3 | 1.1826173 | 32.18065 | 259554.493 | 99.06 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.9512799 | 25.88564 | 208781.807 | 98.27 |
| ^1Au | 2 | 0.9554487 | 25.99908 | 209696.746 | 97.95 |
| ^1Au | 3 | 1.6891857 | 45.96508 | 370733.399 | 96.93 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.9187578 | 25.00067 | 201644.023 | 99.49 |
| ^3Au | 2 | 0.9502753 | 25.85831 | 208561.328 | 99.34 |
| ^3Au | 3 | 1.6515635 | 44.94133 | 362476.283 | 99.10 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -106.0589881804
2 ^1Ag -105.9647956318
3 ^1Ag -105.8408709432
1 ^3Ag -106.1660482371
2 ^3Ag -105.9862706092
3 ^3Ag -105.9234707853
1 ^1B3u -106.2413409325
2 ^1B3u -106.0507464341
3 ^1B3u -105.6736976256
1 ^3B3u -106.3457337960
2 ^3B3u -106.0783585450
3 ^3B3u -105.6899428779
1 ^1B2u -106.2413409325
2 ^1B2u -106.0507464341
3 ^1B2u -105.6736976256
1 ^3B2u -106.3457337960
2 ^3B2u -106.0783585450
3 ^3B2u -105.6899428779
1 ^1B1g -105.7632284887
2 ^1B1g -105.7572795420
3 ^1B1g -105.1605670118
1 ^3B1g -105.7835392812
2 ^3B1g -105.7555313450
3 ^3B1g -105.1770667149
1 ^1B1u -106.0744215238
2 ^1B1u -105.9843164674
3 ^1B1u -105.9795695571
1 ^3B1u -106.1557776702
2 ^3B1u -106.0512308737
3 ^3B1u -106.0162601850
1 ^1B2g -106.2614204477
2 ^1B2g -106.0796097722
3 ^1B2g -105.7371254409
1 ^3B2g -106.3235959228
2 ^3B2g -106.0921905174
3 ^3B2g -105.7524008054
1 ^1B3g -106.2614204477
2 ^1B3g -106.0796097722
3 ^1B3g -105.7371254409
1 ^3B3g -106.3235959228
2 ^3B3g -106.0921905174
3 ^3B3g -105.7524008054
1 ^1Au -105.9837381859
2 ^1Au -105.9795694191
3 ^1Au -105.2458324330
1 ^3Au -106.0162603232
2 ^3Au -105.9847427643
3 ^3Au -105.2834546230
Total SCF energy: -106.7278807944
Total RSTAR energy: -106.9350181042
Total CCSD energy: -106.9500911471
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.8704318 | 23.68565 | 191037.697 | 96.28 |
| ^1Ag | 2 | 0.9653418 | 26.26829 | 211868.032 | 95.71 |
| ^1Ag | 3 | 1.0845661 | 29.51254 | 238034.734 | 95.73 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.7673857 | 20.88163 | 168421.691 | 99.44 |
| ^3Ag | 2 | 0.9464196 | 25.75339 | 207715.082 | 98.53 |
| ^3Ag | 3 | 1.0051452 | 27.35139 | 220603.866 | 98.73 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.6885936 | 18.73758 | 151128.816 | 96.16 |
| ^1B3u | 2 | 0.8761158 | 23.84032 | 192285.197 | 96.19 |
| ^1B3u | 3 | 1.2510011 | 34.04147 | 274563.009 | 95.44 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.5875073 | 15.98689 | 128942.955 | 99.25 |
| ^3B3u | 2 | 0.8494859 | 23.11569 | 186440.596 | 98.96 |
| ^3B3u | 3 | 1.2363189 | 33.64195 | 271340.626 | 98.83 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.6885936 | 18.73758 | 151128.816 | 96.16 |
| ^1B2u | 2 | 0.8761158 | 23.84032 | 192285.197 | 96.19 |
| ^1B2u | 3 | 1.2510011 | 34.04147 | 274563.009 | 95.44 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.5875073 | 15.98689 | 128942.955 | 99.25 |
