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BSE-PES/Data/diatomics/F2/DZ/f2_f2-18.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 09:44:24 2019
Host name : nazare070.cluster
* Work memory size : 6400000000 = 47.684 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/F2/DZ
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
*CCEXCI
.NCCEXCI
3 3 3 3 3 3 3 3
3 3 3 3 3 3 3 3
**END OF DALTON INPUT
Content of the .mol file
----------------------------
BASIS
cc-pVDZ
N2/Scan
Dalton Run w/o symmetry
AtomTypes=1 Charge=0 Cartesian
Charge=9.0 Atoms=2
F 0.0000000 0.0000000000 0.000
F 0.00000000 0.0000000000 1.800
*******************************************************************
*********** 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: 9.00000
Number of symmetry independent centers: 2
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 9 :
"/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
----------------------------
9 : 0.00000000 0.00000000 0.90000000 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
---------------
F _1 18.998403
F _2 18.998403
Total mass: 37.996806 amu
Natural abundance: 100.000 %
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
----------------------------------------------------------------------
F 2 9.0000 27 15 [9s4p1d|3s2p1d]
----------------------------------------------------------------------
total: 2 18.0000 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
F / 1 : 1 x 0.0000000000 2 y 0.0000000000 3 z 0.9000000000
F / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -0.9000000000
Symmetry Coordinates
--------------------
Number of coordinates in each symmetry: 1 1 1 0 1 1 1 0
Symmetry Ag ( 1)
1 F z [ 3 - 6 ]/2
Symmetry B3u ( 2)
2 F x [ 1 + 4 ]/2
Symmetry B2u ( 3)
3 F y [ 2 + 5 ]/2
Symmetry B1u ( 5)
4 F z [ 3 + 6 ]/2
Symmetry B2g ( 6)
5 F x [ 1 - 4 ]/2
Symmetry B3g ( 7)
6 F y [ 2 - 5 ]/2
Interatomic separations (in Angstrom):
--------------------------------------
F _1 F _2
------ ------
F _1: 0.000000
F _2: 0.952519 0.000000
Max interatomic separation is 0.9525 Angstrom ( 1.8000 Bohr)
between atoms 2 and 1, "F _2" and "F _1".
Min YX interatomic separation is 0.9525 Angstrom ( 1.8000 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: F _2 F _1 0.952519
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 8.618553 0.000000 1.000000 0.000000
IC 8.618553 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 58638.50 MHz ( 1.955970 cm-1)
@ Nuclear repulsion energy : 45.000000000000 Hartree
Symmetry Orbitals
-----------------
Number of orbitals in each symmetry: 8 3 3 1 8 3 3 1
Symmetry Ag ( 1)
1 F s 1 + 2
2 F s 3 + 4
3 F s 5 + 6
4 F pz 11 - 12
5 F pz 17 - 18
6 F dxx 19 + 20
7 F dyy 25 + 26
8 F dzz 29 + 30
Symmetry B3u( 2)
9 F px 7 + 8
10 F px 13 + 14
11 F dxz 23 - 24
Symmetry B2u( 3)
12 F py 9 + 10
13 F py 15 + 16
14 F dyz 27 - 28
Symmetry B1g( 4)
15 F dxy 21 + 22
Symmetry B1u( 5)
16 F s 1 - 2
17 F s 3 - 4
18 F s 5 - 6
19 F pz 11 + 12
20 F pz 17 + 18
21 F dxx 19 - 20
22 F dyy 25 - 26
23 F dzz 29 - 30
Symmetry B2g( 6)
24 F px 7 - 8
25 F px 13 - 14
26 F dxz 23 + 24
Symmetry B3g( 7)
27 F py 9 - 10
28 F py 15 - 16
29 F dyz 27 + 28
Symmetry Au ( 8)
30 F 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
-26.413340 -2.104435 -0.721991
Huckel EHT eigenvalues for symmetry : 2
-0.891598
Huckel EHT eigenvalues for symmetry : 3
-0.891598
Huckel EHT eigenvalues for symmetry : 5
-26.409850 -1.326934 -0.393848
Huckel EHT eigenvalues for symmetry : 6
-0.568402
Huckel EHT eigenvalues for symmetry : 7
-0.568402
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Oct 9 09:44:24 2019
Host name : nazare070.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 18
@ 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 9 | 3 1 1 0 2 1 1 0
Maximum number of Fock iterations 0
Maximum number of DIIS iterations 60
Maximum number of QC-SCF iterations 60
Threshold for SCF convergence 1.00D-06
Changes of defaults for CC:
---------------------------
-Iterative triple excitations included
-Excitation energies calculated
***********************************************
***** DIIS acceleration of SCF iterations *****
***********************************************
C1-DIIS algorithm; max error vectors = 8
Automatic occupation of symmetries with 18 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 -197.860722817 4.00D+00 -1.98D+02 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.988401
@ MULPOP F _1 -0.00; F _2 -0.00;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -198.305591048 8.10D-01 -4.45D-01 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.979764
@ MULPOP F _1 -0.00; F _2 -0.00;
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 3 -198.331661853 2.34D-01 -2.61D-02 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.987844
@ MULPOP F _1 -0.00; F _2 -0.00;
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 4 -198.333784066 3.98D-02 -2.12D-03 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.985407
@ MULPOP F _1 0.00; F _2 0.00;
-----------------------------------------------------------------------------
@ 5 -198.333865434 3.47D-03 -8.14D-05 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.985723
@ MULPOP F _1 -0.00; F _2 -0.00;
-----------------------------------------------------------------------------
@ 6 -198.333866007 3.98D-04 -5.73D-07 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.985696
@ MULPOP F _1 0.00; F _2 0.00;
-----------------------------------------------------------------------------
@ 7 -198.333866016 2.92D-05 -9.53D-09 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.985697
@ MULPOP F _1 0.00; F _2 0.00;
-----------------------------------------------------------------------------
@ 8 -198.333866016 1.76D-06 -3.79D-11 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.985697
@ MULPOP F _1 -0.00; F _2 -0.00;
-----------------------------------------------------------------------------
@ 9 -198.333866016 2.65D-07 -8.53D-14 3 1 1 0 2 1 1 0
@ *** DIIS converged in 9 iterations !
@ Converged SCF energy, gradient: -198.333866016069 2.65D-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 : 18
Orbital occupations : 3 1 1 0 2 1 1 0
Sym Hartree-Fock orbital energies
1 Ag -26.36828210 -2.26100896 -0.94351106 1.32916300 1.51522498
3.57342390 4.57717796 7.66586472
2 B3u -1.01736699 1.32640217 3.25429185
3 B2u -1.01736699 1.32640217 3.25429185
4 B1g 3.57342390
5 B1u -26.36677097 -1.31717643 0.73793480 1.42894256 2.52739824
4.16186592 5.64073436 8.40414861
6 B2g -0.48893008 1.49511921 5.21401363
7 B3g -0.48893008 1.49511921 5.21401363
8 Au 4.16186592
E(LUMO) : 0.73793480 au (symmetry 5)
- E(HOMO) : -0.48893008 au (symmetry 7)
------------------------------------------
gap : 1.22686488 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.023 0.006
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep Ag in D2h )
@ Total charge of molecule: 0
@ Final HF energy: -198.333866016069
@ Nuclear repulsion: 45.000000000000
@ Electronic energy: -243.333866016069
@ Final gradient norm: 0.000000265047
Date and time (Linux) : Wed Oct 9 09:44:24 2019
Host name : nazare070.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 F :s 0.7077 -0.0005 -0.0170 -0.1320 -0.3783 0.0000 0.1727
2 F :s 0.0048 0.6475 0.2087 -0.4388 -1.6219 0.0000 0.6285
3 F :s -0.0016 -0.1551 0.2068 0.2802 2.0011 -0.0000 -0.6251
4 F :pz -0.0023 -0.3033 0.6756 0.6958 -0.3167 -0.0000 -0.4757
5 F :pz 0.0018 0.1016 -0.0972 -1.1957 0.3158 0.0000 0.5722
6 F :dxx -0.0006 -0.0046 0.0038 -0.0001 -0.0803 -0.3418 0.2542
7 F :dyy -0.0006 -0.0046 0.0038 -0.0001 -0.0803 0.3418 0.2542
8 F :dzz -0.0008 0.0208 -0.0235 -0.0771 -0.1142 -0.0000 -0.3452
Orbital 8
1 F :s 0.3861
2 F :s 2.8772
3 F :s -0.9464
4 F :pz -0.0784
6 F :dxx -0.5759
7 F :dyy -0.5759
8 F :dzz -0.5286
Molecular orbitals for symmetry species 2 (B3u)
------------------------------------------------
Orbital 1 2 3
1 F :px 0.6821 -0.9217 0.2230
2 F :px -0.0689 1.0425 -0.1103
3 F :dxz -0.0368 0.0573 0.6219
Molecular orbitals for symmetry species 3 (B2u)
------------------------------------------------
Orbital 1 2 3
1 F :py 0.6821 -0.9217 0.2230
2 F :py -0.0689 1.0425 -0.1103
3 F :dyz -0.0368 0.0573 0.6219
Molecular orbitals for symmetry species 4 (B1g)
------------------------------------------------
Orbital 1
1 F :dxy 0.6835
Molecular orbitals for symmetry species 5 (B1u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :s 0.7077 0.0018 0.0311 0.0092 0.6307 0.0000 -0.1093
2 F :s 0.0041 0.6880 -0.3473 0.1093 2.4541 0.0000 -0.1735
3 F :s -0.0029 0.1108 -1.9331 -0.8160 -6.0137 -0.0000 2.2283
4 F :pz -0.0029 0.2327 0.4203 -1.1127 -0.0771 0.0000 -0.8390
5 F :pz 0.0023 -0.0632 1.5038 1.5234 2.0377 0.0000 -0.7437
6 F :dxx -0.0005 0.0032 0.0024 0.0140 0.1049 -0.3667 -0.2986
7 F :dyy -0.0005 0.0032 0.0024 0.0140 0.1049 0.3667 -0.2986
8 F :dzz 0.0000 -0.0107 0.0099 -0.0888 0.1089 -0.0000 0.6233
Orbital 8
1 F :s 0.2342
2 F :s 2.3782
3 F :s 1.0625
4 F :pz 0.3771
5 F :pz -0.9191
6 F :dxx -0.6235
7 F :dyy -0.6235
8 F :dzz -0.7651
Molecular orbitals for symmetry species 6 (B2g)
------------------------------------------------
Orbital 1 2 3
1 F :px 0.7772 -0.9093 -0.0816
2 F :px 0.0949 1.5472 -0.2568
3 F :dxz 0.0040 -0.0013 0.8872
Molecular orbitals for symmetry species 7 (B3g)
------------------------------------------------
Orbital 1 2 3
1 F :py 0.7772 -0.9093 -0.0816
2 F :py 0.0949 1.5472 -0.2568
3 F :dyz 0.0040 -0.0013 0.8872
Molecular orbitals for symmetry species 8 (Au )
------------------------------------------------
Orbital 1
1 F :dxy 0.7333
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 09:44:24 2019
Host name : nazare070.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
NOTE: 1 warnings have been issued.
Check output, result, and error files for "WARNING".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 35
Number of t2 amplitudes : 2582
Total number of amplitudes in ccsd : 2617
Iter. 1: Coupled cluster MP2 energy : -198.6907564780955795
Iter. 1: Coupled cluster CC2 energy : -198.6906989887246198
Iter. 2: Coupled cluster CC2 energy : -198.6917075443391525
Iter. 3: Coupled cluster CC2 energy : -198.6917710488272917
Iter. 4: Coupled cluster CC2 energy : -198.6917685619492318
Iter. 5: Coupled cluster CC2 energy : -198.6917687382297117
Iter. 6: Coupled cluster CC2 energy : -198.6917687525149177
Iter. 7: Coupled cluster CC2 energy : -198.6917687576143976
CC2 energy converged to within 0.10D-07 is -198.691768757614
Final 2-norm of the CC vector function: 8.72059001D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -198.3338660161
Total MP2 energy: -198.6907564781
Total CC2 energy: -198.6917687576
+--------------------------------------------+
! 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: 2617
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 34
Start vector guessed from diagonal
... selected element no. 32
Start vector guessed from diagonal
... selected element no. 26
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.4561973183 39.6251447142
2 1.4759678371 40.1631278967
3 1.5907741019 43.2871652774
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -197.235571439298155
@@ 1 2 -197.215800920519428
@@ 1 3 -197.100994655737679
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 39.6251 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4927 %
Double Excitation Contribution : 1.5073 %
||T1||/||T2|| : 8.0834
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 32 | | -0.694326 |
| 7 7 | 1 1 | 34 | | 0.694326 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 2 1 3 | 19 14 | 1458 | 0.025037 |
| 7 5 3 1 | 1 2 1 3 | 21 14 | 1497 | -0.025037 |
| 3 6 7 2 | 1 1 1 1 | 35 19 | 1887 | 0.028101 |
| 2 7 6 3 | 1 1 1 1 | 33 21 | 1822 | -0.028101 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9834
Printed all single excitations greater than 0.198487
Printed all double excitations greater than 0.024555
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 40.1631 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7222 %
Double Excitation Contribution : 3.2778 %
||T1||/||T2|| : 5.4321
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 2 | 26 | | 0.924070 |
| 6 6 | 1 1 | 32 | | -0.203822 |
| 7 7 | 1 1 | 34 | | -0.203822 |
+-----------------------------------------------------------------------------+
| 5 5 5 5 | 2 1 2 2 | 27 26 | 377 | -0.036575 |
| 5 5 6 6 | 1 1 1 1 | 17 17 | 783 | -0.038141 |
| 5 5 7 7 | 1 1 1 1 | 18 18 | 1077 | -0.038141 |
| 5 5 1 1 | 1 1 3 3 | 13 13 | 1364 | 0.041596 |
| 5 5 1 1 | 2 1 3 3 | 14 13 | 1377 | -0.062895 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9731
Printed all single excitations greater than 0.196695
Printed all double excitations greater than 0.036210
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 43.2872 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1930 %
Double Excitation Contribution : 2.8070 %
||T1||/||T2|| : 5.8843
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 11 | | 0.261686 |
| 2 2 | 1 1 | 16 | | -0.235901 |
| 3 3 | 1 1 | 18 | | -0.235901 |
| 5 5 | 1 2 | 26 | | 0.262536 |
| 6 6 | 1 1 | 32 | | 0.593515 |
| 7 7 | 1 1 | 34 | | 0.593515 |
+-----------------------------------------------------------------------------+
| 2 5 6 1 | 1 1 1 3 | 33 13 | 1814 | -0.035281 |
| 3 5 7 1 | 1 1 1 3 | 35 13 | 1881 | -0.035281 |
| 3 2 7 6 | 1 1 1 1 | 35 33 | 1901 | 0.053110 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9790
Printed all single excitations greater than 0.197173
Printed all double excitations greater than 0.033508
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 5199
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 34
Start vector guessed from diagonal
... selected element no. 32
Start vector guessed from diagonal
... selected element no. 26
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.3132868157 35.7363521205
2 1.4015765320 38.1388375115
3 1.4369662262 39.1018400767
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -197.378481941891863
@@ 1 2 -197.290192225629880
@@ 1 3 -197.254802531457813
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 35.7364 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6387 %
Double Excitation Contribution (+/-): 0.1403 % / 0.2210 %
||T1||/||T2|| : 16.6060
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 16 | | 0.213895 |
| 3 3 | 1 1 | 18 | | 0.213895 |
| 5 5 | 1 2 | 26 | | 0.441416 |
| 6 6 | 1 1 | 32 | | 0.583456 |
| 7 7 | 1 1 | 34 | | 0.583456 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 2 1 2 3 | 27 11 | (+) 362 | 0.002775 |
| 5 1 5 1 | 2 1 2 3 | 27 11 | (-) 362 | -0.003844 |
| 5 1 5 1 | 1 2 2 3 | 26 12 | (-) 337 | 0.004456 |
| 5 1 5 1 | 2 2 2 3 | 27 12 | (+) 363 | -0.002499 |
| 5 1 5 1 | 2 4 2 3 | 27 14 | (+) 365 | 0.002909 |
| 6 1 6 1 | 1 1 1 3 | 32 11 | (+) 507 | 0.004215 |
| 6 1 6 1 | 1 1 1 3 | 32 11 | (-) 507 | -0.002532 |
| 6 1 6 1 | 1 2 1 3 | 32 12 | (+) 508 | -0.003152 |
| 6 1 6 1 | 1 2 1 3 | 32 12 | (-) 508 | 0.003002 |
| 7 1 7 1 | 1 1 1 3 | 34 11 | (+) 572 | 0.004215 |
| 7 1 7 1 | 1 1 1 3 | 34 11 | (-) 572 | -0.002532 |
| 7 1 7 1 | 1 2 1 3 | 34 12 | (+) 573 | -0.003152 |
| 7 1 7 1 | 1 2 1 3 | 34 12 | (-) 573 | 0.003002 |
| 3 2 3 2 | 1 1 1 1 | 18 16 | (+) 169 | -0.002483 |
| 5 2 5 2 | 2 1 2 1 | 27 16 | (+) 367 | -0.004202 |
| 5 2 5 2 | 2 1 2 1 | 27 16 | (-) 367 | 0.004271 |
| 6 2 6 2 | 1 1 1 1 | 32 16 | (-) 512 | 0.004131 |
| 6 2 6 2 | 1 2 1 1 | 32 17 | (+) 513 | -0.003875 |
| 7 2 7 2 | 1 1 1 1 | 34 16 | (+) 577 | -0.005973 |
| 7 2 7 2 | 1 1 1 1 | 34 16 | (-) 577 | 0.003350 |
| 5 3 5 3 | 2 1 2 1 | 27 18 | (+) 369 | -0.004202 |
| 5 3 5 3 | 2 1 2 1 | 27 18 | (-) 369 | 0.004271 |
| 6 3 6 3 | 1 1 1 1 | 32 18 | (+) 514 | -0.005973 |
| 6 3 6 3 | 1 1 1 1 | 32 18 | (-) 514 | 0.003350 |
| 7 3 7 3 | 1 1 1 1 | 34 18 | (-) 579 | 0.004131 |
| 7 3 7 3 | 1 2 1 1 | 34 19 | (+) 580 | -0.003875 |
| 5 5 5 5 | 3 1 2 2 | 28 26 | (-) 404 | 0.002758 |
| 6 5 6 5 | 1 1 1 2 | 32 26 | (+) 522 | -0.003119 |
| 6 5 6 5 | 1 2 1 2 | 32 27 | (+) 523 | -0.006797 |
| 6 5 6 5 | 1 2 1 2 | 32 27 | (-) 523 | -0.003410 |
| 6 5 6 5 | 1 3 1 2 | 32 28 | (-) 524 | -0.004171 |
| 7 5 7 5 | 1 1 1 2 | 34 26 | (+) 587 | -0.003119 |
| 7 5 7 5 | 1 2 1 2 | 34 27 | (+) 588 | -0.006797 |
| 7 5 7 5 | 1 2 1 2 | 34 27 | (-) 588 | -0.003410 |
| 7 5 7 5 | 1 3 1 2 | 34 28 | (-) 589 | -0.004171 |
| 7 6 7 6 | 1 1 1 1 | 34 32 | (+) 593 | -0.010994 |
| 6 2 5 1 | 1 2 2 3 | 15 6 | (-) 741 | -0.003015 |
| 5 2 6 1 | 1 2 1 2 | 17 4 | (+) 770 | -0.002411 |
| 5 2 6 1 | 1 1 1 3 | 17 5 | (+) 771 | 0.010320 |
| 5 2 6 1 | 2 1 1 3 | 18 5 | (+) 788 | -0.006053 |
| 5 2 6 1 | 1 2 1 3 | 17 6 | (+) 772 | -0.003517 |
| 5 2 6 1 | 1 2 1 3 | 17 6 | (-) 772 | -0.002499 |
| 6 1 5 2 | 1 2 2 1 | 15 8 | (+) 743 | 0.004518 |
| 6 1 5 2 | 1 3 2 1 | 15 9 | (-) 744 | 0.002576 |
| 6 4 5 3 | 1 1 2 1 | 15 12 | (-) 747 | -0.002576 |
| 5 6 6 5 | 4 1 1 2 | 20 15 | (-) 835 | -0.003058 |
| 8 6 7 5 | 1 1 1 2 | 23 15 | (-) 898 | 0.003058 |
| 5 5 6 6 | 4 1 1 1 | 20 17 | (-) 837 | -0.002861 |
| 8 5 7 6 | 1 1 1 1 | 23 17 | (-) 900 | 0.002861 |
| 7 3 5 1 | 1 2 2 3 | 15 6 | (-) 1017 | -0.003015 |
| 5 3 7 1 | 1 2 1 2 | 18 4 | (+) 1063 | -0.002411 |
| 5 3 7 1 | 1 1 1 3 | 18 5 | (+) 1064 | 0.010320 |
| 5 3 7 1 | 2 1 1 3 | 19 5 | (+) 1082 | -0.006053 |
| 5 3 7 1 | 1 2 1 3 | 18 6 | (+) 1065 | -0.003517 |
| 5 3 7 1 | 1 2 1 3 | 18 6 | (-) 1065 | -0.002499 |
| 7 4 5 2 | 1 1 2 1 | 15 7 | (-) 1018 | -0.002576 |
| 7 1 5 3 | 1 2 2 1 | 15 9 | (+) 1020 | 0.004518 |
| 7 1 5 3 | 1 3 2 1 | 15 10 | (-) 1021 | -0.002576 |
| 8 7 6 5 | 1 1 1 2 | 17 15 | (-) 1057 | 0.003058 |
| 5 7 7 5 | 4 1 1 2 | 21 15 | (-) 1131 | 0.003058 |
| 5 8 7 6 | 1 1 1 1 | 18 17 | (-) 1076 | -0.002861 |
| 5 5 7 7 | 4 1 1 1 | 21 18 | (-) 1134 | 0.002861 |
| 6 3 7 2 | 1 1 1 1 | 12 4 | (+) 1252 | 0.003732 |
| 6 3 7 2 | 1 2 1 1 | 12 5 | (+) 1253 | -0.003091 |
| 7 2 6 3 | 1 1 1 1 | 10 6 | (+) 1233 | 0.003732 |
| 7 2 6 3 | 1 2 1 1 | 10 7 | (+) 1234 | -0.003091 |
| 5 5 1 1 | 1 1 3 2 | 13 7 | (-) 1358 | 0.006420 |
| 5 5 1 1 | 2 1 3 2 | 14 7 | (+) 1371 | -0.004810 |
| 5 5 1 1 | 2 1 3 2 | 14 7 | (-) 1371 | -0.006077 |
| 5 5 1 1 | 2 1 3 3 | 14 13 | (-) 1377 | -0.009387 |
| 6 5 2 1 | 1 1 1 2 | 19 7 | (+) 1451 | -0.005141 |
| 6 5 2 1 | 1 1 1 2 | 19 7 | (-) 1451 | 0.002653 |
| 6 5 2 1 | 1 2 1 2 | 19 8 | (+) 1452 | 0.002555 |
| 6 5 2 1 | 1 2 1 2 | 19 8 | (-) 1452 | -0.003063 |
| 6 5 2 1 | 1 1 1 3 | 19 13 | (-) 1457 | -0.009237 |
| 6 5 2 1 | 1 2 1 3 | 19 14 | (+) 1458 | -0.006893 |
| 6 5 2 1 | 1 2 1 3 | 19 14 | (-) 1458 | 0.009486 |
| 7 5 3 1 | 1 1 1 2 | 21 7 | (+) 1490 | -0.005141 |
| 7 5 3 1 | 1 1 1 2 | 21 7 | (-) 1490 | 0.002653 |
| 7 5 3 1 | 1 2 1 2 | 21 8 | (+) 1491 | 0.002555 |
| 7 5 3 1 | 1 2 1 2 | 21 8 | (-) 1491 | -0.003063 |
| 7 5 3 1 | 1 1 1 3 | 21 13 | (-) 1496 | -0.009237 |
| 7 5 3 1 | 1 2 1 3 | 21 14 | (+) 1497 | -0.006893 |
| 7 5 3 1 | 1 2 1 3 | 21 14 | (-) 1497 | 0.009486 |
| 1 5 5 1 | 2 1 2 2 | 29 7 | (-) 1686 | -0.002855 |
| 1 5 5 1 | 2 1 2 3 | 29 13 | (-) 1692 | -0.005901 |
| 1 5 5 1 | 2 2 2 3 | 29 14 | (-) 1693 | 0.003105 |
| 2 5 6 1 | 1 1 1 2 | 33 7 | (-) 1808 | -0.006400 |
| 2 5 6 1 | 1 1 1 3 | 33 13 | (-) 1814 | -0.002422 |
| 2 5 6 1 | 2 1 1 3 | 34 13 | (-) 1847 | 0.006286 |
| 2 5 6 1 | 1 2 1 3 | 33 14 | (-) 1815 | -0.002647 |
| 3 5 7 1 | 1 1 1 2 | 35 7 | (-) 1875 | -0.006400 |
| 3 5 7 1 | 1 1 1 3 | 35 13 | (-) 1881 | -0.002422 |
| 3 5 7 1 | 2 1 1 3 | 36 13 | (-) 1916 | 0.006286 |
| 3 5 7 1 | 1 2 1 3 | 35 14 | (-) 1882 | -0.002647 |
| 7 6 3 2 | 1 1 1 1 | 21 19 | (+) 1502 | -0.008229 |
| 1 6 5 2 | 2 1 2 1 | 29 19 | (-) 1698 | -0.004306 |
| 2 6 6 2 | 1 1 1 1 | 33 19 | (-) 1820 | -0.009714 |
| 2 6 6 2 | 2 1 1 1 | 34 19 | (-) 1853 | 0.004844 |
| 3 6 7 2 | 1 1 1 1 | 35 19 | (-) 1887 | -0.008431 |
| 3 6 7 2 | 2 1 1 1 | 36 19 | (-) 1922 | 0.004094 |
| 1 7 5 3 | 2 1 2 1 | 29 21 | (-) 1700 | -0.004306 |
| 2 7 6 3 | 1 1 1 1 | 33 21 | (-) 1822 | -0.008431 |
| 2 7 6 3 | 2 1 1 1 | 34 21 | (-) 1855 | 0.004094 |
| 3 7 7 3 | 1 1 1 1 | 35 21 | (-) 1889 | -0.009714 |
| 3 7 7 3 | 2 1 1 1 | 36 21 | (-) 1924 | 0.004844 |
| 3 2 7 6 | 1 1 1 1 | 35 33 | (+) 1901 | 0.006143 |
| 3 2 7 6 | 2 1 1 1 | 36 33 | (+) 1936 | -0.002531 |
| 3 2 7 6 | 1 2 1 1 | 35 34 | (+) 1902 | -0.002531 |
| 1 6 6 1 | 3 1 1 2 | 20 3 | (-) 2132 | -0.002469 |
| 4 6 7 1 | 1 1 1 2 | 23 3 | (-) 2195 | 0.002469 |
| 1 5 6 2 | 3 1 1 1 | 20 7 | (-) 2136 | -0.002950 |
| 4 5 7 2 | 1 1 1 1 | 23 7 | (-) 2199 | 0.002950 |
| 4 7 6 1 | 1 1 1 2 | 18 3 | (-) 2371 | 0.002469 |
| 1 7 7 1 | 3 1 1 2 | 21 3 | (-) 2428 | 0.002469 |
| 4 5 6 3 | 1 1 1 1 | 18 8 | (-) 2376 | 0.002950 |
| 1 5 7 3 | 3 1 1 1 | 21 8 | (-) 2433 | 0.002950 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9849
Printed all single excitations greater than 0.199638
Printed all double excitations greater than 0.002404
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 38.1388 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5349 %
Double Excitation Contribution (+/-): 0.1467 % / 0.3184 %
||T1||/||T2|| : 14.6288
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 32 | | 0.682897 |
| 7 7 | 1 1 | 34 | | -0.682897 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 34 32 | (-) 593 | -0.015266 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9659
Printed all single excitations greater than 0.199534
Printed all double excitations greater than 0.013640
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 39.1018 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1821 %
Double Excitation Contribution (+/-): 0.2195 % / 0.5984 %
||T1||/||T2|| : 11.0118
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 2 | 26 | | 0.853849 |
| 6 6 | 1 1 | 32 | | -0.312031 |
| 7 7 | 1 1 | 34 | | -0.312031 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 2 1 3 3 | 14 13 | (-) 1377 | -0.020912 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9614
Printed all single excitations greater than 0.199180
Printed all double excitations greater than 0.018088
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2254
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 17
Start vector guessed from diagonal
... selected element no. 18
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 0.6952168057 18.9178116096
2 1.2729965085 34.6399970915
3 1.7358877969 47.2359097875
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -197.996551951898653
@@ 2 2 -197.418772249084981
@@ 2 3 -196.955880960691303
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.9178 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1172 %
Double Excitation Contribution : 1.8828 %
||T1||/||T2|| : 7.2189
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 17 | | 0.971283 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 2 3 3 2 | 6 28 | 627 | -0.030128 |
| 1 5 2 5 | 5 1 1 2 | 11 26 | 586 | -0.027974 |
| 2 5 5 1 | 1 4 2 2 | 16 10 | 1327 | -0.032988 |
| 1 5 6 1 | 2 5 1 2 | 19 11 | 1353 | -0.029468 |
| 1 5 6 1 | 4 5 1 2 | 21 11 | 1355 | -0.029394 |
| 4 5 7 1 | 1 4 1 2 | 23 10 | 1334 | -0.038238 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9744
Printed all single excitations greater than 0.198108
Printed all double excitations greater than 0.027443
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 34.6400 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3466 %
Double Excitation Contribution : 2.6534 %
||T1||/||T2|| : 6.0570
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 2 1 | 18 | | 0.963953 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 1 1 1 2 | 1 26 | 576 | -0.036074 |
| 2 5 1 5 | 1 1 2 2 | 3 26 | 578 | -0.034758 |
| 1 5 2 5 | 5 1 1 2 | 11 26 | 586 | -0.036580 |
| 5 5 6 5 | 3 6 1 1 | 19 25 | 571 | 0.037057 |
| 5 5 6 5 | 1 1 1 2 | 17 26 | 592 | -0.052508 |
| 5 5 6 5 | 3 1 1 2 | 19 26 | 594 | -0.046550 |
| 8 5 3 1 | 1 6 1 2 | 13 12 | 1370 | -0.035217 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9698
Printed all single excitations greater than 0.197329
Printed all double excitations greater than 0.032578
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 47.2359 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2465 %
Double Excitation Contribution : 1.7535 %
||T1||/||T2|| : 7.4851
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 5 | | 0.983083 |
+-----------------------------------------------------------------------------+
| 6 1 1 5 | 1 3 1 1 | 1 25 | 1657 | 0.035009 |
| 6 1 1 5 | 2 3 1 1 | 2 25 | 1658 | -0.044192 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9847
Printed all single excitations greater than 0.198239
Printed all double excitations greater than 0.026484
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 4485
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 17
Start vector guessed from diagonal
... selected element no. 18
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 0.6275747227 17.0771769005
2 1.2388467754 33.7107355816
3 1.7049687724 46.3945603326
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -198.064194034889994
@@ 2 2 -197.452921982253855
@@ 2 3 -196.986799985184405
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.0772 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3819 %
Double Excitation Contribution (+/-): 0.1921 % / 0.4261 %
||T1||/||T2|| : 12.6799
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 17 | | 0.969463 |
| 5 6 | 2 1 | 18 | | -0.223223 |
+-----------------------------------------------------------------------------+
| 1 5 6 1 | 2 5 1 2 | 19 11 | (-) 1353 | 0.019512 |
| 4 5 7 1 | 1 4 1 2 | 23 10 | (-) 1334 | 0.019015 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9952
Printed all single excitations greater than 0.199381
Printed all double excitations greater than 0.015724
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 33.7107 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1332 %
Double Excitation Contribution (+/-): 0.2665 % / 0.6003 %
||T1||/||T2|| : 10.6943
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 17 | | 0.209338 |
| 5 6 | 2 1 | 18 | | 0.962258 |
+-----------------------------------------------------------------------------+
| 5 5 6 5 | 1 1 1 2 | 17 26 | (-) 592 | 0.021725 |
| 5 5 6 5 | 3 1 1 2 | 19 26 | (+) 594 | -0.020794 |
| 5 5 6 5 | 3 1 1 2 | 19 26 | (-) 594 | 0.023195 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9855
Printed all single excitations greater than 0.199131
Printed all double excitations greater than 0.018620
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 46.3946 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4713 %
Double Excitation Contribution (+/-): 0.1594 % / 0.3693 %
||T1||/||T2|| : 13.7163
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 5 | | 0.966651 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 5 3 1 2 | 11 8 | (+) 172 | -0.015862 |
| 6 1 1 5 | 2 3 1 1 | 2 25 | (-) 1658 | 0.019967 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9670
Printed all single excitations greater than 0.199471
Printed all double excitations greater than 0.014543
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2254
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 18
Start vector guessed from diagonal
... selected element no. 19
Start vector guessed from diagonal
... selected element no. 5
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6952168057 18.9178116096
2 1.2729965085 34.6399970915
3 1.7358877969 47.2359097875
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -197.996551951898653
@@ 3 2 -197.418772249084981
@@ 3 3 -196.955880960691275
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.9178 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1172 %
Double Excitation Contribution : 1.8828 %
||T1||/||T2|| : 7.2189
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 18 | | 0.971283 |
+-----------------------------------------------------------------------------+
| 5 5 7 5 | 6 2 1 2 | 23 27 | 621 | -0.027974 |
| 5 5 7 5 | 3 4 1 2 | 20 29 | 664 | -0.030128 |
| 7 5 1 1 | 2 6 3 2 | 6 12 | 1363 | -0.032988 |
| 5 5 3 1 | 6 6 1 2 | 13 12 | 1370 | -0.038238 |
| 5 5 3 1 | 2 1 1 3 | 9 13 | 1389 | -0.029394 |
| 5 5 3 1 | 4 1 1 3 | 11 13 | 1391 | -0.029468 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9744
Printed all single excitations greater than 0.198108
Printed all double excitations greater than 0.027443
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 34.6400 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3466 %
Double Excitation Contribution : 2.6534 %
||T1||/||T2|| : 6.0570
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 2 1 | 19 | | 0.963953 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 2 3 3 2 | 6 28 | 627 | -0.046550 |
| 1 5 3 5 | 1 2 1 2 | 8 27 | 606 | 0.037057 |
| 1 5 3 5 | 1 3 1 2 | 8 28 | 629 | -0.052508 |
| 7 5 5 5 | 1 2 1 2 | 13 27 | 611 | -0.034758 |
| 7 5 5 5 | 1 2 2 2 | 15 27 | 613 | -0.036074 |
| 5 5 7 5 | 6 2 1 2 | 23 27 | 621 | -0.036580 |
| 7 5 1 1 | 1 2 2 3 | 3 14 | 1406 | -0.035217 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9698
Printed all single excitations greater than 0.197329
Printed all double excitations greater than 0.032578
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 47.2359 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2465 %
Double Excitation Contribution : 1.7535 %
||T1||/||T2|| : 7.4851
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 5 | | 0.983083 |
+-----------------------------------------------------------------------------+
| 7 1 1 5 | 1 3 1 1 | 1 25 | 1657 | 0.035009 |
| 7 1 1 5 | 2 3 1 1 | 2 25 | 1658 | -0.044192 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9847
Printed all single excitations greater than 0.198239
Printed all double excitations greater than 0.026484
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 4485
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 18
Start vector guessed from diagonal
... selected element no. 19
Start vector guessed from diagonal
... selected element no. 5
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6275747227 17.0771769005
2 1.2388467754 33.7107355816
3 1.7049687724 46.3945603326
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -198.064194034889994
@@ 3 2 -197.452921982253855
@@ 3 3 -196.986799985184405
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.0772 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3819 %
Double Excitation Contribution (+/-): 0.1921 % / 0.4261 %
||T1||/||T2|| : 12.6799
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 18 | | 0.969463 |
| 5 7 | 2 1 | 19 | | -0.223223 |
+-----------------------------------------------------------------------------+
| 5 5 3 1 | 6 6 1 2 | 13 12 | (-) 1370 | 0.019015 |
| 5 5 3 1 | 4 1 1 3 | 11 13 | (-) 1391 | 0.019512 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9952
Printed all single excitations greater than 0.199381
Printed all double excitations greater than 0.015724
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 33.7107 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1332 %
Double Excitation Contribution (+/-): 0.2665 % / 0.6003 %
||T1||/||T2|| : 10.6943
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 18 | | 0.209338 |
| 5 7 | 2 1 | 19 | | 0.962258 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 2 3 3 2 | 6 28 | (-) 627 | 0.023195 |
| 1 5 3 5 | 1 3 1 2 | 8 28 | (-) 629 | 0.021725 |
| 7 5 6 6 | 1 5 1 1 | 10 21 | (+) 1075 | 0.020794 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9855
Printed all single excitations greater than 0.199131
Printed all double excitations greater than 0.018620
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 46.3946 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4713 %
Double Excitation Contribution (+/-): 0.1594 % / 0.3693 %
||T1||/||T2|| : 13.7163
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 5 | | 0.966651 |
+-----------------------------------------------------------------------------+
| 7 1 5 1 | 1 3 1 2 | 13 8 | (+) 174 | -0.015862 |
| 7 1 1 5 | 2 3 1 1 | 2 25 | (-) 1658 | 0.019967 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9670
Printed all single excitations greater than 0.199471
Printed all double excitations greater than 0.014543
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1994
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 10
Start vector guessed from diagonal
... selected element no. 12
Start vector guessed from diagonal
... selected element no. 6
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.4447819273 39.3145161230
2 1.4561973170 39.6251446787
3 1.7695109832 48.1508432288
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -197.246986830326591
@@ 4 2 -197.235571440603252
@@ 4 3 -196.922257774371445
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 39.3145 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4610 %
Double Excitation Contribution : 1.5390 %
||T1||/||T2|| : 7.9984
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 12 | | 0.690537 |
| 7 6 | 1 1 | 10 | | -0.690536 |
+-----------------------------------------------------------------------------+
| 7 2 5 1 | 1 2 2 3 | 15 6 | 130 | 0.010042 |
| 5 2 7 1 | 2 2 1 3 | 19 6 | 134 | -0.005438 |
| 7 1 5 2 | 1 1 2 1 | 15 7 | 153 | 0.008963 |
| 7 1 5 2 | 1 4 2 1 | 15 10 | 222 | 0.008963 |
| 5 1 7 2 | 2 1 1 1 | 19 7 | 157 | -0.005717 |
| 5 1 7 2 | 2 4 1 1 | 19 10 | 226 | -0.005717 |
| 3 6 1 5 | 2 1 3 2 | 6 15 | 328 | -0.010042 |
| 1 6 3 5 | 2 1 1 2 | 9 15 | 331 | 0.008963 |
| 1 6 3 5 | 5 1 1 2 | 12 15 | 334 | -0.008963 |
| 8 6 6 5 | 1 1 1 2 | 17 15 | 339 | 0.009032 |
| 5 6 7 5 | 3 1 1 2 | 20 15 | 342 | 0.010296 |
| 5 6 7 5 | 6 1 1 2 | 23 15 | 345 | -0.010296 |
| 3 5 1 6 | 2 4 3 1 | 6 20 | 443 | 0.005438 |
| 1 5 3 6 | 2 4 1 1 | 9 20 | 446 | -0.005717 |
| 1 5 3 6 | 5 4 1 1 | 12 20 | 449 | 0.005717 |
| 7 5 5 6 | 1 1 2 1 | 15 17 | 383 | 0.010296 |
| 7 5 5 6 | 1 2 2 1 | 15 18 | 406 | -0.009032 |
| 7 5 5 6 | 1 5 2 1 | 15 21 | 475 | 0.010296 |
| 8 5 6 6 | 1 1 1 1 | 17 17 | 385 | 0.006252 |
| 8 5 6 6 | 1 4 1 1 | 17 20 | 454 | -0.005107 |
| 8 5 6 6 | 1 5 1 1 | 17 21 | 477 | 0.006252 |
| 5 5 7 6 | 2 1 1 1 | 19 17 | 387 | -0.006593 |
| 5 5 7 6 | 2 2 1 1 | 19 18 | 410 | 0.005107 |
| 5 5 7 6 | 3 2 1 1 | 20 18 | 411 | 0.006252 |
| 5 5 7 6 | 6 2 1 1 | 23 18 | 414 | -0.006252 |
| 5 5 7 6 | 3 4 1 1 | 20 20 | 457 | -0.006593 |
| 5 5 7 6 | 6 4 1 1 | 23 20 | 460 | 0.006593 |
| 5 5 7 6 | 2 5 1 1 | 19 21 | 479 | -0.006593 |
| 4 5 1 5 | 1 6 2 1 | 2 25 | 843 | -0.005934 |
| 4 5 1 5 | 1 1 1 2 | 1 26 | 855 | -0.009503 |
| 4 5 1 5 | 1 1 2 2 | 2 26 | 856 | 0.009723 |
| 4 5 1 5 | 1 2 3 2 | 3 27 | 870 | 0.009602 |
| 3 5 2 5 | 1 2 1 2 | 4 27 | 871 | 0.005142 |
| 3 5 2 5 | 2 2 1 2 | 5 27 | 872 | -0.005610 |
| 2 5 3 5 | 1 1 1 2 | 6 26 | 860 | 0.015232 |
| 2 5 3 5 | 1 2 1 2 | 6 27 | 873 | 0.005934 |
| 2 5 3 5 | 1 6 1 2 | 6 31 | 925 | 0.009503 |
| 2 5 3 5 | 2 6 1 2 | 7 31 | 926 | -0.009723 |
| 8 5 5 5 | 1 1 1 2 | 8 26 | 862 | 0.012601 |
| 8 5 5 5 | 1 2 2 2 | 9 27 | 876 | 0.017673 |
| 7 5 6 5 | 2 2 1 2 | 11 27 | 878 | 0.017673 |
| 7 5 6 5 | 2 6 1 2 | 11 31 | 930 | -0.012601 |
| 6 5 7 5 | 2 5 1 1 | 13 24 | 841 | 0.005934 |
| 6 5 7 5 | 2 6 1 2 | 13 31 | 932 | -0.015232 |
| 4 6 1 6 | 1 2 1 1 | 1 33 | 946 | -0.017673 |
| 4 6 1 6 | 1 2 3 1 | 3 33 | 948 | -0.017673 |
| 8 6 5 6 | 1 1 1 1 | 8 32 | 940 | -0.009602 |
| 8 6 5 6 | 1 1 2 1 | 9 32 | 941 | -0.005142 |
| 7 6 6 6 | 1 1 1 1 | 10 32 | 942 | 0.005610 |
| 7 6 6 6 | 2 1 1 1 | 11 32 | 943 | 0.005934 |
| 8 6 2 1 | 1 1 1 2 | 7 3 | 1037 | 0.005513 |
| 3 6 5 1 | 2 1 2 3 | 17 5 | 1093 | -0.005825 |
| 1 6 7 1 | 2 1 1 2 | 20 3 | 1050 | 0.006225 |
| 1 6 7 1 | 5 1 1 2 | 23 3 | 1053 | -0.006225 |
| 1 6 7 1 | 2 1 1 3 | 20 5 | 1096 | 0.005232 |
| 1 6 7 1 | 5 1 1 3 | 23 5 | 1099 | -0.005232 |
| 7 5 1 2 | 1 2 2 1 | 3 8 | 1148 | -0.005513 |
| 7 2 1 5 | 1 2 3 2 | 5 17 | 1357 | 0.005825 |
| 7 1 1 6 | 1 1 2 1 | 3 18 | 1378 | 0.006225 |
| 7 1 1 6 | 1 1 3 1 | 5 18 | 1380 | 0.005232 |
| 7 1 1 6 | 1 4 2 1 | 3 21 | 1447 | 0.006225 |
| 7 1 1 6 | 1 4 3 1 | 5 21 | 1449 | 0.005232 |
| 1 1 7 6 | 1 1 1 1 | 19 18 | 1394 | 0.005878 |
| 1 1 7 6 | 2 3 1 1 | 20 20 | 1441 | 0.005878 |
| 1 1 7 6 | 5 3 1 1 | 23 20 | 1444 | -0.005878 |
| 1 1 7 6 | 1 4 1 1 | 19 21 | 1463 | 0.005878 |
| 8 5 1 1 | 1 6 1 2 | 1 12 | 1657 | -0.010417 |
| 8 5 1 1 | 1 5 1 3 | 1 17 | 1722 | -0.013149 |
| 7 5 2 1 | 1 4 1 2 | 4 10 | 1634 | -0.015087 |
| 7 5 2 1 | 2 4 1 2 | 5 10 | 1635 | 0.024203 |
| 7 5 2 1 | 2 3 1 3 | 5 15 | 1700 | -0.015490 |
| 7 5 2 1 | 1 4 1 3 | 4 16 | 1712 | -0.014379 |
| 7 5 2 1 | 2 5 1 3 | 5 17 | 1726 | -0.019163 |
| 6 5 3 1 | 2 5 1 2 | 7 11 | 1650 | 0.013149 |
| 6 5 3 1 | 1 3 1 3 | 6 15 | 1701 | 0.009388 |
| 6 5 3 1 | 2 3 1 3 | 7 15 | 1702 | 0.006598 |
| 6 5 3 1 | 1 4 1 3 | 6 16 | 1714 | -0.014379 |
| 6 5 3 1 | 1 5 1 3 | 6 17 | 1727 | 0.010417 |
| 6 5 3 1 | 2 5 1 3 | 7 17 | 1728 | -0.021476 |
| 4 5 5 1 | 1 5 1 3 | 8 17 | 1729 | 0.012088 |