| ^3B2u | 2 | 0.8494859 | 23.11569 | 186440.596 | 98.96 |
| ^3B2u | 3 | 1.2363189 | 33.64195 | 271340.626 | 98.83 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 1.1612435 | 31.59904 | 254863.492 | 96.67 |
| ^1B1g | 2 | 1.1657363 | 31.72130 | 255849.541 | 96.54 |
| ^1B1g | 3 | 1.2920828 | 35.15936 | 283579.402 | 0.58 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 1.1412305 | 31.05446 | 250471.149 | 99.07 |
| ^3B1g | 2 | 1.1675461 | 31.77055 | 256246.754 | 98.96 |
| ^3B1g | 3 | 1.2645900 | 34.41124 | 277545.419 | 0.00 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.8544130 | 23.24976 | 187521.986 | 95.87 |
| ^1B1u | 2 | 0.9484112 | 25.80758 | 208152.202 | 95.45 |
| ^1B1u | 3 | 0.9484358 | 25.80825 | 208157.588 | 96.48 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.7769022 | 21.14058 | 170510.316 | 99.44 |
| ^3B1u | 2 | 0.8795240 | 23.93306 | 193033.198 | 99.34 |
| ^3B1u | 3 | 0.9157993 | 24.92017 | 200994.719 | 99.35 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.6692121 | 18.21019 | 146875.076 | 96.20 |
| ^1B2g | 2 | 0.8499141 | 23.12734 | 186534.588 | 96.47 |
| ^1B2g | 3 | 1.1891025 | 32.35712 | 260977.823 | 95.23 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.6088753 | 16.56834 | 133632.672 | 99.16 |
| ^3B2g | 2 | 0.8379385 | 22.80147 | 183906.239 | 99.09 |
| ^3B2g | 3 | 1.1752160 | 31.97925 | 257930.091 | 98.67 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.6692121 | 18.21019 | 146875.076 | 96.20 |
| ^1B3g | 2 | 0.8499141 | 23.12734 | 186534.588 | 96.47 |
| ^1B3g | 3 | 1.1891025 | 32.35712 | 260977.823 | 95.23 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.6088753 | 16.56834 | 133632.672 | 99.16 |
| ^3B3g | 2 | 0.8379385 | 22.80147 | 183906.239 | 99.09 |
| ^3B3g | 3 | 1.1752160 | 31.97925 | 257930.091 | 98.67 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.9481389 | 25.80017 | 208092.444 | 97.66 |
| ^1Au | 2 | 0.9484358 | 25.80825 | 208157.588 | 96.48 |
| ^1Au | 3 | 1.4360667 | 39.07736 | 315180.206 | 0.01 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.9157985 | 24.92015 | 200994.547 | 99.35 |
| ^3Au | 2 | 0.9422662 | 25.64037 | 206803.523 | 98.92 |
| ^3Au | 3 | 1.2869053 | 35.01848 | 282443.071 | 2.48 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -106.0796593452
2 ^1Ag -105.9847493538
3 ^1Ag -105.8655250855
1 ^3Ag -106.1827054512
2 ^3Ag -106.0036715885
3 ^3Ag -105.9449459666
1 ^1B3u -106.2614975879
2 ^1B3u -106.0739753193
3 ^1B3u -105.6990900166
1 ^3B3u -106.3625838094
2 ^3B3u -106.1006052775
3 ^3B3u -105.7137722752
1 ^1B2u -106.2614975879
2 ^1B2u -106.0739753193
3 ^1B2u -105.6990900166
1 ^3B2u -106.3625838094
2 ^3B2u -106.1006052775
3 ^3B2u -105.7137722752
1 ^1B1g -105.7888476228
2 ^1B1g -105.7843548555
3 ^1B1g -105.6580083108
1 ^3B1g -105.8088606092