| 3 5 6 1 | 2 3 1 2 | 11 9 | 1628 | 0.015490 |
| 3 5 6 1 | 1 4 1 2 | 10 10 | 1640 | 0.014379 |
| 3 5 6 1 | 2 5 1 2 | 11 11 | 1654 | 0.021476 |
| 3 5 6 1 | 2 3 1 3 | 11 15 | 1706 | 0.015087 |
| 2 5 7 1 | 1 3 1 2 | 12 9 | 1629 | -0.009388 |
| 2 5 7 1 | 2 3 1 2 | 13 9 | 1630 | -0.006598 |
| 2 5 7 1 | 1 4 1 2 | 12 10 | 1642 | 0.014379 |
| 2 5 7 1 | 1 5 1 2 | 12 11 | 1655 | -0.012088 |
| 2 5 7 1 | 2 5 1 2 | 13 11 | 1656 | 0.019163 |
| 2 5 7 1 | 1 3 1 3 | 12 15 | 1707 | -0.024203 |
| 8 1 1 5 | 1 1 2 2 | 2 28 | 1866 | -0.007482 |
| 8 1 1 5 | 1 5 1 2 | 1 32 | 1917 | -0.006800 |
| 7 1 2 5 | 2 5 1 1 | 5 27 | 1856 | -0.009649 |
| 6 1 3 5 | 1 4 1 1 | 6 26 | 1844 | -0.010301 |
| 6 1 3 5 | 2 4 1 1 | 7 26 | 1845 | 0.006800 |
| 6 1 3 5 | 2 5 1 1 | 7 27 | 1858 | -0.007336 |
| 6 1 3 5 | 1 1 1 2 | 6 28 | 1870 | -0.013302 |
| 6 1 3 5 | 2 1 1 2 | 7 28 | 1871 | 0.007641 |
| 6 1 3 5 | 1 5 1 2 | 6 32 | 1922 | -0.015590 |
| 6 1 3 5 | 2 5 1 2 | 7 32 | 1923 | 0.016980 |
| 4 1 5 5 | 1 1 1 2 | 8 28 | 1872 | -0.013302 |
| 4 1 5 5 | 1 1 2 2 | 9 28 | 1873 | 0.008792 |
| 2 1 7 5 | 1 4 1 1 | 12 26 | 1850 | 0.015590 |
| 2 1 7 5 | 2 4 1 1 | 13 26 | 1851 | -0.016979 |
| 2 1 7 5 | 2 4 1 2 | 13 31 | 1916 | 0.010301 |
| 2 1 7 5 | 1 5 1 2 | 12 32 | 1928 | 0.007336 |
| 8 2 1 6 | 1 1 1 1 | 1 33 | 1930 | 0.009649 |
| 8 2 1 6 | 1 2 1 1 | 1 34 | 1943 | -0.008792 |
| 8 2 1 6 | 1 2 2 1 | 2 34 | 1944 | 0.013302 |
| 8 2 1 6 | 1 2 3 1 | 3 34 | 1945 | -0.007641 |
| 4 2 5 6 | 1 1 2 1 | 9 33 | 1938 | 0.007482 |
| 2 2 7 6 | 2 1 1 1 | 13 33 | 1942 | 0.013302 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9835
Printed all single excitations greater than 0.198455
Printed all double excitations greater than 0.004962
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 39.6251 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2901 %
Double Excitation Contribution : 1.7099 %
||T1||/||T2|| : 7.5817
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 12 | | 0.693610 |
| 7 6 | 1 1 | 10 | | 0.693613 |
+-----------------------------------------------------------------------------+
| 7 2 5 1 | 1 2 2 3 | 15 6 | 130 | 0.010108 |
| 5 2 7 1 | 2 2 1 3 | 19 6 | 134 | 0.005473 |
| 7 1 5 2 | 1 1 2 1 | 15 7 | 153 | 0.008579 |
| 7 1 5 2 | 1 4 2 1 | 15 10 | 222 | 0.008975 |
| 5 1 7 2 | 2 1 1 1 | 19 7 | 157 | 0.005712 |
| 5 1 7 2 | 2 4 1 1 | 19 10 | 226 | 0.005333 |
| 3 6 1 5 | 2 1 3 2 | 6 15 | 328 | 0.010108 |
| 1 6 3 5 | 2 1 1 2 | 9 15 | 331 | -0.008975 |
| 1 6 3 5 | 5 1 1 2 | 12 15 | 334 | 0.008579 |
| 7 6 5 5 | 1 1 2 2 | 15 15 | 337 | -0.006019 |
| 8 6 6 5 | 1 1 1 2 | 17 15 | 339 | -0.009112 |
| 5 6 7 5 | 3 1 1 2 | 20 15 | 342 | -0.010360 |
| 5 6 7 5 | 6 1 1 2 | 23 15 | 345 | 0.007550 |
| 3 5 1 6 | 2 4 3 1 | 6 20 | 443 | 0.005473 |
| 1 5 3 6 | 2 4 1 1 | 9 20 | 446 | -0.005333 |
| 1 5 3 6 | 5 4 1 1 | 12 20 | 449 | 0.005712 |
| 7 5 5 6 | 1 1 2 1 | 15 17 | 383 | 0.007550 |
| 7 5 5 6 | 1 2 2 1 | 15 18 | 406 | -0.009112 |
| 7 5 5 6 | 1 5 2 1 | 15 21 | 475 | 0.010360 |
| 8 5 6 6 | 1 1 1 1 | 17 17 | 385 | -0.006288 |
| 8 5 6 6 | 1 2 1 1 | 17 18 | 408 | 0.018895 |
| 8 5 6 6 | 1 3 1 1 | 17 19 | 431 | -0.010948 |
| 8 5 6 6 | 1 4 1 1 | 17 20 | 454 | -0.007167 |
| 5 5 7 6 | 2 1 1 1 | 19 17 | 387 | 0.006633 |
| 5 5 7 6 | 1 2 1 1 | 18 18 | 409 | -0.010949 |
| 5 5 7 6 | 2 2 1 1 | 19 18 | 410 | -0.007167 |
| 5 5 7 6 | 6 2 1 1 | 23 18 | 414 | -0.006288 |
| 5 5 7 6 | 2 3 1 1 | 19 19 | 433 | 0.005911 |
| 5 5 7 6 | 1 4 1 1 | 18 20 | 455 | 0.005911 |
| 5 5 7 6 | 6 4 1 1 | 23 20 | 460 | 0.006633 |
| 4 5 1 5 | 1 1 1 2 | 1 26 | 855 | 0.009586 |
| 4 5 1 5 | 1 1 2 2 | 2 26 | 856 | -0.009801 |
| 4 5 1 5 | 1 2 3 2 | 3 27 | 870 | -0.009689 |
| 3 5 2 5 | 2 2 1 2 | 5 27 | 872 | 0.005650 |
| 2 5 3 5 | 1 1 1 2 | 6 26 | 860 | -0.015926 |
| 2 5 3 5 | 1 2 1 2 | 6 27 | 873 | -0.005972 |
| 2 5 3 5 | 1 6 1 2 | 6 31 | 925 | 0.009586 |
| 2 5 3 5 | 2 6 1 2 | 7 31 | 926 | -0.009801 |
| 8 5 5 5 | 1 1 1 2 | 8 26 | 862 | -0.012544 |
| 8 5 5 5 | 1 2 2 2 | 9 27 | 876 | -0.021909 |
| 7 5 6 5 | 2 2 1 2 | 11 27 | 878 | -0.017736 |
| 7 5 6 5 | 2 6 1 2 | 11 31 | 930 | -0.012544 |
| 6 5 7 5 | 2 6 1 2 | 13 31 | 932 | -0.015926 |
| 4 6 1 6 | 1 2 1 1 | 1 33 | 946 | -0.017736 |
| 4 6 1 6 | 1 2 3 1 | 3 33 | 948 | -0.021909 |
| 8 6 5 6 | 1 1 1 1 | 8 32 | 940 | -0.009689 |
| 7 6 6 6 | 1 1 1 1 | 10 32 | 942 | 0.005650 |
| 7 6 6 6 | 2 1 1 1 | 11 32 | 943 | 0.005972 |
| 7 6 1 1 | 1 1 2 2 | 3 3 | 1033 | -0.005587 |
| 8 6 2 1 | 1 1 1 2 | 7 3 | 1037 | -0.005626 |
| 3 6 5 1 | 2 1 2 3 | 17 5 | 1093 | 0.005863 |
| 1 6 7 1 | 2 1 1 2 | 20 3 | 1050 | -0.006264 |
| 1 6 7 1 | 2 1 1 3 | 20 5 | 1096 | -0.005266 |
| 7 5 1 2 | 1 2 2 1 | 3 8 | 1148 | -0.005626 |
| 7 2 1 5 | 1 2 3 2 | 5 17 | 1357 | 0.005863 |
| 7 1 1 6 | 1 4 2 1 | 3 21 | 1447 | 0.006264 |
| 7 1 1 6 | 1 4 3 1 | 5 21 | 1449 | 0.005266 |
| 1 1 7 6 | 1 1 1 1 | 19 18 | 1394 | -0.005921 |
| 1 1 7 6 | 5 3 1 1 | 23 20 | 1444 | -0.005921 |
| 8 5 1 1 | 1 6 1 2 | 1 12 | 1657 | 0.010431 |
| 8 5 1 1 | 1 5 1 3 | 1 17 | 1722 | -0.013539 |
| 7 5 2 1 | 1 4 1 2 | 4 10 | 1634 | 0.015719 |
| 7 5 2 1 | 2 4 1 2 | 5 10 | 1635 | -0.025011 |
| 7 5 2 1 | 2 3 1 3 | 5 15 | 1700 | -0.015997 |
| 7 5 2 1 | 1 4 1 3 | 4 16 | 1712 | -0.014683 |
| 7 5 2 1 | 2 5 1 3 | 5 17 | 1726 | -0.018632 |
| 6 5 3 1 | 2 5 1 2 | 7 11 | 1650 | -0.013539 |
| 6 5 3 1 | 1 3 1 3 | 6 15 | 1701 | 0.009713 |
| 6 5 3 1 | 2 3 1 3 | 7 15 | 1702 | 0.006801 |
| 6 5 3 1 | 1 4 1 3 | 6 16 | 1714 | -0.017638 |
| 6 5 3 1 | 1 5 1 3 | 6 17 | 1727 | 0.010431 |
| 6 5 3 1 | 2 5 1 3 | 7 17 | 1728 | -0.022685 |
| 4 5 5 1 | 1 5 1 3 | 8 17 | 1729 | 0.012468 |
| 3 5 6 1 | 2 3 1 2 | 11 9 | 1628 | -0.015997 |
| 3 5 6 1 | 1 4 1 2 | 10 10 | 1640 | -0.017638 |
| 3 5 6 1 | 2 5 1 2 | 11 11 | 1654 | -0.022685 |
| 3 5 6 1 | 2 3 1 3 | 11 15 | 1706 | 0.015719 |
| 2 5 7 1 | 1 3 1 2 | 12 9 | 1629 | 0.009713 |
| 2 5 7 1 | 2 3 1 2 | 13 9 | 1630 | 0.006801 |
| 2 5 7 1 | 1 4 1 2 | 12 10 | 1642 | -0.014683 |
| 2 5 7 1 | 1 5 1 2 | 12 11 | 1655 | 0.012468 |
| 2 5 7 1 | 2 5 1 2 | 13 11 | 1656 | -0.018632 |
| 2 5 7 1 | 1 3 1 3 | 12 15 | 1707 | -0.025011 |
| 8 1 1 5 | 1 1 2 2 | 2 28 | 1866 | 0.008150 |
| 8 1 1 5 | 1 5 1 2 | 1 32 | 1917 | -0.007273 |
| 7 1 2 5 | 2 5 1 1 | 5 27 | 1856 | 0.006591 |
| 6 1 3 5 | 1 4 1 1 | 6 26 | 1844 | 0.011095 |
| 6 1 3 5 | 2 4 1 1 | 7 26 | 1845 | -0.007273 |
| 6 1 3 5 | 2 5 1 1 | 7 27 | 1858 | 0.008238 |
| 6 1 3 5 | 1 1 1 2 | 6 28 | 1870 | 0.013702 |
| 6 1 3 5 | 2 1 1 2 | 7 28 | 1871 | -0.008243 |
| 6 1 3 5 | 1 5 1 2 | 6 32 | 1922 | -0.016549 |
| 6 1 3 5 | 2 5 1 2 | 7 32 | 1923 | 0.018294 |
| 4 1 5 5 | 1 1 1 2 | 8 28 | 1872 | 0.016284 |
| 4 1 5 5 | 1 1 2 2 | 9 28 | 1873 | -0.009894 |
| 2 1 7 5 | 1 4 1 1 | 12 26 | 1850 | -0.016549 |
| 2 1 7 5 | 2 4 1 1 | 13 26 | 1851 | 0.018294 |
| 2 1 7 5 | 2 4 1 2 | 13 31 | 1916 | 0.011095 |
| 2 1 7 5 | 1 5 1 2 | 12 32 | 1928 | 0.008238 |
| 8 2 1 6 | 1 1 1 1 | 1 33 | 1930 | 0.006591 |
| 8 2 1 6 | 1 2 1 1 | 1 34 | 1943 | -0.009894 |
| 8 2 1 6 | 1 2 2 1 | 2 34 | 1944 | 0.013702 |
| 8 2 1 6 | 1 2 3 1 | 3 34 | 1945 | -0.008243 |
| 4 2 5 6 | 1 1 2 1 | 9 33 | 1938 | 0.008150 |
| 2 2 7 6 | 2 1 1 1 | 13 33 | 1942 | 0.016284 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9885
Printed all single excitations greater than 0.198283
Printed all double excitations greater than 0.005231
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 48.1508 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8812 %
Double Excitation Contribution : 3.1188 %
||T1||/||T2|| : 5.5735
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | 0.690585 |
| 3 2 | 1 1 | 4 | | 0.690781 |
+-----------------------------------------------------------------------------+
| 6 1 3 5 | 1 1 1 2 | 6 28 | 1870 | -0.044257 |
| 6 1 3 5 | 2 5 1 2 | 7 32 | 1923 | -0.042574 |
| 4 1 5 5 | 1 1 1 2 | 8 28 | 1872 | -0.038574 |
| 2 1 7 5 | 2 4 1 1 | 13 26 | 1851 | -0.042586 |
| 8 2 1 6 | 1 2 2 1 | 2 34 | 1944 | -0.044247 |
| 2 2 7 6 | 2 1 1 1 | 13 33 | 1942 | -0.038563 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9821
Printed all single excitations greater than 0.196857
Printed all double excitations greater than 0.035320
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3975
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 10
Start vector guessed from diagonal
... selected element no. 12
Start vector guessed from diagonal
... selected element no. 6
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.4015768195 38.1388453364
2 1.4454790875 39.3334868162
3 1.7450997168 47.4865788792
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -197.290191938069768
@@ 4 2 -197.246289670158916
@@ 4 3 -196.946669040790226
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 38.1388 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5349 %
Double Excitation Contribution (+/-): 0.1467 % / 0.3184 %
||T1||/||T2|| : 14.6289
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 12 | | 0.682897 |
| 7 6 | 1 1 | 10 | | 0.682897 |
+-----------------------------------------------------------------------------+
| 7 2 5 1 | 1 2 2 3 | 15 6 | (-) 130 | 0.004917 |
| 8 2 6 1 | 1 1 1 2 | 17 3 | (+) 63 | -0.004205 |
| 8 2 6 1 | 1 1 1 2 | 17 3 | (-) 63 | 0.002739 |
| 8 2 6 1 | 1 1 1 3 | 17 5 | (+) 109 | 0.005447 |
| 5 2 7 1 | 1 1 1 3 | 18 5 | (+) 110 | -0.007008 |
| 7 1 5 2 | 1 1 2 1 | 15 7 | (+) 153 | 0.002756 |
| 7 1 5 2 | 1 1 2 1 | 15 7 | (-) 153 | 0.004424 |
| 7 1 5 2 | 1 3 2 1 | 15 9 | (+) 199 | 0.005626 |
| 7 1 5 2 | 1 4 2 1 | 15 10 | (-) 222 | 0.004105 |
| 5 1 7 2 | 2 4 1 1 | 19 10 | (-) 226 | 0.002857 |
| 3 6 1 5 | 2 1 3 2 | 6 15 | (-) 328 | -0.004917 |
| 1 6 3 5 | 1 1 1 2 | 8 15 | (+) 330 | 0.005626 |
| 1 6 3 5 | 2 1 1 2 | 9 15 | (-) 331 | 0.004105 |
| 1 6 3 5 | 5 1 1 2 | 12 15 | (+) 334 | 0.002756 |
| 1 6 3 5 | 5 1 1 2 | 12 15 | (-) 334 | -0.004424 |
| 8 6 6 5 | 1 1 1 2 | 17 15 | (-) 339 | 0.005222 |
| 5 6 7 5 | 3 1 1 2 | 20 15 | (-) 342 | 0.003675 |
| 5 6 7 5 | 6 1 1 2 | 23 15 | (+) 345 | 0.002797 |
| 5 6 7 5 | 6 1 1 2 | 23 15 | (-) 345 | -0.005028 |
| 3 5 1 6 | 1 2 2 1 | 3 18 | (+) 394 | -0.004205 |
| 3 5 1 6 | 1 2 2 1 | 3 18 | (-) 394 | -0.002739 |
| 3 5 1 6 | 1 2 3 1 | 5 18 | (+) 396 | 0.005448 |
| 3 5 1 6 | 1 3 3 1 | 5 19 | (+) 419 | -0.007008 |
| 1 5 3 6 | 2 4 1 1 | 9 20 | (-) 446 | 0.002857 |
| 7 5 5 6 | 1 1 2 1 | 15 17 | (+) 383 | 0.002797 |
| 7 5 5 6 | 1 1 2 1 | 15 17 | (-) 383 | 0.005028 |
| 7 5 5 6 | 1 2 2 1 | 15 18 | (-) 406 | -0.005223 |
| 7 5 5 6 | 1 5 2 1 | 15 21 | (-) 475 | 0.003675 |
| 8 5 6 6 | 1 5 1 1 | 17 21 | (-) 477 | -0.003065 |
| 5 5 7 6 | 3 2 1 1 | 20 18 | (-) 411 | -0.003065 |
| 5 5 7 6 | 3 4 1 1 | 20 20 | (-) 457 | 0.003238 |
| 5 5 7 6 | 2 5 1 1 | 19 21 | (+) 479 | 0.004028 |
| 5 5 7 6 | 2 5 1 1 | 19 21 | (-) 479 | 0.003238 |
| 3 1 2 1 | 2 4 1 3 | 5 14 | (+) 703 | -0.004591 |
| 2 1 3 1 | 2 1 1 3 | 7 11 | (+) 666 | -0.004576 |
| 8 1 5 1 | 1 1 2 3 | 9 11 | (+) 668 | 0.006245 |
| 4 2 1 2 | 1 2 1 1 | 1 17 | (+) 738 | -0.004576 |
| 6 2 7 2 | 1 1 1 1 | 12 16 | (+) 736 | 0.006245 |
| 8 3 5 3 | 1 2 1 1 | 8 19 | (+) 771 | -0.004591 |
| 4 5 1 5 | 1 1 1 2 | 1 26 | (+) 855 | 0.003626 |
| 4 5 1 5 | 1 1 1 2 | 1 26 | (-) 855 | -0.004626 |
| 4 5 1 5 | 1 1 2 2 | 2 26 | (-) 856 | 0.004744 |
| 4 5 1 5 | 1 2 3 2 | 3 27 | (-) 870 | 0.004678 |
| 3 5 2 5 | 1 2 1 2 | 4 27 | (+) 871 | -0.002843 |
| 3 5 2 5 | 2 2 1 2 | 5 27 | (-) 872 | -0.002754 |
| 2 5 3 5 | 1 1 1 2 | 6 26 | (-) 860 | 0.007426 |
| 2 5 3 5 | 2 1 1 2 | 7 26 | (+) 861 | -0.005575 |
| 2 5 3 5 | 1 2 1 2 | 6 27 | (-) 873 | 0.002913 |
| 2 5 3 5 | 1 6 1 2 | 6 31 | (+) 925 | 0.003626 |
| 2 5 3 5 | 1 6 1 2 | 6 31 | (-) 925 | -0.004626 |
| 2 5 3 5 | 2 6 1 2 | 7 31 | (-) 926 | 0.004744 |
| 8 5 5 5 | 1 1 1 2 | 8 26 | (+) 862 | -0.009144 |
| 8 5 5 5 | 1 1 1 2 | 8 26 | (-) 862 | 0.005791 |
| 8 5 5 5 | 1 2 2 2 | 9 27 | (-) 876 | 0.008638 |
| 7 5 6 5 | 2 2 1 2 | 11 27 | (-) 878 | 0.006627 |
| 7 5 6 5 | 2 6 1 2 | 11 31 | (+) 930 | -0.009144 |
| 7 5 6 5 | 2 6 1 2 | 11 31 | (-) 930 | 0.005791 |
| 6 5 7 5 | 2 6 1 2 | 13 31 | (-) 932 | 0.007426 |
| 4 6 1 6 | 1 1 1 1 | 1 32 | (+) 933 | -0.005575 |
| 4 6 1 6 | 1 2 1 1 | 1 33 | (-) 946 | 0.006627 |
| 4 6 1 6 | 1 2 3 1 | 3 33 | (-) 948 | 0.008638 |
| 8 6 5 6 | 1 1 1 1 | 8 32 | (-) 940 | 0.004678 |
| 8 6 5 6 | 1 1 2 1 | 9 32 | (+) 941 | -0.002843 |
| 7 6 6 6 | 1 1 1 1 | 10 32 | (-) 942 | -0.002754 |
| 7 6 6 6 | 2 1 1 1 | 11 32 | (-) 943 | -0.002913 |
| 8 6 2 1 | 1 1 1 2 | 7 3 | (-) 1037 | 0.003125 |
| 3 6 5 1 | 2 1 2 3 | 17 5 | (-) 1093 | -0.002858 |
| 1 6 7 1 | 5 1 1 2 | 23 3 | (-) 1053 | -0.003033 |
| 7 5 1 2 | 1 2 2 1 | 3 8 | (-) 1148 | -0.003125 |
| 7 2 1 5 | 1 2 3 2 | 5 17 | (-) 1357 | 0.002858 |
| 7 1 1 6 | 1 1 2 1 | 3 18 | (-) 1378 | 0.003033 |
| 1 1 7 6 | 2 3 1 1 | 20 20 | (-) 1441 | -0.002878 |
| 1 1 7 6 | 1 4 1 1 | 19 21 | (+) 1463 | -0.002853 |
| 1 1 7 6 | 1 4 1 1 | 19 21 | (-) 1463 | -0.002878 |
| 8 5 1 1 | 1 6 1 2 | 1 12 | (-) 1657 | -0.004719 |
| 8 5 1 1 | 1 5 1 3 | 1 17 | (-) 1722 | 0.006098 |
| 7 5 2 1 | 1 4 1 2 | 4 10 | (+) 1634 | 0.007924 |
| 7 5 2 1 | 1 4 1 2 | 4 10 | (-) 1634 | -0.006772 |
| 7 5 2 1 | 2 4 1 2 | 5 10 | (+) 1635 | -0.010536 |
| 7 5 2 1 | 2 4 1 2 | 5 10 | (-) 1635 | 0.011107 |
| 7 5 2 1 | 2 3 1 3 | 5 15 | (+) 1700 | -0.004516 |
| 7 5 2 1 | 2 3 1 3 | 5 15 | (-) 1700 | 0.007135 |
| 7 5 2 1 | 1 4 1 3 | 4 16 | (-) 1712 | 0.005282 |
| 7 5 2 1 | 2 5 1 3 | 5 17 | (-) 1726 | 0.008393 |
| 6 5 3 1 | 2 5 1 2 | 7 11 | (-) 1650 | 0.006098 |
| 6 5 3 1 | 1 3 1 3 | 6 15 | (+) 1701 | 0.003167 |
| 6 5 3 1 | 1 3 1 3 | 6 15 | (-) 1701 | -0.004305 |
| 6 5 3 1 | 2 3 1 3 | 7 15 | (-) 1702 | -0.003060 |
| 6 5 3 1 | 1 4 1 3 | 6 16 | (-) 1714 | 0.006764 |
| 6 5 3 1 | 1 5 1 3 | 6 17 | (-) 1727 | -0.004719 |
| 6 5 3 1 | 2 5 1 3 | 7 17 | (-) 1728 | 0.010425 |
| 4 5 5 1 | 1 5 1 3 | 8 17 | (-) 1729 | -0.005773 |
| 3 5 6 1 | 2 3 1 2 | 11 9 | (+) 1628 | -0.004516 |
| 3 5 6 1 | 2 3 1 2 | 11 9 | (-) 1628 | 0.007135 |
| 3 5 6 1 | 1 4 1 2 | 10 10 | (-) 1640 | 0.006764 |
| 3 5 6 1 | 2 5 1 2 | 11 11 | (-) 1654 | 0.010425 |
| 3 5 6 1 | 2 3 1 3 | 11 15 | (+) 1706 | 0.007924 |
| 3 5 6 1 | 2 3 1 3 | 11 15 | (-) 1706 | -0.006772 |
| 2 5 7 1 | 1 3 1 2 | 12 9 | (+) 1629 | 0.003167 |
| 2 5 7 1 | 1 3 1 2 | 12 9 | (-) 1629 | -0.004305 |
| 2 5 7 1 | 2 3 1 2 | 13 9 | (-) 1630 | -0.003060 |
| 2 5 7 1 | 1 4 1 2 | 12 10 | (-) 1642 | 0.005282 |
| 2 5 7 1 | 1 5 1 2 | 12 11 | (-) 1655 | -0.005773 |
| 2 5 7 1 | 2 5 1 2 | 13 11 | (-) 1656 | 0.008393 |
| 2 5 7 1 | 1 3 1 3 | 12 15 | (+) 1707 | -0.010536 |
| 2 5 7 1 | 1 3 1 3 | 12 15 | (-) 1707 | 0.011107 |
| 8 1 1 5 | 1 1 2 2 | 2 28 | (+) 1866 | 0.002980 |
| 8 1 1 5 | 1 1 2 2 | 2 28 | (-) 1866 | -0.002948 |
| 8 1 1 5 | 1 5 1 2 | 1 32 | (-) 1917 | 0.002839 |
| 7 1 2 5 | 2 5 1 1 | 5 27 | (-) 1856 | -0.003717 |
| 6 1 3 5 | 1 4 1 1 | 6 26 | (-) 1844 | -0.004205 |
| 6 1 3 5 | 2 4 1 1 | 7 26 | (-) 1845 | 0.002839 |
| 6 1 3 5 | 2 5 1 1 | 7 27 | (-) 1858 | -0.004705 |
| 6 1 3 5 | 1 1 1 2 | 6 28 | (-) 1870 | -0.004413 |
| 6 1 3 5 | 2 1 1 2 | 7 28 | (-) 1871 | 0.002837 |
| 6 1 3 5 | 1 5 1 2 | 6 32 | (-) 1922 | 0.006645 |
| 6 1 3 5 | 2 5 1 2 | 7 32 | (-) 1923 | -0.006937 |
| 4 1 5 5 | 1 1 1 2 | 8 28 | (-) 1872 | -0.005929 |
| 4 1 5 5 | 1 1 2 2 | 9 28 | (+) 1873 | -0.002767 |
| 4 1 5 5 | 1 1 2 2 | 9 28 | (-) 1873 | 0.003759 |
| 2 1 7 5 | 1 4 1 1 | 12 26 | (-) 1850 | 0.006645 |
| 2 1 7 5 | 2 4 1 1 | 13 26 | (-) 1851 | -0.006937 |
| 2 1 7 5 | 2 4 1 2 | 13 31 | (-) 1916 | -0.004205 |
| 2 1 7 5 | 1 5 1 2 | 12 32 | (-) 1928 | -0.004705 |
| 8 2 1 6 | 1 1 1 1 | 1 33 | (-) 1930 | -0.003717 |
| 8 2 1 6 | 1 2 1 1 | 1 34 | (-) 1943 | 0.003759 |
| 8 2 1 6 | 1 2 2 1 | 2 34 | (-) 1944 | -0.004413 |
| 8 2 1 6 | 1 2 3 1 | 3 34 | (-) 1945 | 0.002837 |
| 4 2 5 6 | 1 1 2 1 | 9 33 | (+) 1938 | 0.002980 |
| 4 2 5 6 | 1 1 2 1 | 9 33 | (-) 1938 | -0.002948 |
| 2 2 7 6 | 2 1 1 1 | 13 33 | (-) 1942 | -0.005929 |
| 3 3 6 7 | 1 2 1 1 | 10 36 | (+) 1978 | 0.002767 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9677
Printed all single excitations greater than 0.199534
Printed all double excitations greater than 0.002728
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 39.3335 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4169 %
Double Excitation Contribution (+/-): 0.1809 % / 0.4022 %
||T1||/||T2|| : 13.0571
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 12 | | 0.693979 |
| 7 6 | 1 1 | 10 | | -0.693977 |
+-----------------------------------------------------------------------------+
| 7 2 5 1 | 1 2 2 3 | 15 6 | (-) 130 | 0.005047 |
| 8 2 6 1 | 1 1 1 2 | 17 3 | (+) 63 | 0.004751 |
| 8 2 6 1 | 1 1 1 3 | 17 5 | (+) 109 | -0.006646 |
| 5 2 7 1 | 1 1 1 3 | 18 5 | (+) 110 | 0.008536 |
| 7 1 5 2 | 1 1 2 1 | 15 7 | (-) 153 | 0.004264 |
| 7 1 5 2 | 1 3 2 1 | 15 9 | (+) 199 | 0.006132 |
| 7 1 5 2 | 1 4 2 1 | 15 10 | (-) 222 | 0.004264 |
| 3 6 1 5 | 2 1 3 2 | 6 15 | (-) 328 | 0.005047 |
| 1 6 3 5 | 1 1 1 2 | 8 15 | (+) 330 | -0.006132 |
| 1 6 3 5 | 2 1 1 2 | 9 15 | (-) 331 | -0.004264 |
| 1 6 3 5 | 5 1 1 2 | 12 15 | (-) 334 | 0.004264 |
| 8 6 6 5 | 1 1 1 2 | 17 15 | (-) 339 | -0.005418 |
| 5 6 7 5 | 3 1 1 2 | 20 15 | (-) 342 | -0.003770 |
| 5 6 7 5 | 6 1 1 2 | 23 15 | (-) 345 | 0.003770 |
| 3 5 1 6 | 1 2 2 1 | 3 18 | (+) 394 | -0.004751 |
| 3 5 1 6 | 1 2 3 1 | 5 18 | (+) 396 | 0.006646 |
| 3 5 1 6 | 1 3 3 1 | 5 19 | (+) 419 | -0.008536 |
| 7 5 5 6 | 1 1 2 1 | 15 17 | (-) 383 | 0.003770 |
| 7 5 5 6 | 1 2 2 1 | 15 18 | (-) 406 | -0.005418 |
| 7 5 5 6 | 1 5 2 1 | 15 21 | (-) 475 | 0.003770 |
| 8 5 6 6 | 1 2 1 1 | 17 18 | (-) 408 | -0.009366 |
| 8 5 6 6 | 1 3 1 1 | 17 19 | (-) 431 | 0.005451 |
| 8 5 6 6 | 1 4 1 1 | 17 20 | (+) 454 | -0.005134 |
| 8 5 6 6 | 1 4 1 1 | 17 20 | (-) 454 | 0.003573 |
| 5 5 7 6 | 1 2 1 1 | 18 18 | (-) 409 | 0.005451 |
| 5 5 7 6 | 2 2 1 1 | 19 18 | (-) 410 | 0.003573 |
| 3 1 2 1 | 2 4 1 3 | 5 14 | (+) 703 | 0.005042 |
| 2 1 3 1 | 2 1 1 3 | 7 11 | (+) 666 | 0.005326 |
| 8 1 5 1 | 1 1 2 3 | 9 11 | (+) 668 | -0.007846 |
| 4 2 1 2 | 1 2 1 1 | 1 17 | (+) 738 | -0.005326 |
| 6 2 7 2 | 1 1 1 1 | 12 16 | (+) 736 | 0.007846 |
| 8 3 5 3 | 1 2 1 1 | 8 19 | (+) 771 | -0.005042 |
| 4 5 1 5 | 1 1 1 2 | 1 26 | (+) 855 | -0.003743 |
| 4 5 1 5 | 1 1 1 2 | 1 26 | (-) 855 | 0.004776 |
| 4 5 1 5 | 1 1 2 2 | 2 26 | (-) 856 | -0.004887 |
| 4 5 1 5 | 1 2 3 2 | 3 27 | (-) 870 | -0.004825 |
| 2 5 3 5 | 1 1 1 2 | 6 26 | (+) 860 | -0.003144 |
| 2 5 3 5 | 1 1 1 2 | 6 26 | (-) 860 | -0.008018 |
| 2 5 3 5 | 2 1 1 2 | 7 26 | (+) 861 | 0.006062 |
| 2 5 3 5 | 1 6 1 2 | 6 31 | (+) 925 | 0.003743 |
| 2 5 3 5 | 1 6 1 2 | 6 31 | (-) 925 | -0.004776 |