2 ^3B1g -105.7825450166
3 ^3B1g -105.6855011570
1 ^1B1u -106.0956781052
2 ^1B1u -106.0016799241
3 ^1B1u -106.0016553841
1 ^3B1u -106.1731889748
2 ^3B1u -106.0705671720
3 ^3B1u -106.0342918149
1 ^1B2g -106.2808790541
2 ^1B2g -106.1001770205
3 ^1B2g -105.7609886829
1 ^3B2g -106.3412158871
2 ^3B2g -106.1121526596
3 ^3B2g -105.7748751677
1 ^1B3g -106.2808790541
2 ^1B3g -106.1001770205
3 ^1B3g -105.7609886829
1 ^3B3g -106.3412158871
2 ^3B3g -106.1121526596
3 ^3B3g -105.7748751677
1 ^1Au -106.0019522020
2 ^1Au -106.0016553840
3 ^1Au -105.5140244504
1 ^3Au -106.0342925982
2 ^3Au -106.0078249575
3 ^3Au -105.6631858135
Total SCF energy: -106.7278807944
Total RSTAR energy: -106.9500911471
Total CC3 energy: -106.9540644410
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.8711462 | 23.70509 | 191194.498 | 95.79 |
| ^1Ag | 2 | 0.9658562 | 26.28228 | 211980.924 | 94.95 |
| ^1Ag | 3 | 1.0842981 | 29.50525 | 237975.927 | 94.92 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.7685602 | 20.91359 | 168679.473 | 99.38 |
| ^3Ag | 2 | 0.9473107 | 25.77764 | 207910.670 | 98.23 |
| ^3Ag | 3 | 1.0056420 | 27.36491 | 220712.911 | 98.49 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.6892952 | 18.75668 | 151282.819 | 95.69 |
| ^1B3u | 2 | 0.8770369 | 23.86539 | 192487.356 | 95.68 |
| ^1B3u | 3 | 1.2494130 | 33.99826 | 274214.450 | 94.48 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.5886262 | 16.01733 | 129188.517 | 99.17 |
| ^3B3u | 2 | 0.8504809 | 23.14276 | 186658.982 | 98.82 |
| ^3B3u | 3 | 1.2351780 | 33.61090 | 271090.232 | 98.59 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.6892952 | 18.75668 | 151282.819 | 95.69 |
| ^1B2u | 2 | 0.8770369 | 23.86539 | 192487.356 | 95.68 |
| ^1B2u | 3 | 1.2494130 | 33.99826 | 274214.450 | 94.48 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.5886262 | 16.01733 | 129188.517 | 99.17 |
| ^3B2u | 2 | 0.8504809 | 23.14276 | 186658.982 | 98.82 |
| ^3B2u | 3 | 1.2351780 | 33.61090 | 271090.232 | 98.59 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 1.1603025 | 31.57344 | 254656.951 | 96.17 |
| ^1B1g | 2 | 1.1649074 | 31.69874 | 255667.617 | 95.99 |
| ^1B1g | 3 | 1.2225444 | 33.26713 | 268317.489 | 0.45 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 1.1405825 | 31.03683 | 250328.916 | 98.92 |
| ^3B1g | 2 | 1.1665803 | 31.74426 | 256034.778 | 98.78 |
| ^3B1g | 3 | 1.1946551 | 32.50822 | 262196.484 | 0.01 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.8545323 | 23.25301 | 187548.161 | 95.38 |
| ^1B1u | 2 | 0.9474961 | 25.78268 | 207951.360 | 95.81 |
| ^1B1u | 3 | 0.9491129 | 25.82668 | 208306.207 | 94.60 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.7779887 | 21.17015 | 170748.792 | 99.37 |
| ^3B1u | 2 | 0.8802211 | 23.95204 | 193186.210 | 99.26 |