| 2 5 3 5 | 2 6 1 2 | 7 31 | (-) 926 | 0.004887 |
| 8 5 5 5 | 1 1 1 2 | 8 26 | (+) 862 | 0.010027 |
| 8 5 5 5 | 1 1 1 2 | 8 26 | (-) 862 | -0.005970 |
| 8 5 5 5 | 1 2 2 2 | 9 27 | (-) 876 | -0.010961 |
| 7 5 6 5 | 2 2 1 2 | 11 27 | (-) 878 | -0.006803 |
| 7 5 6 5 | 2 6 1 2 | 11 31 | (+) 930 | -0.010027 |
| 7 5 6 5 | 2 6 1 2 | 11 31 | (-) 930 | 0.005970 |
| 6 5 7 5 | 2 6 1 2 | 13 31 | (+) 932 | 0.003144 |
| 6 5 7 5 | 2 6 1 2 | 13 31 | (-) 932 | 0.008018 |
| 4 6 1 6 | 1 1 1 1 | 1 32 | (+) 933 | -0.006062 |
| 4 6 1 6 | 1 2 1 1 | 1 33 | (-) 946 | 0.006803 |
| 4 6 1 6 | 1 2 3 1 | 3 33 | (-) 948 | 0.010961 |
| 8 6 5 6 | 1 1 1 1 | 8 32 | (-) 940 | 0.004825 |
| 8 6 2 1 | 1 1 1 2 | 7 3 | (-) 1037 | -0.003138 |
| 7 5 1 2 | 1 2 2 1 | 3 8 | (-) 1148 | -0.003139 |
| 8 5 1 1 | 1 6 1 2 | 1 12 | (-) 1657 | 0.005043 |
| 8 5 1 1 | 1 5 1 3 | 1 17 | (-) 1722 | 0.006612 |
| 7 5 2 1 | 1 4 1 2 | 4 10 | (+) 1634 | -0.008735 |
| 7 5 2 1 | 1 4 1 2 | 4 10 | (-) 1634 | 0.007589 |
| 7 5 2 1 | 2 4 1 2 | 5 10 | (+) 1635 | 0.011574 |
| 7 5 2 1 | 2 4 1 2 | 5 10 | (-) 1635 | -0.012172 |
| 7 5 2 1 | 2 3 1 3 | 5 15 | (+) 1700 | -0.005018 |
| 7 5 2 1 | 2 3 1 3 | 5 15 | (-) 1700 | 0.007790 |
| 7 5 2 1 | 1 4 1 3 | 4 16 | (-) 1712 | 0.005742 |
| 7 5 2 1 | 2 5 1 3 | 5 17 | (-) 1726 | 0.008758 |
| 6 5 3 1 | 2 5 1 2 | 7 11 | (-) 1650 | -0.006612 |
| 6 5 3 1 | 1 3 1 3 | 6 15 | (+) 1701 | 0.003503 |
| 6 5 3 1 | 1 3 1 3 | 6 15 | (-) 1701 | -0.004721 |
| 6 5 3 1 | 2 3 1 3 | 7 15 | (-) 1702 | -0.003318 |
| 6 5 3 1 | 1 4 1 3 | 6 16 | (-) 1714 | 0.008719 |
| 6 5 3 1 | 1 5 1 3 | 6 17 | (-) 1727 | -0.005043 |
| 6 5 3 1 | 2 5 1 3 | 7 17 | (-) 1728 | 0.011679 |
| 4 5 5 1 | 1 5 1 3 | 8 17 | (-) 1729 | -0.006274 |
| 3 5 6 1 | 2 3 1 2 | 11 9 | (+) 1628 | 0.005018 |
| 3 5 6 1 | 2 3 1 2 | 11 9 | (-) 1628 | -0.007790 |
| 3 5 6 1 | 1 4 1 2 | 10 10 | (-) 1640 | -0.008719 |
| 3 5 6 1 | 2 5 1 2 | 11 11 | (-) 1654 | -0.011679 |
| 3 5 6 1 | 2 3 1 3 | 11 15 | (+) 1706 | 0.008735 |
| 3 5 6 1 | 2 3 1 3 | 11 15 | (-) 1706 | -0.007589 |
| 2 5 7 1 | 1 3 1 2 | 12 9 | (+) 1629 | -0.003503 |
| 2 5 7 1 | 1 3 1 2 | 12 9 | (-) 1629 | 0.004721 |
| 2 5 7 1 | 2 3 1 2 | 13 9 | (-) 1630 | 0.003318 |
| 2 5 7 1 | 1 4 1 2 | 12 10 | (-) 1642 | -0.005742 |
| 2 5 7 1 | 1 5 1 2 | 12 11 | (-) 1655 | 0.006274 |
| 2 5 7 1 | 2 5 1 2 | 13 11 | (-) 1656 | -0.008758 |
| 2 5 7 1 | 1 3 1 3 | 12 15 | (+) 1707 | -0.011574 |
| 2 5 7 1 | 1 3 1 3 | 12 15 | (-) 1707 | 0.012172 |
| 8 1 1 5 | 1 1 2 2 | 2 28 | (+) 1866 | -0.003651 |
| 8 1 1 5 | 1 1 2 2 | 2 28 | (-) 1866 | 0.003768 |
| 8 1 1 5 | 1 5 1 2 | 1 32 | (-) 1917 | 0.003423 |
| 6 1 3 5 | 1 4 1 1 | 6 26 | (-) 1844 | 0.005187 |
| 6 1 3 5 | 2 4 1 1 | 7 26 | (-) 1845 | -0.003423 |
| 6 1 3 5 | 2 5 1 1 | 7 27 | (-) 1858 | 0.005737 |
| 6 1 3 5 | 1 1 1 2 | 6 28 | (-) 1870 | 0.005330 |
| 6 1 3 5 | 2 1 1 2 | 7 28 | (-) 1871 | -0.003565 |
| 6 1 3 5 | 1 5 1 2 | 6 32 | (-) 1922 | 0.007847 |
| 6 1 3 5 | 2 5 1 2 | 7 32 | (-) 1923 | -0.008549 |
| 4 1 5 5 | 1 1 1 2 | 8 28 | (-) 1872 | 0.008068 |
| 4 1 5 5 | 1 1 2 2 | 9 28 | (+) 1873 | 0.003741 |
| 4 1 5 5 | 1 1 2 2 | 9 28 | (-) 1873 | -0.004706 |
| 2 1 7 5 | 1 4 1 1 | 12 26 | (-) 1850 | -0.007847 |
| 2 1 7 5 | 2 4 1 1 | 13 26 | (-) 1851 | 0.008548 |
| 2 1 7 5 | 2 4 1 2 | 13 31 | (-) 1916 | -0.005187 |
| 2 1 7 5 | 1 5 1 2 | 12 32 | (-) 1928 | -0.005737 |
| 8 2 1 6 | 1 2 1 1 | 1 34 | (-) 1943 | 0.004706 |
| 8 2 1 6 | 1 2 2 1 | 2 34 | (-) 1944 | -0.005330 |
| 8 2 1 6 | 1 2 3 1 | 3 34 | (-) 1945 | 0.003565 |
| 4 2 5 6 | 1 1 2 1 | 9 33 | (+) 1938 | 0.003651 |
| 4 2 5 6 | 1 1 2 1 | 9 33 | (-) 1938 | -0.003768 |
| 2 2 7 6 | 2 1 1 1 | 13 33 | (-) 1942 | -0.008068 |
| 3 3 6 7 | 1 2 1 1 | 10 36 | (+) 1978 | 0.003741 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9838
Printed all single excitations greater than 0.199416
Printed all double excitations greater than 0.003055
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 47.4866 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7552 %
Double Excitation Contribution (+/-): 0.4260 % / 0.8187 %
||T1||/||T2|| : 8.9070
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | 0.683523 |
| 3 2 | 1 1 | 4 | | 0.683526 |
+-----------------------------------------------------------------------------+
| 6 1 3 5 | 2 5 1 2 | 7 32 | (-) 1923 | 0.022331 |
| 2 1 7 5 | 2 4 1 1 | 13 26 | (-) 1851 | 0.022329 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9672
Printed all single excitations greater than 0.198751
Printed all double excitations greater than 0.022314
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2523
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 13
Start vector guessed from diagonal
... selected element no. 33
Start vector guessed from diagonal
... selected element no. 35
SYMMETRY CLASS NR. 5
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.1784227729 32.0665148364
2 1.2679366652 34.5023117511
3 1.3793898841 37.5351081110
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -197.513345984668121
@@ 5 2 -197.423832092397078
@@ 5 3 -197.312378873536034
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 32.0665 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8558 %
Double Excitation Contribution : 2.1442 %
||T1||/||T2|| : 6.7555
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 13 | | 0.943806 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 2 3 3 3 | 14 13 | 446 | 0.032981 |
| 5 1 1 1 | 1 4 3 3 | 13 14 | 481 | -0.062890 |
| 3 1 7 1 | 2 2 1 3 | 36 12 | 432 | -0.030428 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9470
Printed all single excitations greater than 0.197844
Printed all double excitations greater than 0.029286
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 34.5023 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3393 %
Double Excitation Contribution : 1.6607 %
||T1||/||T2|| : 7.6952
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 33 | | -0.699155 |
| 3 7 | 1 1 | 35 | | 0.699155 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 3 4 1 3 | 3 14 | 471 | 0.026370 |
| 5 1 1 1 | 5 4 1 3 | 5 14 | 473 | -0.026370 |
| 5 6 1 6 | 2 2 1 1 | 2 33 | 1154 | 0.026038 |
| 6 6 2 6 | 2 1 1 1 | 20 32 | 1136 | 0.038776 |
| 6 7 2 7 | 2 1 1 1 | 20 34 | 1208 | -0.038776 |
| 2 7 6 7 | 2 1 1 1 | 34 34 | 1222 | -0.026038 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9917
Printed all single excitations greater than 0.198332
Printed all double excitations greater than 0.025773
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 37.5351 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7821 %
Double Excitation Contribution : 2.2179 %
||T1||/||T2|| : 6.6398
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 33 | | 0.646489 |
| 3 7 | 1 1 | 35 | | 0.646489 |
| 5 1 | 1 3 | 13 | | -0.255866 |
| 5 1 | 2 3 | 14 | | -0.224128 |
+-----------------------------------------------------------------------------+
| 6 6 2 6 | 2 1 1 1 | 20 32 | 1136 | -0.039790 |
| 7 6 3 6 | 2 1 1 1 | 22 32 | 1138 | -0.032380 |
| 5 7 1 7 | 6 1 3 1 | 18 34 | 1206 | -0.032380 |
| 6 7 2 7 | 2 1 1 1 | 20 34 | 1208 | -0.039790 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9782
Printed all single excitations greater than 0.197770
Printed all double excitations greater than 0.029785
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 5010
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 13
Start vector guessed from diagonal
... selected element no. 33
Start vector guessed from diagonal
... selected element no. 35
SYMMETRY CLASS NR. 5
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.0745592749 29.2402452862
2 1.1685661766 31.7983032070
3 1.2244989420 33.3203111758
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -197.617209482694761
@@ 5 2 -197.523202580984702
@@ 5 3 -197.467269815599991
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 29.2402 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4229 %
Double Excitation Contribution (+/-): 0.1925 % / 0.3846 %
||T1||/||T2|| : 13.1256
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 13 | | 0.967190 |
| 5 1 | 2 3 | 14 | | -0.219983 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 3 3 3 3 | 15 13 | (+) 447 | 0.016720 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9920
Printed all single excitations greater than 0.199422
Printed all double excitations greater than 0.015193
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 31.7983 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5543 %
Double Excitation Contribution (+/-): 0.1585 % / 0.2873 %
||T1||/||T2|| : 14.9446
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 33 | | 0.687374 |
| 3 7 | 1 1 | 35 | | 0.687374 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 4 2 2 2 | 10 7 | (-) 226 | -0.007171 |
| 5 1 1 1 | 6 2 2 2 | 12 7 | (-) 228 | -0.007171 |
| 5 1 1 1 | 3 3 2 2 | 9 8 | (-) 261 | 0.004603 |
| 5 1 1 1 | 5 3 2 2 | 11 8 | (-) 263 | 0.004603 |
| 5 1 1 1 | 2 4 2 2 | 8 9 | (-) 296 | 0.003246 |
| 5 1 1 1 | 4 4 2 2 | 10 9 | (-) 298 | 0.003246 |
| 5 1 1 1 | 4 3 1 3 | 4 13 | (-) 436 | 0.007719 |
| 5 1 1 1 | 6 3 1 3 | 6 13 | (-) 438 | 0.007719 |
| 5 1 1 1 | 3 4 1 3 | 3 14 | (-) 471 | -0.012220 |
| 5 1 1 1 | 5 4 1 3 | 5 14 | (-) 473 | -0.012220 |
| 6 1 2 1 | 2 3 1 3 | 20 13 | (+) 452 | -0.006241 |
| 6 1 2 1 | 2 3 1 3 | 20 13 | (-) 452 | -0.005780 |
| 6 1 2 1 | 1 4 1 3 | 19 14 | (+) 487 | 0.007888 |
| 6 1 2 1 | 1 4 1 3 | 19 14 | (-) 487 | 0.006730 |
| 7 1 3 1 | 2 3 1 3 | 22 13 | (+) 454 | -0.006241 |
| 7 1 3 1 | 2 3 1 3 | 22 13 | (-) 454 | -0.005780 |
| 7 1 3 1 | 1 4 1 3 | 21 14 | (+) 489 | 0.007888 |
| 7 1 3 1 | 1 4 1 3 | 21 14 | (-) 489 | 0.006730 |
| 1 1 5 1 | 4 2 1 2 | 26 7 | (+) 242 | 0.003776 |
| 1 1 5 1 | 4 2 1 2 | 26 7 | (-) 242 | 0.005005 |
| 1 1 5 1 | 1 2 2 2 | 28 7 | (+) 244 | 0.003776 |
| 1 1 5 1 | 1 2 2 2 | 28 7 | (-) 244 | 0.005005 |
| 1 1 5 1 | 3 3 1 2 | 25 8 | (+) 277 | -0.002698 |
| 1 1 5 1 | 3 3 1 2 | 25 8 | (-) 277 | -0.003008 |
| 1 1 5 1 | 5 3 1 2 | 27 8 | (+) 279 | -0.002698 |
| 1 1 5 1 | 5 3 1 2 | 27 8 | (-) 279 | -0.003008 |
| 5 3 1 3 | 2 2 3 1 | 14 19 | (-) 662 | 0.005105 |
| 5 3 1 3 | 4 2 3 1 | 16 19 | (-) 664 | 0.004647 |
| 2 3 6 3 | 2 1 1 1 | 34 18 | (-) 646 | -0.006637 |
| 3 3 7 3 | 2 1 1 1 | 36 18 | (-) 648 | -0.005507 |
| 5 5 1 5 | 6 2 2 1 | 12 21 | (-) 732 | 0.004647 |
| 5 5 1 5 | 2 2 3 1 | 14 21 | (-) 734 | 0.005105 |
| 5 5 1 5 | 4 4 1 2 | 4 29 | (+) 1012 | 0.003129 |
| 5 5 1 5 | 4 4 1 2 | 4 29 | (-) 1012 | 0.004004 |
| 5 5 1 5 | 6 4 1 2 | 6 29 | (+) 1014 | 0.003129 |
| 5 5 1 5 | 6 4 1 2 | 6 29 | (-) 1014 | 0.004004 |
| 1 5 5 5 | 5 1 2 1 | 32 20 | (+) 716 | -0.006442 |
| 1 5 5 5 | 5 1 2 1 | 32 20 | (-) 716 | -0.005507 |
| 1 5 5 5 | 2 3 1 2 | 24 28 | (-) 996 | -0.005726 |
| 1 5 5 5 | 4 3 1 2 | 26 28 | (-) 998 | -0.005726 |
| 2 5 6 5 | 2 1 1 1 | 34 20 | (-) 718 | -0.006637 |
| 5 6 1 6 | 3 1 3 1 | 15 32 | (-) 1131 | -0.003375 |
| 5 6 1 6 | 4 1 3 1 | 16 32 | (-) 1132 | 0.003713 |
| 5 6 1 6 | 2 2 1 1 | 2 33 | (-) 1154 | 0.011208 |
| 6 6 2 6 | 2 1 1 1 | 20 32 | (-) 1136 | -0.003557 |
| 6 6 2 6 | 1 2 1 1 | 19 33 | (+) 1171 | 0.004497 |
| 6 6 2 6 | 1 2 1 1 | 19 33 | (-) 1171 | 0.006154 |
| 7 6 3 6 | 2 1 1 1 | 22 32 | (-) 1138 | -0.003600 |
| 7 6 3 6 | 1 2 1 1 | 21 33 | (-) 1173 | 0.005292 |
| 3 6 7 6 | 2 1 1 1 | 36 32 | (-) 1152 | 0.013145 |
| 3 6 7 6 | 1 2 1 1 | 35 33 | (-) 1187 | -0.003363 |
| 5 7 1 7 | 1 1 1 1 | 1 34 | (+) 1189 | -0.003599 |
| 5 7 1 7 | 1 1 1 1 | 1 34 | (-) 1189 | -0.003143 |
| 5 7 1 7 | 1 1 3 1 | 13 34 | (-) 1201 | -0.003375 |
| 5 7 1 7 | 2 1 3 1 | 14 34 | (-) 1202 | 0.003713 |
| 5 7 1 7 | 6 1 3 1 | 18 34 | (+) 1206 | -0.012509 |
| 5 7 1 7 | 6 1 3 1 | 18 34 | (-) 1206 | -0.003600 |
| 5 7 1 7 | 5 2 3 1 | 17 35 | (+) 1241 | 0.004670 |
| 5 7 1 7 | 5 2 3 1 | 17 35 | (-) 1241 | 0.005292 |
| 6 7 2 7 | 2 1 1 1 | 20 34 | (-) 1208 | -0.003557 |
| 6 7 2 7 | 1 2 1 1 | 19 35 | (+) 1243 | 0.004497 |
| 6 7 2 7 | 1 2 1 1 | 19 35 | (-) 1243 | 0.006154 |
| 2 7 6 7 | 2 1 1 1 | 34 34 | (-) 1222 | 0.011208 |
| 2 7 6 7 | 1 2 1 1 | 33 35 | (-) 1257 | -0.003143 |
| 3 7 7 7 | 2 1 1 1 | 36 34 | (-) 1224 | 0.013145 |
| 3 7 7 7 | 1 2 1 1 | 35 35 | (-) 1259 | -0.003363 |
| 6 1 1 2 | 1 1 2 1 | 3 7 | (+) 1401 | 0.005222 |
| 6 1 1 2 | 1 1 2 1 | 3 7 | (-) 1401 | -0.002736 |
| 6 1 1 2 | 1 1 3 1 | 5 7 | (+) 1403 | -0.007991 |
| 6 1 1 2 | 1 2 2 1 | 3 8 | (+) 1424 | -0.003461 |
| 6 1 1 2 | 1 2 3 1 | 5 8 | (+) 1426 | 0.010726 |
| 6 6 1 5 | 2 2 3 2 | 6 16 | (-) 1611 | -0.004617 |
| 5 6 2 5 | 2 2 1 2 | 8 16 | (+) 1613 | 0.006221 |
| 5 6 2 5 | 3 2 1 2 | 9 16 | (-) 1614 | 0.003937 |
| 5 6 2 5 | 6 2 1 2 | 12 16 | (-) 1617 | -0.003937 |
| 2 6 5 5 | 2 2 2 2 | 17 16 | (-) 1622 | 0.005232 |
| 1 6 6 5 | 1 2 1 2 | 18 16 | (+) 1623 | 0.003696 |
| 1 6 6 5 | 3 2 1 2 | 20 16 | (-) 1625 | 0.004581 |
| 4 6 7 5 | 1 2 1 2 | 23 16 | (-) 1628 | -0.004581 |
| 6 5 1 6 | 1 1 3 1 | 5 17 | (-) 1633 | 0.002762 |
| 6 5 1 6 | 1 4 2 1 | 3 20 | (-) 1700 | -0.003047 |
| 6 8 1 7 | 1 1 2 1 | 3 23 | (-) 1769 | 0.003047 |
| 7 1 1 3 | 1 1 2 1 | 3 8 | (+) 1953 | 0.005222 |
| 7 1 1 3 | 1 1 2 1 | 3 8 | (-) 1953 | -0.002736 |
| 7 1 1 3 | 1 1 3 1 | 5 8 | (+) 1955 | -0.007991 |
| 7 1 1 3 | 1 2 2 1 | 3 9 | (+) 1976 | -0.003461 |
| 7 1 1 3 | 1 2 3 1 | 5 9 | (+) 1978 | 0.010726 |
| 7 7 1 5 | 2 2 3 2 | 6 16 | (-) 2140 | -0.004617 |
| 8 7 2 5 | 1 2 1 2 | 7 16 | (-) 2141 | -0.003937 |
| 5 7 3 5 | 2 2 1 2 | 9 16 | (+) 2143 | 0.006221 |
| 5 7 3 5 | 3 2 1 2 | 10 16 | (-) 2144 | -0.003937 |
| 3 7 5 5 | 2 2 2 2 | 17 16 | (-) 2151 | -0.004581 |
| 4 7 6 5 | 1 2 1 2 | 18 16 | (-) 2152 | 0.005232 |
| 1 7 7 5 | 1 2 1 2 | 19 16 | (+) 2153 | 0.003696 |
| 1 7 7 5 | 3 2 1 2 | 21 16 | (-) 2155 | -0.004581 |
| 7 8 1 6 | 1 1 3 1 | 5 17 | (-) 2162 | 0.002762 |
| 7 5 1 7 | 1 1 2 1 | 3 18 | (-) 2183 | 0.003047 |
| 7 5 1 7 | 1 4 2 1 | 3 21 | (-) 2252 | 0.003047 |
| 7 2 2 3 | 1 1 1 1 | 4 6 | (+) 2387 | 0.006442 |
| 6 7 3 6 | 1 1 1 1 | 6 10 | (+) 2441 | 0.012509 |
| 6 7 3 6 | 2 1 1 1 | 7 10 | (+) 2442 | -0.004670 |
| 2 7 7 6 | 1 2 1 1 | 12 11 | (+) 2460 | 0.003599 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9740
Printed all single excitations greater than 0.199554
Printed all double excitations greater than 0.002671
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 33.3203 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4540 %
Double Excitation Contribution (+/-): 0.1839 % / 0.3622 %
||T1||/||T2|| : 13.4961
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 33 | | -0.699649 |
| 3 7 | 1 1 | 35 | | 0.699649 |
+-----------------------------------------------------------------------------+
| 7 6 3 6 | 2 1 1 1 | 22 32 | (-) 1138 | -0.015109 |
| 5 7 1 7 | 6 1 3 1 | 18 34 | (-) 1206 | 0.015109 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9897
Printed all single excitations greater than 0.199453
Printed all double excitations greater than 0.014779
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2254
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 7
Start vector guessed from diagonal
... selected element no. 18
Start vector guessed from diagonal
... selected element no. 19
SYMMETRY CLASS NR. 6
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.1779080178 32.0525076361
2 1.2754977059 34.7080581342
3 1.4434074774 39.2771154387
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -197.513860739824167
@@ 6 2 -197.416271051713409
@@ 6 3 -197.248361280227527
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 32.0525 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1481 %
Double Excitation Contribution : 2.8519 %
||T1||/||T2|| : 5.8365
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 | | 0.951458 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 5 1 2 3 | 11 5 | 155 | -0.049580 |
| 1 1 5 2 | 1 3 2 1 | 28 9 | 316 | -0.054056 |
| 2 5 6 6 | 1 5 1 1 | 33 21 | 753 | -0.055727 |
| 5 8 1 7 | 1 1 2 1 | 7 23 | 799 | -0.046064 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9570
Printed all single excitations greater than 0.197128
Printed all double excitations greater than 0.033775
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 34.7081 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1606 %
Double Excitation Contribution : 1.8394 %
||T1||/||T2|| : 7.3052
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 18 | | 0.964376 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 5 3 1 1 | 5 9 | 293 | 0.029316 |
| 5 1 1 2 | 6 3 3 1 | 18 9 | 306 | -0.036024 |
| 1 5 5 6 | 1 5 1 1 | 23 21 | 743 | -0.038590 |
| 6 5 1 5 | 2 3 3 2 | 6 28 | 1455 | -0.033600 |
| 8 5 3 5 | 1 2 1 2 | 13 27 | 1439 | -0.027579 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9672
Printed all single excitations greater than 0.198152
Printed all double excitations greater than 0.027125
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 39.2771 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9475 %
Double Excitation Contribution : 2.0525 %
||T1||/||T2|| : 6.9080
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 2 1 | 19 | | 0.971892 |
+-----------------------------------------------------------------------------+
| 6 1 2 2 | 1 3 1 1 | 19 9 | 307 | -0.034350 |
| 1 5 5 6 | 2 5 1 1 | 24 21 | 744 | -0.037614 |
| 1 5 6 5 | 1 4 1 2 | 18 29 | 1490 | -0.031528 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9737
Printed all single excitations greater than 0.197937
Printed all double excitations greater than 0.028653
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 4485
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 7
Start vector guessed from diagonal
... selected element no. 18
Start vector guessed from diagonal
... selected element no. 19
SYMMETRY CLASS NR. 6
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.1174864055 30.4083519282
2 1.2644182610 34.4065711011
3 1.3933564462 37.9151575993
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -197.574282352159912
@@ 6 2 -197.427350496654299
@@ 6 3 -197.298412311401734
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 30.4084 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1699 %
Double Excitation Contribution (+/-): 0.2379 % / 0.5922 %
||T1||/||T2|| : 10.9299
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 | | 0.960651 |
| 5 2 | 2 1 | 8 | | -0.219829 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 6 3 1 1 | 6 9 | (+) 294 | 0.019429 |
| 1 1 5 2 | 1 3 2 1 | 28 9 | (-) 316 | -0.026277 |
| 3 4 7 3 | 1 1 1 1 | 35 12 | (-) 431 | -0.019726 |
| 2 5 6 6 | 1 5 1 1 | 33 21 | (-) 753 | -0.025625 |
| 5 8 1 7 | 1 1 2 1 | 7 23 | (-) 799 | -0.021845 |
| 7 5 2 7 | 1 1 1 1 | 4 18 | (+) 2157 | 0.019831 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9870
Printed all single excitations greater than 0.199168
Printed all double excitations greater than 0.018222
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 34.4066 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3969 %
Double Excitation Contribution (+/-): 0.1928 % / 0.4103 %
||T1||/||T2|| : 12.8374
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 18 | | 0.982565 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 6 3 3 1 | 18 9 | (-) 306 | -0.017794 |
| 6 1 1 1 | 1 2 2 3 | 3 12 | (+) 1084 | 0.018228 |
| 6 5 1 5 | 2 3 3 2 | 6 28 | (-) 1455 | 0.016105 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9830
Printed all single excitations greater than 0.199396
Printed all double excitations greater than 0.015532
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 37.9152 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3417 %
Double Excitation Contribution (+/-): 0.2243 % / 0.4340 %
||T1||/||T2|| : 12.2842
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 2 1 | 19 | | 0.968465 |
+-----------------------------------------------------------------------------+
| 6 1 1 1 | 2 2 2 3 | 4 12 | (+) 1085 | 0.016473 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9686
Printed all single excitations greater than 0.199341
Printed all double excitations greater than 0.016227
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2254
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 8
Start vector guessed from diagonal
... selected element no. 19
Start vector guessed from diagonal
... selected element no. 20
SYMMETRY CLASS NR. 7
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.1779080178 32.0525076361
2 1.2754977059 34.7080581342
3 1.4434074774 39.2771154387
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -197.513860739824167
@@ 7 2 -197.416271051713409
@@ 7 3 -197.248361280227527
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 32.0525 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1481 %
Double Excitation Contribution : 2.8519 %
||T1||/||T2|| : 5.8365
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 | | 0.951458 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 6 1 2 3 | 12 5 | 156 | -0.049580 |
| 1 1 5 3 | 2 2 2 1 | 29 9 | 317 | -0.054056 |
| 5 5 1 7 | 2 6 2 1 | 8 23 | 800 | -0.055727 |
| 2 5 6 7 | 2 4 1 1 | 34 21 | 754 | -0.046064 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9570
Printed all single excitations greater than 0.197128
Printed all double excitations greater than 0.033775
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 34.7081 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1606 %
Double Excitation Contribution : 1.8394 %
||T1||/||T2|| : 7.3052
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 19 | | 0.964376 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 2 1 1 | 6 9 | 294 | 0.029316 |
| 6 1 2 3 | 1 2 1 1 | 19 9 | 307 | -0.036024 |
| 2 5 6 7 | 2 5 1 1 | 34 22 | 790 | -0.038590 |
| 7 5 1 5 | 2 4 2 2 | 4 29 | 1775 | -0.027579 |
| 1 5 7 5 | 2 4 1 2 | 20 29 | 1791 | -0.033600 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9672
Printed all single excitations greater than 0.198152
Printed all double excitations greater than 0.027125
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 39.2771 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9475 %
Double Excitation Contribution : 2.0525 %
||T1||/||T2|| : 6.9080
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 2 1 | 20 | | 0.971892 |
+-----------------------------------------------------------------------------+
| 6 1 2 3 | 2 2 1 1 | 20 9 | 308 | -0.034350 |
| 3 5 7 7 | 1 5 1 1 | 35 22 | 791 | -0.037614 |
| 5 5 3 5 | 2 6 1 2 | 9 31 | 1826 | -0.031528 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9737
Printed all single excitations greater than 0.197937
Printed all double excitations greater than 0.028653
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 4485
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 8
Start vector guessed from diagonal
... selected element no. 19
Start vector guessed from diagonal
... selected element no. 20
SYMMETRY CLASS NR. 7
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.1174864055 30.4083519282
2 1.2644182610 34.4065711011
3 1.3933564462 37.9151575993
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -197.574282352159912
@@ 7 2 -197.427350496654327
@@ 7 3 -197.298412311401734
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 30.4084 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1699 %
Double Excitation Contribution (+/-): 0.2379 % / 0.5922 %
||T1||/||T2|| : 10.9299
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 | | 0.960651 |
| 5 3 | 2 1 | 9 | | -0.219829 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 1 2 2 1 | 7 9 | (+) 295 | 0.019429 |
| 1 1 5 3 | 2 2 2 1 | 29 9 | (-) 317 | -0.026277 |
| 5 7 1 5 | 4 2 2 1 | 10 14 | (-) 478 | -0.019726 |
| 5 5 1 7 | 2 6 2 1 | 8 23 | (-) 800 | -0.025625 |
| 2 5 6 7 | 2 4 1 1 | 34 21 | (+) 754 | -0.019831 |
| 2 5 6 7 | 2 4 1 1 | 34 21 | (-) 754 | -0.021845 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9870
Printed all single excitations greater than 0.199168
Printed all double excitations greater than 0.018222
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 34.4066 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3969 %
Double Excitation Contribution (+/-): 0.1928 % / 0.4103 %
||T1||/||T2|| : 12.8374
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 19 | | 0.982565 |
+-----------------------------------------------------------------------------+
| 6 1 2 3 | 1 2 1 1 | 19 9 | (-) 307 | -0.017794 |
| 3 1 5 1 | 2 3 1 3 | 15 13 | (+) 1418 | 0.018228 |
| 1 5 7 5 | 2 4 1 2 | 20 29 | (-) 1791 | 0.016105 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9830
Printed all single excitations greater than 0.199396
Printed all double excitations greater than 0.015532
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 37.9152 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3417 %
Double Excitation Contribution (+/-): 0.2243 % / 0.4340 %
||T1||/||T2|| : 12.2842
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 2 1 | 20 | | 0.968465 |
+-----------------------------------------------------------------------------+
| 3 1 5 1 | 1 3 2 3 | 16 13 | (+) 1419 | 0.016473 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9686
Printed all single excitations greater than 0.199341
Printed all double excitations greater than 0.016227
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1994
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 12
Start vector guessed from diagonal
... selected element no. 10
Start vector guessed from diagonal
... selected element no. 4
SYMMETRY CLASS NR. 8
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.2632665643 34.3752318403
2 1.2679366866 34.5023123343
3 1.9549264525 53.1962548003
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -197.428502193333173
@@ 8 2 -197.423832070967364
@@ 8 3 -196.736842305147604
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 34.3752 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4012 %
Double Excitation Contribution : 1.5988 %
||T1||/||T2|| : 7.8453
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 12 | | 0.698706 |
| 3 6 | 1 1 | 10 | | -0.698705 |
+-----------------------------------------------------------------------------+
| 1 3 5 2 | 2 2 2 1 | 29 5 | 173 | 0.026100 |
| 1 3 5 2 | 4 2 2 1 | 31 5 | 175 | -0.026099 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9888
Printed all single excitations greater than 0.198395
Printed all double excitations greater than 0.025288
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 34.5023 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3393 %
Double Excitation Contribution : 1.6607 %
||T1||/||T2|| : 7.6952
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 12 | | 0.699164 |
| 3 6 | 1 1 | 10 | | 0.699145 |
+-----------------------------------------------------------------------------+
| 1 3 5 2 | 2 2 2 1 | 29 5 | 173 | -0.026369 |
| 1 3 5 2 | 4 2 2 1 | 31 5 | 175 | -0.026370 |
| 5 6 1 7 | 4 2 3 1 | 16 13 | 448 | -0.025821 |
| 1 6 5 7 | 2 1 1 1 | 24 12 | 420 | -0.025820 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9901
Printed all single excitations greater than 0.198332
Printed all double excitations greater than 0.025773
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 53.1963 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8551 %
Double Excitation Contribution : 3.1449 %
||T1||/||T2|| : 5.5496
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 | | -0.693968 |
| 7 2 | 1 1 | 4 | | 0.694780 |
+-----------------------------------------------------------------------------+
| 3 3 7 2 | 1 2 1 1 | 35 5 | 179 | -0.041547 |
| 5 2 1 3 | 1 1 1 1 | 1 6 | 181 | 0.041502 |
| 7 6 3 7 | 2 2 1 1 | 22 13 | 454 | 0.040665 |
| 1 6 5 7 | 3 1 2 1 | 30 12 | 426 | -0.040714 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9854
Printed all single excitations greater than 0.196830
Printed all double excitations greater than 0.035468
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3975
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 12
Start vector guessed from diagonal
... selected element no. 10
Start vector guessed from diagonal
... selected element no. 4
SYMMETRY CLASS NR. 8
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.2244989936 33.3203125797
2 1.2641673383 34.3997431483
3 1.9308873387 52.5421172399
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -197.467269764009814
@@ 8 2 -197.427601419310975
@@ 8 3 -196.760881418899970
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 33.3203 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4540 %
Double Excitation Contribution (+/-): 0.1839 % / 0.3621 %
||T1||/||T2|| : 13.4962
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 12 | | 0.699648 |
| 3 6 | 1 1 | 10 | | 0.699649 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 4 1 2 3 | 10 3 | (-) 82 | -0.008065 |
| 5 4 1 1 | 6 1 2 3 | 12 3 | (-) 84 | -0.008065 |
| 5 4 1 1 | 4 1 3 3 | 16 3 | (+) 88 | 0.004666 |
| 5 4 1 1 | 4 1 3 3 | 16 3 | (-) 88 | 0.005164 |
| 5 4 1 1 | 6 1 3 3 | 18 3 | (+) 90 | 0.004666 |
| 5 4 1 1 | 6 1 3 3 | 18 3 | (-) 90 | 0.005164 |
| 1 4 5 1 | 1 1 1 3 | 23 3 | (-) 95 | 0.004911 |
| 1 4 5 1 | 3 1 1 3 | 25 3 | (-) 97 | 0.004911 |
| 1 4 5 1 | 2 1 2 3 | 29 3 | (+) 101 | -0.003050 |
| 1 4 5 1 | 2 1 2 3 | 29 3 | (-) 101 | -0.003430 |
| 1 4 5 1 | 4 1 2 3 | 31 3 | (+) 103 | -0.003050 |
| 1 4 5 1 | 4 1 2 3 | 31 3 | (-) 103 | -0.003430 |
| 3 4 7 1 | 2 1 1 3 | 36 3 | (-) 108 | 0.003445 |
| 5 3 1 2 | 2 1 1 1 | 2 4 | (-) 110 | 0.003445 |
| 5 3 1 2 | 4 2 3 1 | 16 5 | (-) 160 | 0.007899 |
| 5 3 1 2 | 6 2 3 1 | 18 5 | (-) 162 | 0.007899 |
| 7 3 3 2 | 2 2 1 1 | 22 5 | (+) 166 | -0.006517 |
| 7 3 3 2 | 2 2 1 1 | 22 5 | (-) 166 | -0.007183 |
| 1 3 5 2 | 2 2 1 1 | 24 5 | (+) 168 | -0.006517 |
| 1 3 5 2 | 2 2 1 1 | 24 5 | (-) 168 | -0.007183 |
| 1 3 5 2 | 2 2 2 1 | 29 5 | (-) 173 | -0.012580 |
| 1 3 5 2 | 4 2 2 1 | 31 5 | (-) 175 | -0.012580 |
| 3 3 7 2 | 1 2 1 1 | 35 5 | (+) 179 | 0.008330 |
| 3 3 7 2 | 1 2 1 1 | 35 5 | (-) 179 | 0.008354 |
| 5 2 1 3 | 1 1 1 1 | 1 6 | (+) 181 | 0.008330 |
| 5 2 1 3 | 1 1 1 1 | 1 6 | (-) 181 | 0.008354 |
| 7 2 3 3 | 2 2 1 1 | 22 7 | (-) 238 | -0.008114 |
| 1 2 5 3 | 2 2 1 1 | 24 7 | (-) 240 | -0.006658 |
| 1 2 5 3 | 1 2 2 1 | 28 7 | (+) 244 | 0.004651 |
| 1 2 5 3 | 1 2 2 1 | 28 7 | (-) 244 | 0.003998 |
| 1 2 5 3 | 3 2 2 1 | 30 7 | (-) 246 | 0.004686 |
| 5 8 1 5 | 6 1 2 1 | 12 8 | (+) 264 | -0.005494 |
| 5 8 1 5 | 6 1 2 1 | 12 8 | (-) 264 | -0.006658 |
| 5 8 1 5 | 2 1 3 1 | 14 8 | (-) 266 | -0.008114 |
| 5 8 1 5 | 6 1 3 1 | 18 8 | (-) 270 | 0.004686 |
| 6 8 2 5 | 2 1 1 1 | 20 8 | (-) 272 | 0.003998 |
| 5 7 1 6 | 2 2 2 1 | 8 11 | (-) 368 | -0.006821 |
| 5 7 1 6 | 4 2 2 1 | 10 11 | (-) 370 | -0.006821 |
| 5 7 1 6 | 2 2 3 1 | 14 11 | (+) 374 | 0.004034 |
| 5 7 1 6 | 2 2 3 1 | 14 11 | (-) 374 | 0.003810 |
| 5 7 1 6 | 4 2 3 1 | 16 11 | (+) 376 | 0.004034 |
| 5 7 1 6 | 4 2 3 1 | 16 11 | (-) 376 | 0.003810 |
| 5 6 1 7 | 1 2 1 1 | 1 13 | (-) 433 | 0.006427 |
| 5 6 1 7 | 3 2 1 1 | 3 13 | (+) 435 | 0.005183 |
| 5 6 1 7 | 3 2 1 1 | 3 13 | (-) 435 | 0.005426 |
| 5 6 1 7 | 1 2 2 1 | 7 13 | (-) 439 | -0.003716 |
| 5 6 1 7 | 3 2 2 1 | 9 13 | (+) 441 | -0.003807 |
| 5 6 1 7 | 3 2 2 1 | 9 13 | (-) 441 | -0.004459 |
| 5 6 1 7 | 2 2 3 1 | 14 13 | (-) 446 | -0.008585 |
| 5 6 1 7 | 4 2 3 1 | 16 13 | (+) 448 | -0.004405 |
| 5 6 1 7 | 4 2 3 1 | 16 13 | (-) 448 | -0.010572 |
| 6 6 2 7 | 2 2 1 1 | 20 13 | (-) 452 | 0.007726 |
| 7 6 3 7 | 2 2 1 1 | 22 13 | (-) 454 | 0.006683 |
| 1 6 5 7 | 2 1 1 1 | 24 12 | (-) 420 | -0.010572 |
| 1 6 5 7 | 4 1 1 1 | 26 12 | (-) 422 | -0.008585 |
| 1 6 5 7 | 3 1 2 1 | 30 12 | (-) 426 | 0.006683 |
| 1 6 5 7 | 5 1 2 1 | 32 12 | (+) 428 | 0.011561 |
| 1 6 5 7 | 5 1 2 1 | 32 12 | (-) 428 | 0.007726 |
| 1 6 5 7 | 5 2 1 1 | 27 13 | (+) 459 | 0.005183 |
| 1 6 5 7 | 5 2 1 1 | 27 13 | (-) 459 | 0.005426 |
| 1 6 5 7 | 2 2 2 1 | 29 13 | (+) 461 | 0.005226 |
| 1 6 5 7 | 2 2 2 1 | 29 13 | (-) 461 | 0.006427 |
| 2 6 6 7 | 1 2 1 1 | 33 13 | (-) 465 | -0.004459 |
| 3 6 7 7 | 1 2 1 1 | 35 13 | (-) 467 | -0.003716 |
| 6 4 1 2 | 1 1 2 1 | 3 7 | (+) 609 | 0.005271 |
| 6 4 1 2 | 1 1 2 1 | 3 7 | (-) 609 | -0.003081 |
| 6 4 1 2 | 1 1 3 1 | 5 7 | (+) 611 | -0.009039 |
| 6 1 1 3 | 1 1 2 1 | 3 8 | (+) 632 | -0.003686 |
| 6 1 1 3 | 1 1 3 1 | 5 8 | (+) 634 | 0.011983 |
| 6 7 1 5 | 2 2 3 2 | 6 16 | (-) 819 | -0.005029 |
| 5 7 2 5 | 1 2 1 2 | 7 16 | (-) 820 | -0.004435 |
| 5 7 2 5 | 3 2 1 2 | 9 16 | (+) 822 | 0.006386 |
| 5 7 2 5 | 4 2 1 2 | 10 16 | (-) 823 | -0.004294 |
| 2 7 5 5 | 2 2 2 2 | 17 16 | (+) 830 | 0.002978 |
| 2 7 5 5 | 2 2 2 2 | 17 16 | (-) 830 | -0.005107 |
| 1 7 6 5 | 1 2 1 2 | 18 16 | (-) 831 | 0.005974 |
| 1 7 6 5 | 2 2 1 2 | 19 16 | (+) 832 | 0.003671 |
| 1 7 6 5 | 4 2 1 2 | 21 16 | (-) 834 | -0.003801 |
| 6 5 1 7 | 2 2 3 1 | 6 19 | (-) 888 | 0.003474 |
| 6 5 1 7 | 1 6 2 1 | 3 23 | (-) 977 | 0.003226 |
| 5 5 2 7 | 1 2 1 1 | 7 19 | (-) 889 | 0.003351 |
| 5 5 2 7 | 2 2 1 1 | 8 19 | (-) 890 | 0.003133 |
| 5 5 2 7 | 4 2 1 1 | 10 19 | (-) 892 | 0.003500 |
| 1 5 6 7 | 1 2 1 1 | 18 19 | (-) 900 | -0.003151 |
| 1 5 6 7 | 4 2 1 1 | 21 19 | (+) 903 | -0.005156 |
| 1 5 6 7 | 4 2 1 1 | 21 19 | (-) 903 | 0.003944 |
| 7 1 1 2 | 1 2 2 1 | 3 8 | (+) 1161 | 0.005271 |
| 7 1 1 2 | 1 2 2 1 | 3 8 | (-) 1161 | -0.003081 |
| 7 1 1 2 | 1 2 3 1 | 5 8 | (+) 1163 | -0.009039 |
| 7 1 1 2 | 1 3 2 1 | 3 9 | (+) 1184 | -0.003686 |
| 7 1 1 2 | 1 3 3 1 | 5 9 | (+) 1186 | 0.011983 |
| 7 6 1 5 | 2 2 3 2 | 6 16 | (-) 1348 | -0.005029 |
| 5 6 3 5 | 1 2 1 2 | 8 16 | (+) 1350 | 0.006386 |
| 5 6 3 5 | 2 2 1 2 | 9 16 | (-) 1351 | 0.004294 |
| 5 6 3 5 | 5 2 1 2 | 12 16 | (-) 1354 | -0.004435 |
| 3 6 5 5 | 2 2 2 2 | 17 16 | (-) 1359 | 0.005974 |
| 4 6 6 5 | 1 2 1 2 | 18 16 | (+) 1360 | 0.003671 |
| 1 6 7 5 | 2 2 1 2 | 20 16 | (-) 1362 | 0.003801 |
| 1 6 7 5 | 5 2 1 2 | 23 16 | (+) 1365 | 0.002978 |
| 1 6 7 5 | 5 2 1 2 | 23 16 | (-) 1365 | -0.005107 |
| 7 5 1 6 | 1 2 2 1 | 3 18 | (-) 1391 | 0.003226 |
| 7 5 1 6 | 2 4 3 1 | 6 20 | (-) 1440 | 0.003474 |
| 8 5 2 6 | 1 4 1 1 | 7 20 | (-) 1441 | 0.003133 |
| 5 5 3 6 | 2 4 1 1 | 9 20 | (-) 1443 | -0.003500 |
| 5 5 3 6 | 5 4 1 1 | 12 20 | (-) 1446 | 0.003351 |
| 3 5 5 6 | 2 4 2 1 | 17 20 | (-) 1451 | -0.003151 |
| 1 5 7 6 | 2 4 1 1 | 20 20 | (-) 1454 | -0.003944 |
| 4 1 5 1 | 1 5 2 3 | 9 15 | (+) 1717 | 0.005494 |
| 8 2 1 2 | 1 2 1 1 | 1 17 | (+) 1735 | -0.004651 |
| 8 5 1 5 | 1 1 2 2 | 2 26 | (-) 1853 | 0.004379 |
| 6 5 3 5 | 1 1 1 2 | 6 26 | (+) 1857 | 0.004405 |
| 6 5 3 5 | 1 1 1 2 | 6 26 | (-) 1857 | 0.006180 |
| 6 5 3 5 | 2 1 1 2 | 7 26 | (+) 1858 | -0.005226 |
| 6 5 3 5 | 1 2 1 2 | 6 27 | (-) 1870 | 0.003051 |
| 6 5 3 5 | 2 5 1 2 | 7 30 | (+) 1910 | 0.003807 |
| 6 5 3 5 | 2 6 1 2 | 7 31 | (-) 1923 | 0.004379 |
| 4 5 5 5 | 1 1 1 2 | 8 26 | (-) 1859 | 0.004880 |
| 4 5 5 5 | 1 2 2 2 | 9 27 | (-) 1873 | 0.008340 |
| 3 5 6 5 | 2 2 1 2 | 11 27 | (+) 1875 | -0.011560 |
| 3 5 6 5 | 2 2 1 2 | 11 27 | (-) 1875 | 0.005954 |
| 3 5 6 5 | 2 6 1 2 | 11 31 | (-) 1927 | 0.004880 |
| 2 5 7 5 | 2 6 1 2 | 13 31 | (-) 1929 | 0.006180 |
| 8 6 1 6 | 1 2 1 1 | 1 33 | (-) 1943 | 0.005955 |
| 8 6 1 6 | 1 2 3 1 | 3 33 | (-) 1945 | 0.008340 |
| 3 6 6 6 | 2 1 1 1 | 11 32 | (-) 1940 | -0.003051 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9918
Printed all single excitations greater than 0.199453
Printed all double excitations greater than 0.002956
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 34.3997 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3813 %
Double Excitation Contribution (+/-): 0.2102 % / 0.4085 %
||T1||/||T2|| : 12.6735
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 12 | | -0.702190 |
| 3 6 | 1 1 | 10 | | 0.702190 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 4 1 2 3 | 10 3 | (-) 82 | -0.008391 |
| 5 4 1 1 | 6 1 2 3 | 12 3 | (-) 84 | 0.008391 |
| 5 4 1 1 | 4 1 3 3 | 16 3 | (+) 88 | 0.004916 |
| 5 4 1 1 | 4 1 3 3 | 16 3 | (-) 88 | 0.005609 |
| 5 4 1 1 | 6 1 3 3 | 18 3 | (+) 90 | -0.004916 |
| 5 4 1 1 | 6 1 3 3 | 18 3 | (-) 90 | -0.005609 |
| 1 4 5 1 | 1 1 1 3 | 23 3 | (-) 95 | 0.005116 |
| 1 4 5 1 | 3 1 1 3 | 25 3 | (-) 97 | -0.005116 |
| 1 4 5 1 | 2 1 2 3 | 29 3 | (+) 101 | -0.003215 |
| 1 4 5 1 | 2 1 2 3 | 29 3 | (-) 101 | -0.003696 |
| 1 4 5 1 | 4 1 2 3 | 31 3 | (+) 103 | 0.003215 |
| 1 4 5 1 | 4 1 2 3 | 31 3 | (-) 103 | 0.003696 |
| 3 4 7 1 | 2 1 1 3 | 36 3 | (-) 108 | 0.003567 |
| 5 3 1 2 | 2 1 1 1 | 2 4 | (-) 110 | -0.003567 |
| 5 3 1 2 | 4 2 3 1 | 16 5 | (-) 160 | 0.008324 |
| 5 3 1 2 | 6 2 3 1 | 18 5 | (-) 162 | -0.008324 |
| 7 3 3 2 | 2 2 1 1 | 22 5 | (+) 166 | -0.007046 |
| 7 3 3 2 | 2 2 1 1 | 22 5 | (-) 166 | -0.007710 |
| 1 3 5 2 | 2 2 1 1 | 24 5 | (+) 168 | 0.007046 |
| 1 3 5 2 | 2 2 1 1 | 24 5 | (-) 168 | 0.007710 |
| 1 3 5 2 | 2 2 2 1 | 29 5 | (-) 173 | -0.013120 |
| 1 3 5 2 | 4 2 2 1 | 31 5 | (-) 175 | 0.013120 |
| 3 3 7 2 | 1 2 1 1 | 35 5 | (+) 179 | 0.009009 |
| 3 3 7 2 | 1 2 1 1 | 35 5 | (-) 179 | 0.009069 |
| 5 2 1 3 | 1 1 1 1 | 1 6 | (+) 181 | -0.009009 |
| 5 2 1 3 | 1 1 1 1 | 1 6 | (-) 181 | -0.009069 |
| 7 2 3 3 | 2 2 1 1 | 22 7 | (-) 238 | -0.008512 |