| ^3B1u | 3 | 0.9164873 | 24.93889 | 201145.707 | 99.26 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.6703824 | 18.24203 | 147131.933 | 95.70 |
| ^1B2g | 2 | 0.8508212 | 23.15202 | 186733.676 | 96.04 |
| ^1B2g | 3 | 1.1877147 | 32.31936 | 260673.241 | 94.21 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.6098675 | 16.59534 | 133850.442 | 99.06 |
| ^3B2g | 2 | 0.8388592 | 22.82652 | 184108.322 | 98.98 |
| ^3B2g | 3 | 1.1744593 | 31.95866 | 257764.010 | 98.37 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.6703824 | 18.24203 | 147131.933 | 95.70 |
| ^1B3g | 2 | 0.8508212 | 23.15202 | 186733.676 | 96.04 |
| ^1B3g | 3 | 1.1877147 | 32.31936 | 260673.241 | 94.21 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.6098675 | 16.59534 | 133850.442 | 99.06 |
| ^3B3g | 2 | 0.8388592 | 22.82652 | 184108.322 | 98.98 |
| ^3B3g | 3 | 1.1744593 | 31.95866 | 257764.010 | 98.37 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.9474966 | 25.78269 | 207951.461 | 95.81 |
| ^1Au | 2 | 0.9482329 | 25.80273 | 208113.073 | 97.37 |
| ^1Au | 3 | 1.3577116 | 36.94521 | 297983.243 | 0.02 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.9164867 | 24.93887 | 201145.569 | 99.26 |
| ^3Au | 2 | 0.9410495 | 25.60726 | 206536.496 | 98.70 |
| ^3Au | 3 | 1.2172122 | 33.12203 | 267147.191 | 1.82 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -106.0829182035
2 ^1Ag -105.9882082759
3 ^1Ag -105.8697663265
1 ^3Ag -106.1855042054
2 ^3Ag -106.0067537148
3 ^3Ag -105.9484224134
1 ^1B3u -106.2647691926
2 ^1B3u -106.0770275089
3 ^1B3u -105.7046514636
1 ^3B3u -106.3654382426
2 ^3B3u -106.1035835329
3 ^3B3u -105.7188864500
1 ^1B2u -106.2647691926
2 ^1B2u -106.0770275089
3 ^1B2u -105.7046514636
1 ^3B2u -106.3654382426
2 ^3B2u -106.1035835329
3 ^3B2u -105.7188864500
1 ^1B1g -105.7937619849
2 ^1B1g -105.7891570536
3 ^1B1g -105.7315199967
1 ^3B1g -105.8134819677
2 ^3B1g -105.7874841442
3 ^3B1g -105.7594093457
1 ^1B1u -106.0995321377
2 ^1B1u -106.0065683210
3 ^1B1u -106.0049515170
1 ^3B1u -106.1760756932
2 ^3B1u -106.0738432953
3 ^3B1u -106.0375771547
1 ^1B2g -106.2836820199
2 ^1B2g -106.1032432001
3 ^1B2g -105.7663497529
1 ^3B2g -106.3441969470
2 ^3B2g -106.1152051933
3 ^3B2g -105.7796051825
1 ^1B3g -106.2836820199
2 ^1B3g -106.1032432001
3 ^1B3g -105.7663497529
1 ^3B3g -106.3441969470
2 ^3B3g -106.1152051933
3 ^3B3g -105.7796051825
1 ^1Au -106.0065678582
2 ^1Au -106.0058315000
3 ^1Au -105.5963528745
1 ^3Au -106.0375777841
2 ^3Au -106.0130149168
3 ^3Au -105.7368522679
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 845.021 158.344
Date and time (Linux) : Wed Oct 9 09:05:23 2019
Host name : nazare024.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 14 minutes 5 seconds
Total wall time used in DALTON: 2 minutes 38 seconds
Date and time (Linux) : Wed Oct 9 09:05:23 2019
Host name : nazare024.cluster
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