| 1 2 5 3 | 2 2 1 1 | 24 7 | (-) 240 | 0.006958 |
| 1 2 5 3 | 1 2 2 1 | 28 7 | (+) 244 | 0.004788 |
| 1 2 5 3 | 1 2 2 1 | 28 7 | (-) 244 | 0.004268 |
| 1 2 5 3 | 3 2 2 1 | 30 7 | (-) 246 | -0.005044 |
| 5 8 1 5 | 6 1 2 1 | 12 8 | (+) 264 | -0.005891 |
| 5 8 1 5 | 6 1 2 1 | 12 8 | (-) 264 | -0.006958 |
| 5 8 1 5 | 2 1 3 1 | 14 8 | (-) 266 | 0.008512 |
| 5 8 1 5 | 6 1 3 1 | 18 8 | (-) 270 | 0.005044 |
| 6 8 2 5 | 2 1 1 1 | 20 8 | (-) 272 | -0.004268 |
| 5 7 1 6 | 2 2 2 1 | 8 11 | (-) 368 | -0.007073 |
| 5 7 1 6 | 4 2 2 1 | 10 11 | (-) 370 | 0.007073 |
| 5 7 1 6 | 2 2 3 1 | 14 11 | (+) 374 | 0.004341 |
| 5 7 1 6 | 2 2 3 1 | 14 11 | (-) 374 | 0.004178 |
| 5 7 1 6 | 4 2 3 1 | 16 11 | (+) 376 | -0.004341 |
| 5 7 1 6 | 4 2 3 1 | 16 11 | (-) 376 | -0.004178 |
| 5 6 1 7 | 1 2 1 1 | 1 13 | (-) 433 | 0.006673 |
| 5 6 1 7 | 3 2 1 1 | 3 13 | (+) 435 | -0.005624 |
| 5 6 1 7 | 3 2 1 1 | 3 13 | (-) 435 | -0.005616 |
| 5 6 1 7 | 1 2 2 1 | 7 13 | (-) 439 | -0.004040 |
| 5 6 1 7 | 3 2 2 1 | 9 13 | (+) 441 | 0.004479 |
| 5 6 1 7 | 3 2 2 1 | 9 13 | (-) 441 | 0.004985 |
| 5 6 1 7 | 2 2 3 1 | 14 13 | (-) 446 | -0.009284 |
| 5 6 1 7 | 4 2 3 1 | 16 13 | (+) 448 | 0.005066 |
| 5 6 1 7 | 4 2 3 1 | 16 13 | (-) 448 | 0.012602 |
| 6 6 2 7 | 2 2 1 1 | 20 13 | (-) 452 | 0.008713 |
| 7 6 3 7 | 2 2 1 1 | 22 13 | (-) 454 | -0.005303 |
| 1 6 5 7 | 2 1 1 1 | 24 12 | (-) 420 | -0.012602 |
| 1 6 5 7 | 4 1 1 1 | 26 12 | (-) 422 | 0.009284 |
| 1 6 5 7 | 3 1 2 1 | 30 12 | (-) 426 | 0.005303 |
| 1 6 5 7 | 5 1 2 1 | 32 12 | (+) 428 | -0.012590 |
| 1 6 5 7 | 5 1 2 1 | 32 12 | (-) 428 | -0.008713 |
| 1 6 5 7 | 5 2 1 1 | 27 13 | (+) 459 | 0.005624 |
| 1 6 5 7 | 5 2 1 1 | 27 13 | (-) 459 | 0.005616 |
| 1 6 5 7 | 2 2 2 1 | 29 13 | (+) 461 | -0.005448 |
| 1 6 5 7 | 2 2 2 1 | 29 13 | (-) 461 | -0.006673 |
| 2 6 6 7 | 1 2 1 1 | 33 13 | (-) 465 | -0.004985 |
| 3 6 7 7 | 1 2 1 1 | 35 13 | (-) 467 | 0.004040 |
| 6 4 1 2 | 1 1 2 1 | 3 7 | (+) 609 | 0.005514 |
| 6 4 1 2 | 1 1 3 1 | 5 7 | (+) 611 | -0.009455 |
| 6 1 1 3 | 1 1 2 1 | 3 8 | (+) 632 | -0.003844 |
| 6 1 1 3 | 1 1 3 1 | 5 8 | (+) 634 | 0.012509 |
| 6 7 1 5 | 2 2 3 2 | 6 16 | (-) 819 | 0.005098 |
| 5 7 2 5 | 1 2 1 2 | 7 16 | (-) 820 | 0.004370 |
| 5 7 2 5 | 3 2 1 2 | 9 16 | (+) 822 | -0.006624 |
| 5 7 2 5 | 4 2 1 2 | 10 16 | (-) 823 | 0.004370 |
| 2 7 5 5 | 2 2 2 2 | 17 16 | (-) 830 | 0.003847 |
| 1 7 6 5 | 1 2 1 2 | 18 16 | (-) 831 | -0.006106 |
| 1 7 6 5 | 2 2 1 2 | 19 16 | (+) 832 | -0.003731 |
| 1 7 6 5 | 4 2 1 2 | 21 16 | (-) 834 | 0.003847 |
| 6 5 1 7 | 2 2 3 1 | 6 19 | (-) 888 | 0.003513 |
| 5 5 2 7 | 1 2 1 1 | 7 19 | (-) 889 | 0.003397 |
| 5 5 2 7 | 2 2 1 1 | 8 19 | (-) 890 | 0.003169 |
| 5 5 2 7 | 4 2 1 1 | 10 19 | (-) 892 | 0.003397 |
| 1 5 6 7 | 1 1 1 1 | 18 18 | (+) 877 | 0.005084 |
| 1 5 6 7 | 1 1 1 1 | 18 18 | (-) 877 | -0.003873 |
| 1 5 6 7 | 1 2 1 1 | 18 19 | (+) 900 | 0.006447 |
| 1 5 6 7 | 1 2 1 1 | 18 19 | (-) 900 | -0.005051 |
| 1 5 6 7 | 2 2 1 1 | 19 19 | (+) 901 | -0.003356 |
| 7 1 1 2 | 1 2 2 1 | 3 8 | (+) 1161 | -0.005514 |
| 7 1 1 2 | 1 2 3 1 | 5 8 | (+) 1163 | 0.009455 |
| 7 1 1 2 | 1 3 2 1 | 3 9 | (+) 1184 | 0.003844 |
| 7 1 1 2 | 1 3 3 1 | 5 9 | (+) 1186 | -0.012508 |
| 7 6 1 5 | 2 2 3 2 | 6 16 | (-) 1348 | -0.005098 |
| 5 6 3 5 | 1 2 1 2 | 8 16 | (+) 1350 | 0.006624 |
| 5 6 3 5 | 2 2 1 2 | 9 16 | (-) 1351 | 0.004369 |
| 5 6 3 5 | 5 2 1 2 | 12 16 | (-) 1354 | -0.004369 |
| 3 6 5 5 | 2 2 2 2 | 17 16 | (-) 1359 | 0.006106 |
| 4 6 6 5 | 1 2 1 2 | 18 16 | (+) 1360 | 0.003731 |
| 1 6 7 5 | 2 2 1 2 | 20 16 | (-) 1362 | 0.003847 |
| 1 6 7 5 | 5 2 1 2 | 23 16 | (-) 1365 | -0.003847 |
| 7 5 1 6 | 2 4 3 1 | 6 20 | (-) 1440 | -0.003513 |
| 8 5 2 6 | 1 4 1 1 | 7 20 | (-) 1441 | -0.003169 |
| 5 5 3 6 | 2 4 1 1 | 9 20 | (-) 1443 | 0.003397 |
| 5 5 3 6 | 5 4 1 1 | 12 20 | (-) 1446 | -0.003397 |
| 3 5 5 6 | 2 3 2 1 | 17 19 | (-) 1428 | 0.003873 |
| 3 5 5 6 | 2 4 2 1 | 17 20 | (-) 1451 | 0.005050 |
| 4 1 5 1 | 1 5 2 3 | 9 15 | (+) 1717 | -0.005891 |
| 8 2 1 2 | 1 2 1 1 | 1 17 | (+) 1735 | 0.004788 |
| 8 5 1 5 | 1 1 2 2 | 2 26 | (-) 1853 | 0.004453 |
| 6 5 3 5 | 1 1 1 2 | 6 26 | (+) 1857 | 0.005066 |
| 6 5 3 5 | 1 1 1 2 | 6 26 | (-) 1857 | 0.008208 |
| 6 5 3 5 | 2 1 1 2 | 7 26 | (+) 1858 | -0.005448 |
| 6 5 3 5 | 2 5 1 2 | 7 30 | (+) 1910 | 0.004479 |
| 6 5 3 5 | 2 6 1 2 | 7 31 | (-) 1923 | -0.004453 |
| 4 5 5 5 | 1 1 1 2 | 8 26 | (-) 1859 | 0.004890 |
| 4 5 5 5 | 1 2 2 2 | 9 27 | (-) 1873 | 0.008739 |
| 3 5 6 5 | 2 2 1 2 | 11 27 | (+) 1875 | -0.012590 |
| 3 5 6 5 | 2 2 1 2 | 11 27 | (-) 1875 | 0.005328 |
| 3 5 6 5 | 2 6 1 2 | 11 31 | (-) 1927 | -0.004890 |
| 2 5 7 5 | 2 6 1 2 | 13 31 | (-) 1929 | -0.008208 |
| 8 6 1 6 | 1 2 1 1 | 1 33 | (-) 1943 | -0.005329 |
| 8 6 1 6 | 1 2 3 1 | 3 33 | (-) 1945 | -0.008739 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9956
Printed all single excitations greater than 0.199380
Printed all double excitations greater than 0.003146
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 52.5421 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7884 %
Double Excitation Contribution (+/-): 0.4079 % / 0.8038 %
||T1||/||T2|| : 9.0296
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 | | 0.698988 |
| 7 2 | 1 1 | 4 | | 0.698991 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 4 1 2 3 | 10 3 | (-) 82 | 0.008159 |
| 5 4 1 1 | 6 1 2 3 | 12 3 | (-) 84 | 0.008159 |
| 5 4 1 1 | 4 1 3 3 | 16 3 | (+) 88 | -0.006482 |
| 5 4 1 1 | 4 1 3 3 | 16 3 | (-) 88 | -0.012708 |
| 5 4 1 1 | 6 1 3 3 | 18 3 | (+) 90 | -0.006481 |
| 5 4 1 1 | 6 1 3 3 | 18 3 | (-) 90 | -0.012708 |
| 1 4 5 1 | 1 1 1 3 | 23 3 | (-) 95 | -0.005204 |
| 1 4 5 1 | 3 1 1 3 | 25 3 | (-) 97 | -0.005204 |
| 1 4 5 1 | 2 1 2 3 | 29 3 | (+) 101 | 0.004404 |
| 1 4 5 1 | 2 1 2 3 | 29 3 | (-) 101 | 0.007459 |
| 1 4 5 1 | 4 1 2 3 | 31 3 | (+) 103 | 0.004404 |
| 1 4 5 1 | 4 1 2 3 | 31 3 | (-) 103 | 0.007459 |
| 5 3 1 2 | 6 1 1 1 | 6 4 | (-) 114 | 0.004882 |
| 5 3 1 2 | 2 1 2 1 | 8 4 | (-) 116 | 0.004882 |
| 5 3 1 2 | 4 2 3 1 | 16 5 | (-) 160 | -0.011079 |
| 5 3 1 2 | 6 2 3 1 | 18 5 | (-) 162 | -0.011080 |
| 7 3 3 2 | 2 2 1 1 | 22 5 | (+) 166 | 0.016032 |
| 7 3 3 2 | 2 2 1 1 | 22 5 | (-) 166 | 0.015502 |
| 1 3 5 2 | 2 2 1 1 | 24 5 | (+) 168 | 0.016031 |
| 1 3 5 2 | 2 2 1 1 | 24 5 | (-) 168 | 0.015501 |
| 1 3 5 2 | 2 2 2 1 | 29 5 | (-) 173 | 0.013347 |
| 1 3 5 2 | 4 2 2 1 | 31 5 | (-) 175 | 0.013347 |
| 3 3 7 2 | 1 2 1 1 | 35 5 | (+) 179 | -0.019939 |
| 3 3 7 2 | 1 2 1 1 | 35 5 | (-) 179 | -0.021197 |
| 5 2 1 3 | 1 1 1 1 | 1 6 | (+) 181 | -0.019940 |
| 5 2 1 3 | 1 1 1 1 | 1 6 | (-) 181 | -0.021197 |
| 7 2 3 3 | 2 2 1 1 | 22 7 | (-) 238 | 0.007430 |
| 1 2 5 3 | 2 2 1 1 | 24 7 | (-) 240 | 0.007811 |
| 1 2 5 3 | 1 2 2 1 | 28 7 | (-) 244 | -0.012173 |
| 1 2 5 3 | 3 2 2 1 | 30 7 | (-) 246 | -0.010248 |
| 5 8 1 5 | 6 1 2 1 | 12 8 | (+) 264 | 0.012319 |
| 5 8 1 5 | 6 1 2 1 | 12 8 | (-) 264 | 0.007811 |
| 5 8 1 5 | 2 1 3 1 | 14 8 | (-) 266 | 0.007429 |
| 5 8 1 5 | 6 1 3 1 | 18 8 | (-) 270 | -0.010248 |
| 6 8 2 5 | 2 1 1 1 | 20 8 | (-) 272 | -0.012174 |
| 5 7 1 6 | 2 2 2 1 | 8 11 | (-) 368 | 0.006271 |
| 5 7 1 6 | 4 2 2 1 | 10 11 | (-) 370 | 0.006271 |
| 5 7 1 6 | 2 2 3 1 | 14 11 | (+) 374 | -0.008701 |
| 5 7 1 6 | 2 2 3 1 | 14 11 | (-) 374 | -0.010747 |
| 5 7 1 6 | 4 2 3 1 | 16 11 | (+) 376 | -0.008700 |
| 5 7 1 6 | 4 2 3 1 | 16 11 | (-) 376 | -0.010746 |
| 5 6 1 7 | 1 2 1 1 | 1 13 | (-) 433 | -0.005994 |
| 5 6 1 7 | 3 2 1 1 | 3 13 | (+) 435 | -0.005409 |
| 5 6 1 7 | 3 2 1 1 | 3 13 | (-) 435 | -0.006541 |
| 5 6 1 7 | 1 2 2 1 | 7 13 | (-) 439 | 0.009494 |
| 5 6 1 7 | 3 2 2 1 | 9 13 | (+) 441 | 0.007689 |
| 5 6 1 7 | 3 2 2 1 | 9 13 | (-) 441 | 0.008373 |
| 5 6 1 7 | 2 2 3 1 | 14 13 | (-) 446 | 0.011058 |
| 5 6 1 7 | 4 2 3 1 | 16 13 | (+) 448 | 0.009117 |
| 5 6 1 7 | 4 2 3 1 | 16 13 | (-) 448 | 0.010413 |
| 6 6 2 7 | 2 2 1 1 | 20 13 | (-) 452 | -0.017735 |
| 7 6 3 7 | 2 2 1 1 | 22 13 | (-) 454 | -0.020625 |
| 1 6 5 7 | 2 1 1 1 | 24 12 | (-) 420 | 0.010413 |
| 1 6 5 7 | 4 1 1 1 | 26 12 | (-) 422 | 0.011059 |
| 1 6 5 7 | 3 1 2 1 | 30 12 | (-) 426 | -0.020624 |
| 1 6 5 7 | 5 1 2 1 | 32 12 | (+) 428 | -0.016762 |
| 1 6 5 7 | 5 1 2 1 | 32 12 | (-) 428 | -0.017734 |
| 1 6 5 7 | 5 2 1 1 | 27 13 | (+) 459 | -0.005409 |
| 1 6 5 7 | 5 2 1 1 | 27 13 | (-) 459 | -0.006541 |
| 1 6 5 7 | 2 2 2 1 | 29 13 | (+) 461 | -0.005706 |
| 1 6 5 7 | 2 2 2 1 | 29 13 | (-) 461 | -0.005994 |
| 2 6 6 7 | 1 2 1 1 | 33 13 | (-) 465 | 0.008373 |
| 3 6 7 7 | 1 2 1 1 | 35 13 | (-) 467 | 0.009494 |
| 5 3 2 1 | 1 1 1 2 | 7 3 | (-) 521 | -0.005106 |
| 1 3 6 1 | 1 1 1 2 | 18 3 | (-) 532 | 0.005926 |
| 6 4 1 2 | 1 1 2 1 | 3 7 | (+) 609 | -0.006378 |
| 6 4 1 2 | 1 1 3 1 | 5 7 | (+) 611 | 0.010128 |
| 2 4 5 2 | 2 1 1 1 | 15 7 | (-) 621 | -0.004484 |
| 1 4 6 2 | 1 1 1 1 | 18 7 | (-) 624 | -0.004999 |
| 6 1 1 3 | 1 1 3 1 | 5 8 | (+) 634 | -0.013062 |
| 5 7 2 5 | 3 2 1 2 | 9 16 | (+) 822 | -0.005777 |
| 5 2 3 1 | 5 1 1 2 | 12 3 | (-) 1055 | -0.005106 |
| 3 2 5 1 | 2 1 2 2 | 17 3 | (-) 1060 | 0.005926 |
| 7 1 1 2 | 1 2 2 1 | 3 8 | (+) 1161 | -0.006377 |
| 7 1 1 2 | 1 2 3 1 | 5 8 | (+) 1163 | 0.010128 |
| 7 1 1 2 | 1 3 3 1 | 5 9 | (+) 1186 | -0.013061 |
| 3 1 5 2 | 2 2 1 1 | 15 8 | (-) 1173 | -0.004484 |
| 3 1 5 2 | 2 2 2 1 | 17 8 | (-) 1175 | -0.004995 |
| 5 6 3 5 | 1 2 1 2 | 8 16 | (+) 1350 | -0.005777 |
| 8 1 1 1 | 1 1 1 3 | 1 11 | (-) 1657 | 0.006871 |
| 7 1 2 1 | 1 5 1 2 | 4 10 | (-) 1647 | 0.007645 |
| 7 1 2 1 | 1 5 1 3 | 4 15 | (+) 1712 | 0.004550 |
| 7 1 2 1 | 1 5 1 3 | 4 15 | (-) 1712 | -0.006160 |
| 6 1 3 1 | 1 5 1 2 | 6 10 | (-) 1649 | 0.006338 |
| 6 1 3 1 | 2 1 1 3 | 7 11 | (-) 1663 | 0.008959 |
| 4 1 5 1 | 1 1 2 3 | 9 11 | (-) 1665 | 0.007003 |
| 4 1 5 1 | 1 5 2 3 | 9 15 | (+) 1717 | -0.012318 |
| 4 1 5 1 | 1 5 2 3 | 9 15 | (-) 1717 | 0.006338 |
| 3 1 6 1 | 2 5 1 3 | 11 15 | (-) 1719 | 0.007644 |
| 2 1 7 1 | 1 4 1 2 | 12 9 | (+) 1642 | 0.004551 |
| 2 1 7 1 | 1 4 1 2 | 12 9 | (-) 1642 | -0.006160 |
| 8 2 1 2 | 1 2 1 1 | 1 17 | (-) 1735 | 0.008959 |
| 6 2 3 2 | 1 1 1 1 | 6 16 | (-) 1727 | 0.006871 |
| 2 2 7 2 | 1 1 1 1 | 12 16 | (-) 1733 | 0.007003 |
| 6 5 3 5 | 1 1 1 2 | 6 26 | (+) 1857 | -0.009116 |
| 6 5 3 5 | 2 1 1 2 | 7 26 | (+) 1858 | 0.005706 |
| 6 5 3 5 | 2 5 1 2 | 7 30 | (+) 1910 | -0.007689 |
| 3 5 6 5 | 2 2 1 2 | 11 27 | (+) 1875 | 0.016763 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9938
Printed all single excitations greater than 0.198785
Printed all double excitations greater than 0.004403
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 35
Number of t2 amplitudes : 2582
Total number of amplitudes in ccsd : 2617
Iter. 1: Coupled cluster RSTAR energy : -198.6917687576143976
Iter. 1: Coupled cluster CCSD energy : -198.6956800337626419
Iter. 2: Coupled cluster CCSD energy : -198.6992971499917076
Iter. 3: Coupled cluster CCSD energy : -198.6993296131964257
Iter. 4: Coupled cluster CCSD energy : -198.6993670947609587
Iter. 5: Coupled cluster CCSD energy : -198.6993672295435260
Iter. 6: Coupled cluster CCSD energy : -198.6993661819380463
Iter. 7: Coupled cluster CCSD energy : -198.6993660525307916
Iter. 8: Coupled cluster CCSD energy : -198.6993660267050643
Iter. 9: Coupled cluster CCSD energy : -198.6993660224476912
CCSD energy converged to within 0.10D-07 is -198.699366022448
Final 2-norm of the CC vector function: 1.67699197D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -198.3338660161
Total RSTAR energy: -198.6917687576
Total CCSD energy: -198.6993660224
+--------------------------------------------+
! 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: 2617
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 1.4334553025 39.0063029842
2 1.4473276209 39.3837879709
3 1.5355613891 41.7847509366
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -197.265910719944827
@@ 1 2 -197.252038401514199
@@ 1 3 -197.163804633352754
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 39.0063 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 82.7701 %
Double Excitation Contribution : 17.2299 %
||T1||/||T2|| : 2.1918
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 2 | 26 | | 0.852550 |
| 6 6 | 1 1 | 32 | | -0.192287 |
| 7 7 | 1 1 | 34 | | -0.192287 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 17 17 | 783 | -0.226370 |
| 5 5 6 6 | 2 1 1 1 | 18 17 | 800 | 0.120116 |
| 5 5 7 7 | 1 1 1 1 | 18 18 | 1077 | -0.226370 |
| 5 5 7 7 | 2 1 1 1 | 19 18 | 1095 | 0.120116 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9655
Printed all single excitations greater than 0.181956
Printed all double excitations greater than 0.083018
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 39.3838 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.8712 %
Double Excitation Contribution : 6.1288 %
||T1||/||T2|| : 3.9136
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 32 | | -0.676620 |
| 7 7 | 1 1 | 34 | | 0.676620 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 17 17 | 783 | -0.119371 |
| 5 5 6 6 | 2 1 1 1 | 18 17 | 800 | 0.083677 |
| 5 5 7 7 | 1 1 1 1 | 18 18 | 1077 | 0.119371 |
| 5 5 7 7 | 2 1 1 1 | 19 18 | 1095 | -0.083677 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9788
Printed all single excitations greater than 0.193774
Printed all double excitations greater than 0.049513
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 41.7848 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 14.3527 %
Double Excitation Contribution : 85.6473 %
||T1||/||T2|| : 0.4094
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 32 | | -0.258472 |
| 7 7 | 1 1 | 34 | | 0.258472 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 17 17 | 783 | 0.562598 |
| 5 5 6 6 | 2 1 1 1 | 18 17 | 800 | -0.291920 |
| 5 5 7 7 | 1 1 1 1 | 18 18 | 1077 | -0.562598 |
| 5 5 7 7 | 2 1 1 1 | 19 18 | 1095 | 0.291920 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9680
Printed all single excitations greater than 0.075770
Printed all double excitations greater than 0.185092
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 5199
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 1.3098406919 35.6425783221
2 1.3991904346 38.0739084982
3 1.4287436805 38.8780932275
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -197.389525330512555
@@ 1 2 -197.300175587868154
@@ 1 3 -197.270622341953668
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 35.6426 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5939 %
Double Excitation Contribution (+/-): 0.1450 % / 0.2611 %
||T1||/||T2|| : 15.6608
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 16 | | 0.219225 |
| 3 3 | 1 1 | 18 | | 0.219225 |
| 5 5 | 1 2 | 26 | | 0.449892 |
| 6 6 | 1 1 | 32 | | 0.577624 |
| 7 7 | 1 1 | 34 | | 0.577624 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 2 1 2 2 | 27 6 | (-) 357 | 0.002741 |
| 5 1 5 1 | 2 1 2 3 | 27 11 | (+) 362 | 0.002956 |
| 5 1 5 1 | 2 1 2 3 | 27 11 | (-) 362 | -0.003956 |
| 5 1 5 1 | 1 2 2 3 | 26 12 | (-) 337 | 0.006373 |
| 5 1 5 1 | 2 2 2 3 | 27 12 | (+) 363 | -0.002762 |
| 5 1 5 1 | 2 4 2 3 | 27 14 | (+) 365 | 0.002663 |
| 6 1 6 1 | 1 1 1 3 | 32 11 | (+) 507 | 0.004717 |
| 6 1 6 1 | 1 1 1 3 | 32 11 | (-) 507 | -0.002619 |
| 6 1 6 1 | 1 2 1 3 | 32 12 | (+) 508 | -0.004040 |
| 6 1 6 1 | 1 2 1 3 | 32 12 | (-) 508 | 0.003504 |
| 7 1 7 1 | 1 1 1 3 | 34 11 | (+) 572 | 0.004717 |
| 7 1 7 1 | 1 1 1 3 | 34 11 | (-) 572 | -0.002619 |
| 7 1 7 1 | 1 2 1 3 | 34 12 | (+) 573 | -0.004040 |
| 7 1 7 1 | 1 2 1 3 | 34 12 | (-) 573 | 0.003504 |
| 3 2 3 2 | 1 1 1 1 | 18 16 | (+) 169 | -0.004128 |
| 5 2 5 2 | 2 1 2 1 | 27 16 | (+) 367 | -0.004885 |
| 5 2 5 2 | 2 1 2 1 | 27 16 | (-) 367 | 0.004240 |
| 6 2 6 2 | 1 1 1 1 | 32 16 | (+) 512 | -0.002984 |
| 6 2 6 2 | 1 1 1 1 | 32 16 | (-) 512 | 0.004559 |
| 6 2 6 2 | 1 2 1 1 | 32 17 | (+) 513 | -0.003469 |
| 7 2 7 2 | 1 1 1 1 | 34 16 | (+) 577 | -0.007059 |
| 7 2 7 2 | 1 1 1 1 | 34 16 | (-) 577 | 0.003238 |
| 5 3 5 3 | 2 1 2 1 | 27 18 | (+) 369 | -0.004885 |
| 5 3 5 3 | 2 1 2 1 | 27 18 | (-) 369 | 0.004240 |
| 6 3 6 3 | 1 1 1 1 | 32 18 | (+) 514 | -0.007059 |
| 6 3 6 3 | 1 1 1 1 | 32 18 | (-) 514 | 0.003238 |
| 7 3 7 3 | 1 1 1 1 | 34 18 | (+) 579 | -0.002984 |
| 7 3 7 3 | 1 1 1 1 | 34 18 | (-) 579 | 0.004559 |
| 7 3 7 3 | 1 2 1 1 | 34 19 | (+) 580 | -0.003469 |
| 5 5 5 5 | 3 1 2 2 | 28 26 | (-) 404 | 0.002874 |
| 6 5 6 5 | 1 1 1 2 | 32 26 | (+) 522 | -0.004131 |
| 6 5 6 5 | 1 2 1 2 | 32 27 | (+) 523 | -0.006899 |
| 6 5 6 5 | 1 2 1 2 | 32 27 | (-) 523 | -0.003342 |
| 6 5 6 5 | 1 3 1 2 | 32 28 | (-) 524 | -0.004267 |
| 7 5 7 5 | 1 1 1 2 | 34 26 | (+) 587 | -0.004131 |
| 7 5 7 5 | 1 2 1 2 | 34 27 | (+) 588 | -0.006899 |
| 7 5 7 5 | 1 2 1 2 | 34 27 | (-) 588 | -0.003342 |
| 7 5 7 5 | 1 3 1 2 | 34 28 | (-) 589 | -0.004267 |
| 7 6 7 6 | 1 1 1 1 | 34 32 | (+) 593 | -0.012333 |
| 6 2 5 1 | 1 2 2 3 | 15 6 | (-) 741 | -0.003396 |
| 5 2 6 1 | 1 1 1 3 | 17 5 | (+) 771 | 0.010880 |
| 5 2 6 1 | 2 1 1 3 | 18 5 | (+) 788 | -0.005710 |
| 5 2 6 1 | 1 2 1 3 | 17 6 | (+) 772 | -0.003385 |
| 5 2 6 1 | 1 2 1 3 | 17 6 | (-) 772 | -0.003363 |
| 6 1 5 2 | 1 2 2 1 | 15 8 | (+) 743 | 0.004009 |
| 6 1 5 2 | 1 3 2 1 | 15 9 | (-) 744 | 0.002857 |
| 5 1 6 2 | 1 3 1 1 | 17 9 | (-) 775 | 0.002752 |
| 6 4 5 3 | 1 1 2 1 | 15 12 | (-) 747 | -0.002857 |
| 5 4 6 3 | 1 1 1 1 | 17 12 | (-) 778 | -0.002752 |
| 5 6 6 5 | 4 1 1 2 | 20 15 | (-) 835 | -0.003472 |
| 8 6 7 5 | 1 1 1 2 | 23 15 | (-) 898 | 0.003472 |
| 5 5 6 6 | 3 1 1 1 | 19 17 | (-) 818 | 0.002629 |
| 5 5 6 6 | 4 1 1 1 | 20 17 | (-) 837 | -0.003737 |
| 8 5 7 6 | 1 1 1 1 | 23 17 | (-) 900 | 0.003737 |
| 7 3 5 1 | 1 2 2 3 | 15 6 | (-) 1017 | -0.003396 |
| 5 3 7 1 | 1 1 1 3 | 18 5 | (+) 1064 | 0.010880 |
| 5 3 7 1 | 2 1 1 3 | 19 5 | (+) 1082 | -0.005710 |
| 5 3 7 1 | 1 2 1 3 | 18 6 | (+) 1065 | -0.003385 |
| 5 3 7 1 | 1 2 1 3 | 18 6 | (-) 1065 | -0.003363 |
| 7 4 5 2 | 1 1 2 1 | 15 7 | (-) 1018 | -0.002857 |
| 5 4 7 2 | 1 1 1 1 | 18 7 | (-) 1066 | -0.002752 |
| 7 1 5 3 | 1 2 2 1 | 15 9 | (+) 1020 | 0.004009 |
| 7 1 5 3 | 1 3 2 1 | 15 10 | (-) 1021 | -0.002857 |
| 5 1 7 3 | 1 3 1 1 | 18 10 | (-) 1069 | -0.002752 |
| 8 7 6 5 | 1 1 1 2 | 17 15 | (-) 1057 | 0.003472 |
| 5 7 7 5 | 4 1 1 2 | 21 15 | (-) 1131 | 0.003472 |
| 5 8 7 6 | 1 1 1 1 | 18 17 | (-) 1076 | -0.003737 |
| 5 5 7 7 | 3 1 1 1 | 20 18 | (-) 1114 | 0.002629 |
| 5 5 7 7 | 4 1 1 1 | 21 18 | (-) 1134 | 0.003737 |
| 6 3 7 2 | 1 1 1 1 | 12 4 | (+) 1252 | 0.004203 |
| 6 3 7 2 | 1 2 1 1 | 12 5 | (+) 1253 | -0.002781 |
| 7 2 6 3 | 1 1 1 1 | 10 6 | (+) 1233 | 0.004203 |
| 7 2 6 3 | 1 2 1 1 | 10 7 | (+) 1234 | -0.002781 |
| 5 5 1 1 | 1 1 3 2 | 13 7 | (-) 1358 | 0.006990 |
| 5 5 1 1 | 2 1 3 2 | 14 7 | (+) 1371 | -0.004102 |
| 5 5 1 1 | 2 1 3 2 | 14 7 | (-) 1371 | -0.007505 |
| 5 5 1 1 | 2 1 3 3 | 14 13 | (-) 1377 | -0.011695 |
| 5 5 1 1 | 3 1 3 3 | 15 13 | (-) 1391 | 0.002619 |
| 6 5 2 1 | 1 1 1 2 | 19 7 | (+) 1451 | -0.004304 |
| 6 5 2 1 | 1 2 1 2 | 19 8 | (-) 1452 | -0.002914 |
| 6 5 2 1 | 1 1 1 3 | 19 13 | (-) 1457 | -0.009238 |
| 6 5 2 1 | 1 2 1 3 | 19 14 | (+) 1458 | -0.006112 |
| 6 5 2 1 | 1 2 1 3 | 19 14 | (-) 1458 | 0.009921 |
| 7 5 3 1 | 1 1 1 2 | 21 7 | (+) 1490 | -0.004304 |
| 7 5 3 1 | 1 2 1 2 | 21 8 | (-) 1491 | -0.002914 |
| 7 5 3 1 | 1 1 1 3 | 21 13 | (-) 1496 | -0.009238 |
| 7 5 3 1 | 1 2 1 3 | 21 14 | (+) 1497 | -0.006112 |
| 7 5 3 1 | 1 2 1 3 | 21 14 | (-) 1497 | 0.009921 |
| 1 5 5 1 | 2 1 2 2 | 29 7 | (-) 1686 | -0.003014 |
| 1 5 5 1 | 2 1 2 3 | 29 13 | (-) 1692 | -0.006737 |
| 1 5 5 1 | 1 2 2 3 | 28 14 | (-) 1665 | -0.003282 |
| 1 5 5 1 | 2 2 2 3 | 29 14 | (-) 1693 | 0.004216 |
| 2 5 6 1 | 1 1 1 2 | 33 7 | (-) 1808 | -0.006263 |
| 2 5 6 1 | 2 1 1 3 | 34 13 | (-) 1847 | 0.007397 |
| 3 5 7 1 | 1 1 1 2 | 35 7 | (-) 1875 | -0.006263 |
| 3 5 7 1 | 2 1 1 3 | 36 13 | (-) 1916 | 0.007397 |
| 7 6 3 2 | 1 1 1 1 | 21 19 | (+) 1502 | -0.006709 |
| 1 6 5 2 | 2 1 2 1 | 29 19 | (-) 1698 | -0.004304 |
| 2 6 6 2 | 1 1 1 1 | 33 19 | (-) 1820 | -0.008886 |
| 2 6 6 2 | 2 1 1 1 | 34 19 | (-) 1853 | 0.004734 |
| 3 6 7 2 | 1 1 1 1 | 35 19 | (-) 1887 | -0.006920 |
| 3 6 7 2 | 2 1 1 1 | 36 19 | (-) 1922 | 0.003785 |
| 1 7 5 3 | 2 1 2 1 | 29 21 | (-) 1700 | -0.004304 |
| 2 7 6 3 | 1 1 1 1 | 33 21 | (-) 1822 | -0.006920 |
| 2 7 6 3 | 2 1 1 1 | 34 21 | (-) 1855 | 0.003785 |
| 3 7 7 3 | 1 1 1 1 | 35 21 | (-) 1889 | -0.008886 |
| 3 7 7 3 | 2 1 1 1 | 36 21 | (-) 1924 | 0.004734 |
| 3 2 7 6 | 1 1 1 1 | 35 33 | (+) 1901 | 0.002643 |
| 2 6 5 1 | 2 1 2 3 | 17 5 | (-) 2080 | 0.002729 |
| 1 6 6 1 | 3 1 1 2 | 20 3 | (-) 2132 | -0.002926 |
| 4 6 7 1 | 1 1 1 2 | 23 3 | (-) 2195 | 0.002926 |
| 1 5 6 2 | 2 1 1 1 | 19 7 | (-) 2117 | -0.003507 |
| 1 5 6 2 | 3 1 1 1 | 20 7 | (-) 2136 | -0.003924 |
| 4 5 7 2 | 1 1 1 1 | 23 7 | (-) 2199 | 0.003924 |
| 3 7 5 1 | 2 1 2 3 | 17 5 | (-) 2356 | 0.002729 |
| 4 7 6 1 | 1 1 1 2 | 18 3 | (-) 2371 | 0.002926 |
| 1 7 7 1 | 3 1 1 2 | 21 3 | (-) 2428 | 0.002926 |
| 4 5 6 3 | 1 1 1 1 | 18 8 | (-) 2376 | 0.003924 |
| 1 5 7 3 | 2 1 1 1 | 20 8 | (-) 2413 | -0.003507 |
| 1 5 7 3 | 3 1 1 1 | 21 8 | (-) 2433 | 0.003924 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9843
Printed all single excitations greater than 0.199594
Printed all double excitations greater than 0.002549
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 38.0739 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4972 %
Double Excitation Contribution (+/-): 0.1211 % / 0.3817 %
||T1||/||T2|| : 14.0675
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 32 | | 0.679937 |
| 7 7 | 1 1 | 34 | | -0.679937 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 34 32 | (-) 593 | -0.018627 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9618
Printed all single excitations greater than 0.199497
Printed all double excitations greater than 0.014181
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 38.8781 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9904 %
Double Excitation Contribution (+/-): 0.1897 % / 0.8199 %
||T1||/||T2|| : 9.9021
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 2 | 26 | | 0.845909 |
| 5 5 | 2 2 | 27 | | -0.202101 |
| 6 6 | 1 1 | 32 | | -0.317111 |
| 7 7 | 1 1 | 34 | | -0.317111 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 2 1 3 3 | 14 13 | (-) 1377 | -0.024817 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9788
Printed all single excitations greater than 0.198988
Printed all double excitations greater than 0.020096
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2254
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 0.6952965959 18.9199828101
2 1.2686800267 34.5225396469
3 1.7303525796 47.0852888628
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -198.004069426576109
@@ 2 2 -197.430685995714413
@@ 2 3 -196.969013442825002
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.9200 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7672 %
Double Excitation Contribution : 2.2328 %
||T1||/||T2|| : 6.6172
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 17 | | 0.968936 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 2 3 3 2 | 6 28 | 627 | -0.032795 |
| 1 5 2 5 | 5 1 1 2 | 11 26 | 586 | -0.036575 |
| 2 5 5 1 | 1 4 2 2 | 16 10 | 1327 | -0.036823 |
| 4 5 7 1 | 1 4 1 2 | 23 10 | 1334 | -0.039241 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9717
Printed all single excitations greater than 0.197755
Printed all double excitations greater than 0.029885
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 34.5225 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3691 %
Double Excitation Contribution : 3.6309 %
||T1||/||T2|| : 5.1518
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 2 1 | 18 | | 0.958395 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 1 1 1 2 | 1 26 | 576 | -0.038444 |
| 1 5 2 5 | 5 1 1 2 | 11 26 | 586 | -0.050497 |
| 5 5 6 5 | 3 6 1 1 | 19 25 | 571 | 0.043128 |
| 5 5 6 5 | 1 1 1 2 | 17 26 | 592 | -0.072444 |
| 5 5 6 5 | 3 1 1 2 | 19 26 | 594 | -0.053865 |
| 6 1 1 5 | 2 1 2 2 | 4 28 | 1729 | 0.040073 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9665
Printed all single excitations greater than 0.196336
Printed all double excitations greater than 0.038110
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 47.0853 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7172 %
Double Excitation Contribution : 2.2828 %
||T1||/||T2|| : 6.5426
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 5 | | 0.979185 |
+-----------------------------------------------------------------------------+
| 6 1 1 5 | 1 3 1 1 | 1 25 | 1657 | 0.040347 |
| 6 1 1 5 | 2 3 1 1 | 2 25 | 1658 | -0.049538 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9813
Printed all single excitations greater than 0.197704
Printed all double excitations greater than 0.030218
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 4485
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 0.6264187867 17.0457222826
2 1.2334568726 33.5640688656
3 1.6989583453 46.2310082919
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -198.072947235698877
@@ 2 2 -197.465909149890791
@@ 2 3 -197.000407677101407
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.0457 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3125 %
Double Excitation Contribution (+/-): 0.1650 % / 0.5225 %
||T1||/||T2|| : 12.0190
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 17 | | 0.967791 |
| 5 6 | 2 1 | 18 | | -0.228463 |
+-----------------------------------------------------------------------------+
| 1 5 6 1 | 2 5 1 2 | 19 11 | (-) 1353 | 0.023546 |
| 4 5 7 1 | 1 4 1 2 | 23 10 | (-) 1334 | 0.020094 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9949
Printed all single excitations greater than 0.199311
Printed all double excitations greater than 0.016583
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 33.5641 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9341 %
Double Excitation Contribution (+/-): 0.2319 % / 0.8340 %
||T1||/||T2|| : 9.6344
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 17 | | 0.216304 |
| 5 6 | 2 1 | 18 | | 0.959239 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 1 1 1 2 | 1 26 | (-) 576 | 0.021314 |
| 1 5 2 5 | 5 1 1 2 | 11 26 | (-) 586 | 0.022968 |
| 5 5 6 5 | 3 6 1 1 | 19 25 | (-) 571 | -0.021802 |
| 5 5 6 5 | 1 1 1 2 | 17 26 | (-) 592 | 0.021693 |
| 5 5 6 5 | 3 1 1 2 | 19 26 | (+) 594 | -0.020808 |
| 5 5 6 5 | 3 1 1 2 | 19 26 | (-) 594 | 0.028663 |
| 5 5 2 1 | 3 1 1 3 | 9 13 | (-) 1389 | 0.020679 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9852
Printed all single excitations greater than 0.198931
Printed all double excitations greater than 0.020648
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 46.2310 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3539 %
Double Excitation Contribution (+/-): 0.1406 % / 0.5055 %
||T1||/||T2|| : 12.4006
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 5 | | 0.962692 |
+-----------------------------------------------------------------------------+
| 6 1 1 5 | 2 3 1 1 | 2 25 | (-) 1658 | 0.022174 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9629
Printed all single excitations greater than 0.199353
Printed all double excitations greater than 0.016076
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2254
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 0.6952965959 18.9199828101
2 1.2686800267 34.5225396469
3 1.7303525796 47.0852888628
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -198.004069426576109
@@ 3 2 -197.430685995714384
@@ 3 3 -196.969013442825002
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.9200 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7672 %
Double Excitation Contribution : 2.2328 %
||T1||/||T2|| : 6.6172
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 18 | | 0.968936 |
+-----------------------------------------------------------------------------+
| 5 5 7 5 | 6 2 1 2 | 23 27 | 621 | -0.036575 |
| 5 5 7 5 | 3 4 1 2 | 20 29 | 664 | -0.032795 |
| 7 5 1 1 | 2 6 3 2 | 6 12 | 1363 | -0.036823 |
| 5 5 3 1 | 6 6 1 2 | 13 12 | 1370 | -0.039241 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9717
Printed all single excitations greater than 0.197755
Printed all double excitations greater than 0.029885
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 34.5225 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3691 %
Double Excitation Contribution : 3.6309 %
||T1||/||T2|| : 5.1518
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 2 1 | 19 | | 0.958395 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 2 3 3 2 | 6 28 | 627 | -0.053865 |
| 1 5 3 5 | 1 2 1 2 | 8 27 | 606 | 0.043128 |
| 1 5 3 5 | 1 3 1 2 | 8 28 | 629 | -0.072444 |
| 7 5 5 5 | 1 2 2 2 | 15 27 | 613 | -0.038444 |
| 5 5 7 5 | 6 2 1 2 | 23 27 | 621 | -0.050497 |
| 3 1 5 5 | 2 2 2 2 | 17 29 | 1765 | 0.040073 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9665
Printed all single excitations greater than 0.196336
Printed all double excitations greater than 0.038110
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 47.0853 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7172 %
Double Excitation Contribution : 2.2828 %
||T1||/||T2|| : 6.5426
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 5 | | 0.979185 |
+-----------------------------------------------------------------------------+
| 7 1 1 5 | 1 3 1 1 | 1 25 | 1657 | 0.040347 |
| 7 1 1 5 | 2 3 1 1 | 2 25 | 1658 | -0.049538 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9813
Printed all single excitations greater than 0.197704
Printed all double excitations greater than 0.030218
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 4485
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 0.6264187867 17.0457222826
2 1.2334568726 33.5640688656
3 1.6989583453 46.2310082919
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -198.072947235698877
@@ 3 2 -197.465909149890791
@@ 3 3 -197.000407677101407
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.0457 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3125 %
Double Excitation Contribution (+/-): 0.1650 % / 0.5225 %
||T1||/||T2|| : 12.0190
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 18 | | 0.967791 |
| 5 7 | 2 1 | 19 | | -0.228463 |
+-----------------------------------------------------------------------------+
| 5 5 3 1 | 6 6 1 2 | 13 12 | (-) 1370 | 0.020094 |
| 5 5 3 1 | 4 1 1 3 | 11 13 | (-) 1391 | 0.023546 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9949
Printed all single excitations greater than 0.199311
Printed all double excitations greater than 0.016583
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 33.5641 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9341 %
Double Excitation Contribution (+/-): 0.2319 % / 0.8340 %
||T1||/||T2|| : 9.6344
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 18 | | 0.216304 |
| 5 7 | 2 1 | 19 | | 0.959239 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 2 3 3 2 | 6 28 | (-) 627 | 0.028663 |
| 1 5 3 5 | 1 2 1 2 | 8 27 | (-) 606 | -0.021802 |
| 1 5 3 5 | 1 3 1 2 | 8 28 | (-) 629 | 0.021693 |
| 7 5 5 5 | 1 2 2 2 | 15 27 | (-) 613 | 0.021314 |
| 5 5 7 5 | 6 2 1 2 | 23 27 | (-) 621 | 0.022968 |
| 7 5 6 6 | 1 5 1 1 | 10 21 | (+) 1075 | 0.020808 |
| 7 5 1 1 | 1 3 1 3 | 1 15 | (-) 1427 | 0.020679 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9852
Printed all single excitations greater than 0.198931
Printed all double excitations greater than 0.020648
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 46.2310 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3539 %
Double Excitation Contribution (+/-): 0.1406 % / 0.5055 %
||T1||/||T2|| : 12.4006
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 5 | | 0.962692 |
+-----------------------------------------------------------------------------+
| 7 1 1 5 | 2 3 1 1 | 2 25 | (-) 1658 | 0.022174 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9629
Printed all single excitations greater than 0.199353
Printed all double excitations greater than 0.016076
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1994
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 1.4429152118 39.2637202095
2 1.4473276496 39.3837887510
3 1.5355613438 41.7847497052
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -197.256450810690183
@@ 4 2 -197.252038372844737
@@ 4 3 -197.163804678608585
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 39.2637 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1773 %
Double Excitation Contribution : 1.8227 %
||T1||/||T2|| : 7.3391
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 12 | | 0.687260 |
| 7 6 | 1 1 | 10 | | -0.687260 |
+-----------------------------------------------------------------------------+
| 7 2 5 1 | 1 2 2 3 | 15 6 | 130 | 0.011402 |
| 8 2 6 1 | 1 2 1 3 | 17 6 | 132 | 0.005581 |
| 5 2 7 1 | 2 2 1 3 | 19 6 | 134 | -0.005775 |
| 7 1 5 2 | 1 1 2 1 | 15 7 | 153 | 0.009926 |
| 7 1 5 2 | 1 4 2 1 | 15 10 | 222 | 0.009926 |
| 8 1 6 2 | 1 1 1 1 | 17 7 | 155 | 0.005647 |
| 8 1 6 2 | 1 4 1 1 | 17 10 | 224 | 0.005647 |
| 5 1 7 2 | 2 1 1 1 | 19 7 | 157 | -0.006475 |
| 5 1 7 2 | 2 4 1 1 | 19 10 | 226 | -0.006475 |
| 3 6 1 5 | 2 1 3 2 | 6 15 | 328 | -0.011402 |
| 1 6 3 5 | 2 1 1 2 | 9 15 | 331 | 0.009926 |
| 1 6 3 5 | 5 1 1 2 | 12 15 | 334 | -0.009926 |
| 8 6 6 5 | 1 1 1 2 | 17 15 | 339 | 0.012735 |
| 5 6 7 5 | 3 1 1 2 | 20 15 | 342 | 0.011711 |
| 5 6 7 5 | 6 1 1 2 | 23 15 | 345 | -0.011711 |
| 3 5 1 6 | 2 2 3 1 | 6 18 | 397 | -0.005581 |
| 3 5 1 6 | 2 4 3 1 | 6 20 | 443 | 0.005775 |
| 1 5 3 6 | 2 2 1 1 | 9 18 | 400 | 0.005647 |
| 1 5 3 6 | 5 2 1 1 | 12 18 | 403 | -0.005647 |
| 1 5 3 6 | 2 4 1 1 | 9 20 | 446 | -0.006475 |
| 1 5 3 6 | 5 4 1 1 | 12 20 | 449 | 0.006475 |
| 7 5 5 6 | 1 1 2 1 | 15 17 | 383 | 0.011711 |
| 7 5 5 6 | 1 2 2 1 | 15 18 | 406 | -0.012735 |
| 7 5 5 6 | 1 5 2 1 | 15 21 | 475 | 0.011711 |
| 8 5 6 6 | 1 1 1 1 | 17 17 | 385 | 0.007635 |
| 8 5 6 6 | 1 4 1 1 | 17 20 | 454 | -0.005546 |
| 8 5 6 6 | 1 5 1 1 | 17 21 | 477 | 0.007635 |
| 5 5 7 6 | 2 1 1 1 | 19 17 | 387 | -0.007527 |
| 5 5 7 6 | 2 2 1 1 | 19 18 | 410 | 0.005546 |
| 5 5 7 6 | 3 2 1 1 | 20 18 | 411 | 0.007635 |
| 5 5 7 6 | 6 2 1 1 | 23 18 | 414 | -0.007635 |
| 5 5 7 6 | 3 4 1 1 | 20 20 | 457 | -0.007527 |
| 5 5 7 6 | 6 4 1 1 | 23 20 | 460 | 0.007527 |
| 5 5 7 6 | 2 5 1 1 | 19 21 | 479 | -0.007527 |
| 4 1 1 1 | 1 1 2 2 | 2 6 | 596 | 0.006294 |
| 3 1 2 1 | 1 1 1 2 | 4 6 | 598 | -0.006294 |
| 8 1 5 1 | 1 1 2 3 | 9 11 | 668 | 0.006858 |
| 6 2 7 2 | 1 1 1 1 | 12 16 | 736 | -0.006858 |
| 4 5 1 5 | 1 6 2 1 | 2 25 | 843 | -0.007716 |
| 4 5 1 5 | 1 1 1 2 | 1 26 | 855 | -0.010314 |
| 4 5 1 5 | 1 1 2 2 | 2 26 | 856 | 0.011870 |
| 4 5 1 5 | 1 2 3 2 | 3 27 | 870 | 0.013553 |
| 4 5 1 5 | 1 6 3 2 | 3 31 | 922 | 0.006294 |
| 3 5 2 5 | 1 2 1 2 | 4 27 | 871 | 0.005618 |
| 3 5 2 5 | 2 2 1 2 | 5 27 | 872 | -0.006586 |
| 2 5 3 5 | 1 1 1 2 | 6 26 | 860 | 0.018458 |
| 2 5 3 5 | 1 2 1 2 | 6 27 | 873 | 0.007716 |
| 2 5 3 5 | 1 6 1 2 | 6 31 | 925 | 0.010314 |
| 2 5 3 5 | 2 6 1 2 | 7 31 | 926 | -0.011870 |
| 8 5 5 5 | 1 1 1 2 | 8 26 | 862 | 0.013868 |
| 8 5 5 5 | 1 2 2 2 | 9 27 | 876 | 0.023253 |
| 7 5 6 5 | 2 6 1 1 | 11 25 | 852 | 0.006294 |
| 7 5 6 5 | 2 2 1 2 | 11 27 | 878 | 0.023253 |
| 7 5 6 5 | 2 6 1 2 | 11 31 | 930 | -0.013868 |
| 6 5 7 5 | 2 5 1 1 | 13 24 | 841 | 0.007716 |
| 6 5 7 5 | 2 6 1 2 | 13 31 | 932 | -0.018458 |
| 4 6 1 6 | 1 2 1 1 | 1 33 | 946 | -0.023253 |
| 4 6 1 6 | 1 2 3 1 | 3 33 | 948 | -0.023253 |
| 8 6 5 6 | 1 1 1 1 | 8 32 | 940 | -0.013553 |
| 8 6 5 6 | 1 1 2 1 | 9 32 | 941 | -0.005618 |
| 7 6 6 6 | 1 1 1 1 | 10 32 | 942 | 0.006586 |
| 7 6 6 6 | 2 1 1 1 | 11 32 | 943 | 0.007716 |
| 8 6 2 1 | 1 1 1 2 | 7 3 | 1037 | 0.007122 |
| 3 6 5 1 | 2 1 2 3 | 17 5 | 1093 | -0.007155 |
| 1 6 7 1 | 2 1 1 2 | 20 3 | 1050 | 0.007425 |
| 1 6 7 1 | 5 1 1 2 | 23 3 | 1053 | -0.007425 |
| 1 6 7 1 | 1 1 1 3 | 19 5 | 1095 | 0.006755 |
| 1 6 7 1 | 2 1 1 3 | 20 5 | 1096 | 0.006328 |
| 1 6 7 1 | 5 1 1 3 | 23 5 | 1099 | -0.006328 |
| 7 5 1 2 | 1 2 2 1 | 3 8 | 1148 | -0.007122 |
| 7 2 1 5 | 1 2 3 2 | 5 17 | 1357 | 0.007155 |
| 7 1 1 6 | 1 1 2 1 | 3 18 | 1378 | 0.007425 |
| 7 1 1 6 | 1 1 3 1 | 5 18 | 1380 | 0.006328 |
| 7 1 1 6 | 1 3 3 1 | 5 20 | 1426 | -0.006755 |
| 7 1 1 6 | 1 4 2 1 | 3 21 | 1447 | 0.007425 |
| 7 1 1 6 | 1 4 3 1 | 5 21 | 1449 | 0.006328 |
| 1 1 7 6 | 1 1 1 1 | 19 18 | 1394 | 0.007470 |
| 1 1 7 6 | 2 3 1 1 | 20 20 | 1441 | 0.007470 |
| 1 1 7 6 | 5 3 1 1 | 23 20 | 1444 | -0.007470 |
| 1 1 7 6 | 1 4 1 1 | 19 21 | 1463 | 0.007470 |
| 8 5 1 1 | 1 6 1 2 | 1 12 | 1657 | -0.009246 |
| 8 5 1 1 | 1 5 1 3 | 1 17 | 1722 | -0.012387 |
| 7 5 2 1 | 1 4 1 2 | 4 10 | 1634 | -0.015151 |
| 7 5 2 1 | 2 4 1 2 | 5 10 | 1635 | 0.023190 |
| 7 5 2 1 | 2 3 1 3 | 5 15 | 1700 | -0.014890 |
| 7 5 2 1 | 1 4 1 3 | 4 16 | 1712 | -0.013496 |
| 7 5 2 1 | 2 5 1 3 | 5 17 | 1726 | -0.018329 |
| 6 5 3 1 | 2 5 1 2 | 7 11 | 1650 | 0.012387 |
| 6 5 3 1 | 1 3 1 3 | 6 15 | 1701 | 0.009375 |
| 6 5 3 1 | 2 3 1 3 | 7 15 | 1702 | 0.006406 |
| 6 5 3 1 | 1 4 1 3 | 6 16 | 1714 | -0.013496 |
| 6 5 3 1 | 1 5 1 3 | 6 17 | 1727 | 0.009246 |
| 6 5 3 1 | 2 5 1 3 | 7 17 | 1728 | -0.022610 |
| 4 5 5 1 | 1 5 1 3 | 8 17 | 1729 | 0.011229 |
| 3 5 6 1 | 2 3 1 2 | 11 9 | 1628 | 0.014890 |
| 3 5 6 1 | 1 4 1 2 | 10 10 | 1640 | 0.013496 |
| 3 5 6 1 | 2 5 1 2 | 11 11 | 1654 | 0.022610 |
| 3 5 6 1 | 2 3 1 3 | 11 15 | 1706 | 0.015151 |
| 2 5 7 1 | 1 3 1 2 | 12 9 | 1629 | -0.009375 |
| 2 5 7 1 | 2 3 1 2 | 13 9 | 1630 | -0.006406 |
| 2 5 7 1 | 1 4 1 2 | 12 10 | 1642 | 0.013496 |
| 2 5 7 1 | 1 5 1 2 | 12 11 | 1655 | -0.011229 |
| 2 5 7 1 | 2 5 1 2 | 13 11 | 1656 | 0.018329 |
| 2 5 7 1 | 1 3 1 3 | 12 15 | 1707 | -0.023190 |
| 8 1 1 5 | 1 5 1 2 | 1 32 | 1917 | -0.007170 |
| 7 1 2 5 | 2 5 1 1 | 5 27 | 1856 | -0.005948 |
| 6 1 3 5 | 1 4 1 1 | 6 26 | 1844 | -0.009260 |
| 6 1 3 5 | 2 4 1 1 | 7 26 | 1845 | 0.007170 |
| 6 1 3 5 | 1 1 1 2 | 6 28 | 1870 | -0.008833 |
| 6 1 3 5 | 2 1 1 2 | 7 28 | 1871 | 0.006525 |
| 6 1 3 5 | 1 5 1 2 | 6 32 | 1922 | -0.019784 |
| 6 1 3 5 | 2 5 1 2 | 7 32 | 1923 | 0.016370 |
| 4 1 5 5 | 1 1 1 2 | 8 28 | 1872 | -0.008833 |
| 4 1 5 5 | 1 1 2 2 | 9 28 | 1873 | 0.008365 |
| 2 1 7 5 | 1 4 1 1 | 12 26 | 1850 | 0.019784 |
| 2 1 7 5 | 2 4 1 1 | 13 26 | 1851 | -0.016370 |
| 2 1 7 5 | 2 4 1 2 | 13 31 | 1916 | 0.009260 |
| 8 2 1 6 | 1 1 1 1 | 1 33 | 1930 | 0.005948 |
| 8 2 1 6 | 1 2 1 1 | 1 34 | 1943 | -0.008365 |
| 8 2 1 6 | 1 2 2 1 | 2 34 | 1944 | 0.008833 |
| 8 2 1 6 | 1 2 3 1 | 3 34 | 1945 | -0.006525 |
| 2 2 7 6 | 2 1 1 1 | 13 33 | 1942 | 0.008833 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9800
Printed all single excitations greater than 0.198169
Printed all double excitations greater than 0.005400
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 39.3838 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9818 %
Double Excitation Contribution : 9.0182 %
||T1||/||T2|| : 3.1763
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 12 | | 0.666125 |
| 7 6 | 1 1 | 10 | | 0.666125 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 17 18 | 408 | 0.235039 |
| 8 5 6 6 | 1 3 1 1 | 17 19 | 431 | -0.082379 |
| 5 5 7 6 | 1 2 1 1 | 18 18 | 409 | -0.082379 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9779
Printed all single excitations greater than 0.190769
Printed all double excitations greater than 0.060061
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 41.7847 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 8.6504 %
Double Excitation Contribution : 91.3496 %
||T1||/||T2|| : 0.3077
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 12 | | 0.200662 |
| 7 6 | 1 1 | 10 | | 0.200662 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 17 18 | 408 | -0.873547 |
| 8 5 6 6 | 1 3 1 1 | 17 19 | 431 | 0.226633 |
| 5 5 7 6 | 1 2 1 1 | 18 18 | 409 | 0.226633 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9728
Printed all single excitations greater than 0.058823
Printed all double excitations greater than 0.191154
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3975
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 1.3991908578 38.0739200155
2 1.4323790256 38.9770160005
3 1.5003873554 40.8276167903
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -197.300175164617315
@@ 4 2 -197.266986996826603
@@ 4 3 -197.198978667092859
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 38.0739 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4972 %
Double Excitation Contribution (+/-): 0.1211 % / 0.3817 %
||T1||/||T2|| : 14.0675
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 12 | | 0.679937 |
| 7 6 | 1 1 | 10 | | 0.679937 |
+-----------------------------------------------------------------------------+
| 7 2 5 1 | 1 2 2 3 | 15 6 | (-) 130 | 0.005473 |
| 8 2 6 1 | 1 1 1 2 | 17 3 | (+) 63 | -0.003797 |
| 8 2 6 1 | 1 1 1 2 | 17 3 | (-) 63 | 0.004195 |
| 8 2 6 1 | 1 1 1 3 | 17 5 | (+) 109 | 0.006010 |
| 5 2 7 1 | 1 1 1 2 | 18 3 | (-) 64 | -0.002920 |
| 5 2 7 1 | 1 1 1 3 | 18 5 | (+) 110 | -0.006225 |
| 7 1 5 2 | 1 1 2 1 | 15 7 | (-) 153 | 0.004951 |
| 7 1 5 2 | 1 3 2 1 | 15 9 | (+) 199 | 0.004699 |
| 7 1 5 2 | 1 4 2 1 | 15 10 | (-) 222 | 0.004384 |
| 8 1 6 2 | 1 4 1 1 | 17 10 | (-) 224 | -0.002846 |
| 5 1 7 2 | 2 4 1 1 | 19 10 | (-) 226 | 0.003259 |
| 3 6 1 5 | 2 1 3 2 | 6 15 | (-) 328 | -0.005473 |
| 1 6 3 5 | 1 1 1 2 | 8 15 | (+) 330 | 0.004699 |
| 1 6 3 5 | 2 1 1 2 | 9 15 | (-) 331 | 0.004384 |
| 1 6 3 5 | 5 1 1 2 | 12 15 | (-) 334 | -0.004951 |
| 8 6 6 5 | 1 1 1 2 | 17 15 | (-) 339 | 0.007043 |
| 5 6 7 5 | 1 1 1 2 | 18 15 | (-) 340 | -0.002999 |
| 5 6 7 5 | 3 1 1 2 | 20 15 | (-) 342 | 0.003961 |
| 5 6 7 5 | 6 1 1 2 | 23 15 | (-) 345 | -0.005753 |
| 3 5 1 6 | 1 2 2 1 | 3 18 | (+) 394 | -0.003797 |
| 3 5 1 6 | 1 2 2 1 | 3 18 | (-) 394 | -0.004195 |
| 3 5 1 6 | 1 2 3 1 | 5 18 | (+) 396 | 0.006010 |
| 3 5 1 6 | 1 3 2 1 | 3 19 | (-) 417 | 0.002920 |
| 3 5 1 6 | 1 3 3 1 | 5 19 | (+) 419 | -0.006225 |
| 1 5 3 6 | 2 2 1 1 | 9 18 | (-) 400 | -0.002846 |
| 1 5 3 6 | 2 4 1 1 | 9 20 | (-) 446 | 0.003259 |
| 7 5 5 6 | 1 1 2 1 | 15 17 | (-) 383 | 0.005753 |
| 7 5 5 6 | 1 2 2 1 | 15 18 | (-) 406 | -0.007043 |
| 7 5 5 6 | 1 3 2 1 | 15 19 | (-) 429 | 0.002999 |
| 7 5 5 6 | 1 5 2 1 | 15 21 | (-) 475 | 0.003961 |
| 8 5 6 6 | 1 5 1 1 | 17 21 | (-) 477 | -0.003730 |
| 5 5 7 6 | 3 2 1 1 | 20 18 | (-) 411 | -0.003730 |
| 5 5 7 6 | 3 4 1 1 | 20 20 | (-) 457 | 0.003700 |
| 5 5 7 6 | 2 5 1 1 | 19 21 | (+) 479 | 0.004051 |
| 5 5 7 6 | 2 5 1 1 | 19 21 | (-) 479 | 0.003700 |
| 3 1 2 1 | 2 4 1 3 | 5 14 | (+) 703 | -0.003960 |
| 2 1 3 1 | 2 1 1 3 | 7 11 | (+) 666 | -0.003628 |
| 8 1 5 1 | 1 1 2 3 | 9 11 | (+) 668 | 0.004133 |
| 4 2 1 2 | 1 2 1 1 | 1 17 | (+) 738 | -0.003628 |
| 6 2 7 2 | 1 1 1 1 | 12 16 | (+) 736 | 0.004133 |
| 8 3 5 3 | 1 2 1 1 | 8 19 | (+) 771 | -0.003960 |
| 4 5 1 5 | 1 1 1 2 | 1 26 | (+) 855 | 0.003525 |
| 4 5 1 5 | 1 1 1 2 | 1 26 | (-) 855 | -0.005215 |
| 4 5 1 5 | 1 1 2 2 | 2 26 | (-) 856 | 0.006064 |
| 4 5 1 5 | 1 2 3 2 | 3 27 | (-) 870 | 0.006709 |
| 4 5 1 5 | 1 6 3 2 | 3 31 | (-) 922 | -0.003107 |
| 3 5 2 5 | 1 2 1 2 | 4 27 | (-) 871 | 0.003092 |
| 3 5 2 5 | 2 2 1 2 | 5 27 | (-) 872 | -0.003414 |
| 2 5 3 5 | 1 1 1 2 | 6 26 | (-) 860 | 0.009271 |
| 2 5 3 5 | 2 1 1 2 | 7 26 | (+) 861 | -0.005157 |
| 2 5 3 5 | 1 2 1 2 | 6 27 | (-) 873 | 0.003810 |
| 2 5 3 5 | 1 6 1 2 | 6 31 | (+) 925 | 0.003525 |
| 2 5 3 5 | 1 6 1 2 | 6 31 | (-) 925 | -0.005215 |
| 2 5 3 5 | 2 6 1 2 | 7 31 | (-) 926 | 0.006064 |
| 8 5 5 5 | 1 1 1 2 | 8 26 | (+) 862 | -0.007553 |
| 8 5 5 5 | 1 1 1 2 | 8 26 | (-) 862 | 0.006152 |
| 8 5 5 5 | 1 2 2 2 | 9 27 | (-) 876 | 0.011376 |
| 7 5 6 5 | 2 6 1 1 | 11 25 | (-) 852 | 0.003107 |
| 7 5 6 5 | 2 2 1 2 | 11 27 | (-) 878 | 0.007251 |
| 7 5 6 5 | 2 6 1 2 | 11 31 | (+) 930 | -0.007553 |
| 7 5 6 5 | 2 6 1 2 | 11 31 | (-) 930 | 0.006152 |
| 6 5 7 5 | 2 6 1 2 | 13 31 | (-) 932 | 0.009271 |
| 4 6 1 6 | 1 1 1 1 | 1 32 | (+) 933 | -0.005157 |
| 4 6 1 6 | 1 2 1 1 | 1 33 | (-) 946 | 0.007251 |
| 4 6 1 6 | 1 2 3 1 | 3 33 | (-) 948 | 0.011376 |
| 8 6 5 6 | 1 1 1 1 | 8 32 | (-) 940 | 0.006709 |
| 8 6 5 6 | 1 1 2 1 | 9 32 | (-) 941 | 0.003092 |
| 7 6 6 6 | 1 1 1 1 | 10 32 | (-) 942 | -0.003414 |
| 7 6 6 6 | 2 1 1 1 | 11 32 | (-) 943 | -0.003810 |
| 8 6 2 1 | 1 1 1 2 | 7 3 | (-) 1037 | 0.004245 |
| 3 6 5 1 | 2 1 2 3 | 17 5 | (-) 1093 | -0.003463 |
| 1 6 7 1 | 5 1 1 2 | 23 3 | (-) 1053 | -0.003645 |
| 1 6 7 1 | 5 1 1 3 | 23 5 | (-) 1099 | -0.003155 |
| 7 5 1 2 | 1 2 2 1 | 3 8 | (-) 1148 | -0.004245 |
| 7 2 1 5 | 1 2 3 2 | 5 17 | (-) 1357 | 0.003463 |
| 7 1 1 6 | 1 1 2 1 | 3 18 | (-) 1378 | 0.003645 |
| 7 1 1 6 | 1 1 3 1 | 5 18 | (-) 1380 | 0.003155 |
| 1 1 7 6 | 2 3 1 1 | 20 20 | (-) 1441 | -0.003642 |
| 1 1 7 6 | 1 4 1 1 | 19 21 | (+) 1463 | -0.003208 |
| 1 1 7 6 | 1 4 1 1 | 19 21 | (-) 1463 | -0.003642 |
| 8 5 1 1 | 1 6 1 2 | 1 12 | (-) 1657 | -0.004194 |
| 8 5 1 1 | 1 5 1 3 | 1 17 | (-) 1722 | 0.006018 |
| 7 5 2 1 | 1 4 1 2 | 4 10 | (+) 1634 | 0.007869 |
| 7 5 2 1 | 1 4 1 2 | 4 10 | (-) 1634 | -0.006825 |
| 7 5 2 1 | 2 4 1 2 | 5 10 | (+) 1635 | -0.009361 |
| 7 5 2 1 | 2 4 1 2 | 5 10 | (-) 1635 | 0.010937 |
| 7 5 2 1 | 2 3 1 3 | 5 15 | (+) 1700 | -0.003583 |
| 7 5 2 1 | 2 3 1 3 | 5 15 | (-) 1700 | 0.006993 |
| 7 5 2 1 | 1 4 1 3 | 4 16 | (-) 1712 | 0.003984 |
| 7 5 2 1 | 2 5 1 3 | 5 17 | (-) 1726 | 0.007677 |
| 6 5 3 1 | 2 5 1 2 | 7 11 | (-) 1650 | 0.006018 |
| 6 5 3 1 | 1 3 1 3 | 6 15 | (-) 1701 | -0.004278 |
| 6 5 3 1 | 2 3 1 3 | 7 15 | (-) 1702 | -0.003082 |
| 6 5 3 1 | 1 4 1 3 | 6 16 | (-) 1714 | 0.006642 |
| 6 5 3 1 | 1 5 1 3 | 6 17 | (-) 1727 | -0.004194 |
| 6 5 3 1 | 2 5 1 3 | 7 17 | (-) 1728 | 0.011338 |
| 4 5 5 1 | 1 5 1 3 | 8 17 | (-) 1729 | -0.005459 |
| 3 5 6 1 | 2 3 1 2 | 11 9 | (+) 1628 | -0.003583 |
| 3 5 6 1 | 2 3 1 2 | 11 9 | (-) 1628 | 0.006993 |
| 3 5 6 1 | 1 4 1 2 | 10 10 | (-) 1640 | 0.006642 |
| 3 5 6 1 | 2 5 1 2 | 11 11 | (-) 1654 | 0.011338 |
| 3 5 6 1 | 2 3 1 3 | 11 15 | (+) 1706 | 0.007869 |
| 3 5 6 1 | 2 3 1 3 | 11 15 | (-) 1706 | -0.006825 |
| 2 5 7 1 | 1 3 1 2 | 12 9 | (-) 1629 | -0.004278 |
| 2 5 7 1 | 2 3 1 2 | 13 9 | (-) 1630 | -0.003082 |
| 2 5 7 1 | 1 4 1 2 | 12 10 | (-) 1642 | 0.003984 |
| 2 5 7 1 | 1 5 1 2 | 12 11 | (-) 1655 | -0.005459 |
| 2 5 7 1 | 2 5 1 2 | 13 11 | (-) 1656 | 0.007677 |
| 2 5 7 1 | 1 3 1 3 | 12 15 | (+) 1707 | -0.009361 |
| 2 5 7 1 | 1 3 1 3 | 12 15 | (-) 1707 | 0.010937 |
| 8 1 1 5 | 1 5 1 2 | 1 32 | (-) 1917 | 0.003038 |
| 6 1 3 5 | 1 4 1 1 | 6 26 | (-) 1844 | -0.003598 |
| 6 1 3 5 | 2 4 1 1 | 7 26 | (-) 1845 | 0.003038 |
| 6 1 3 5 | 2 5 1 1 | 7 27 | (-) 1858 | -0.003935 |
| 6 1 3 5 | 1 5 1 2 | 6 32 | (-) 1922 | 0.008547 |
| 6 1 3 5 | 2 5 1 2 | 7 32 | (-) 1923 | -0.006362 |
| 4 1 5 5 | 1 1 1 2 | 8 28 | (-) 1872 | -0.004651 |
| 4 1 5 5 | 1 1 2 2 | 9 28 | (-) 1873 | 0.003619 |
| 2 1 7 5 | 1 4 1 1 | 12 26 | (-) 1850 | 0.008547 |
| 2 1 7 5 | 2 4 1 1 | 13 26 | (-) 1851 | -0.006362 |
| 2 1 7 5 | 2 4 1 2 | 13 31 | (-) 1916 | -0.003598 |
| 2 1 7 5 | 1 5 1 2 | 12 32 | (-) 1928 | -0.003935 |
| 8 2 1 6 | 1 2 1 1 | 1 34 | (-) 1943 | 0.003619 |
| 2 2 7 6 | 2 1 1 1 | 13 33 | (-) 1942 | -0.004651 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9636
Printed all single excitations greater than 0.199497
Printed all double excitations greater than 0.002836
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 38.9770 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6712 %
Double Excitation Contribution (+/-): 0.1552 % / 4.1736 %
||T1||/||T2|| : 4.7012
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 12 | | 0.679164 |
| 7 6 | 1 1 | 10 | | -0.679164 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 17 18 | (-) 408 | -0.172360 |
| 8 5 6 6 | 1 3 1 1 | 17 19 | (-) 431 | 0.055866 |
| 5 5 7 6 | 1 2 1 1 | 18 18 | (-) 409 | 0.055866 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9790
Printed all single excitations greater than 0.195623
Printed all double excitations greater than 0.041611
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 40.8276 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 44.2957 %
Double Excitation Contribution (+/-): 0.2572 % / 55.4471 %
||T1||/||T2|| : 0.8917
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 12 | | 0.454620 |
| 7 6 | 1 1 | 10 | | -0.454620 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 17 18 | (-) 408 | 0.685413 |
| 8 5 6 6 | 1 3 1 1 | 17 19 | (-) 431 | -0.174490 |
| 5 5 7 6 | 1 2 1 1 | 18 18 | (-) 409 | -0.174490 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9716
Printed all single excitations greater than 0.133110
Printed all double excitations greater than 0.149271
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2523
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 1.1781377574 32.0587591701
2 1.2664970022 34.4631365280
3 1.3801674624 37.5562670936
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -197.521228265003401
@@ 5 2 -197.432869020235586
@@ 5 3 -197.319198560042082
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 32.0588 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3964 %
Double Excitation Contribution : 2.6036 %
||T1||/||T2|| : 6.1163
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 13 | | 0.941570 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 2 3 3 3 | 14 13 | 446 | 0.042634 |
| 5 1 1 1 | 3 3 3 3 | 15 13 | 447 | -0.038248 |
| 5 1 1 1 | 1 4 3 3 | 13 14 | 481 | -0.070270 |
| 3 1 7 1 | 2 2 1 3 | 36 12 | 432 | -0.039430 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9467
Printed all single excitations greater than 0.197379
Printed all double excitations greater than 0.032271
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 34.4631 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9925 %
Double Excitation Contribution : 2.0075 %
||T1||/||T2|| : 6.9867
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 33 | | -0.697434 |
| 3 7 | 1 1 | 35 | | 0.697434 |
+-----------------------------------------------------------------------------+
| 6 6 2 6 | 2 1 1 1 | 20 32 | 1136 | 0.044200 |
| 6 7 2 7 | 2 1 1 1 | 20 34 | 1208 | -0.044200 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9883
Printed all single excitations greater than 0.197982
Printed all double excitations greater than 0.028337
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 37.5563 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3653 %
Double Excitation Contribution : 2.6347 %
||T1||/||T2|| : 6.0791
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 33 | | 0.645859 |
| 3 7 | 1 1 | 35 | | 0.645859 |
| 5 1 | 1 3 | 13 | | -0.248866 |
| 5 1 | 2 3 | 14 | | -0.225666 |
+-----------------------------------------------------------------------------+
| 6 6 2 6 | 2 1 1 1 | 20 32 | 1136 | -0.042768 |
| 6 7 2 7 | 2 1 1 1 | 20 34 | 1208 | -0.042768 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9751
Printed all single excitations greater than 0.197348
Printed all double excitations greater than 0.032463
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 5010
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 1.0719260160 29.1685906653
2 1.1656183284 31.7180881754
3 1.2227103889 33.2716421689
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -197.627440006475410
@@ 5 2 -197.533747694080716
@@ 5 3 -197.476655633582567
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 29.1686 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3483 %
Double Excitation Contribution (+/-): 0.1656 % / 0.4860 %
||T1||/||T2|| : 12.3473
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 13 | | 0.965714 |
| 5 1 | 2 3 | 14 | | -0.227390 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 2 3 3 3 | 14 13 | (-) 446 | 0.016453 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9923
Printed all single excitations greater than 0.199347
Printed all double excitations greater than 0.016145
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 31.7181 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5196 %
Double Excitation Contribution (+/-): 0.1435 % / 0.3369 %
||T1||/||T2|| : 14.3930
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 33 | | 0.686944 |
| 3 7 | 1 1 | 35 | | 0.686944 |
+-----------------------------------------------------------------------------+
| 3 6 7 6 | 2 1 1 1 | 36 32 | (-) 1152 | 0.014271 |
| 3 7 7 7 | 2 1 1 1 | 36 34 | (-) 1224 | 0.014271 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9717
Printed all single excitations greater than 0.199519
Printed all double excitations greater than 0.013862
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 33.2716 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4052 %
Double Excitation Contribution (+/-): 0.1543 % / 0.4404 %
||T1||/||T2|| : 12.9281
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 33 | | -0.698866 |
| 3 7 | 1 1 | 35 | | 0.698866 |
+-----------------------------------------------------------------------------+
| 7 6 3 6 | 2 1 1 1 | 22 32 | (-) 1138 | -0.015468 |
| 3 6 7 6 | 2 1 1 1 | 36 32 | (-) 1152 | -0.015451 |
| 5 7 1 7 | 6 1 3 1 | 18 34 | (-) 1206 | 0.015468 |
| 3 7 7 7 | 2 1 1 1 | 36 34 | (-) 1224 | 0.015451 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9888
Printed all single excitations greater than 0.199404
Printed all double excitations greater than 0.015424
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2254
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 1.1698777952 31.8339941630
2 1.2703973620 34.5692707154
3 1.4393818337 39.1675721019
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -197.529488227282229
@@ 6 2 -197.428968660493837
@@ 6 3 -197.259984188738798
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 31.8340 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6310 %
Double Excitation Contribution : 4.3690 %
||T1||/||T2|| : 4.6785
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 18 | | -0.212870 |
| 5 2 | 1 1 | 7 | | 0.935133 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 5 1 2 3 | 11 5 | 155 | -0.062043 |
| 5 1 1 2 | 5 3 1 1 | 5 9 | 293 | 0.057124 |
| 1 1 5 2 | 1 3 2 1 | 28 9 | 316 | -0.062959 |
| 2 5 6 6 | 1 5 1 1 | 33 21 | 753 | -0.081044 |
| 5 8 1 7 | 1 1 2 1 | 7 23 | 799 | -0.052358 |
| 6 1 1 1 | 2 1 3 3 | 6 11 | 1064 | -0.042004 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9705
Printed all single excitations greater than 0.195582
Printed all double excitations greater than 0.041804
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 34.5693 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4082 %
Double Excitation Contribution : 2.5918 %
||T1||/||T2|| : 6.1306
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 18 | | 0.952673 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 5 3 1 1 | 5 9 | 293 | 0.051747 |
| 5 1 1 2 | 6 3 3 1 | 18 9 | 306 | -0.033955 |
| 1 5 5 6 | 1 5 1 1 | 23 21 | 743 | -0.041047 |
| 6 5 1 5 | 2 3 3 2 | 6 28 | 1455 | -0.045462 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9566
Printed all single excitations greater than 0.197391
Printed all double excitations greater than 0.032198
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 39.1676 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1955 %
Double Excitation Contribution : 2.8045 %
||T1||/||T2|| : 5.8870
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 2 1 | 19 | | 0.966933 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 5 3 1 1 | 5 9 | 293 | -0.045949 |
| 5 1 1 2 | 6 3 1 1 | 6 9 | 294 | -0.033619 |
| 1 1 5 2 | 2 3 2 1 | 29 9 | 317 | 0.035339 |
| 1 5 5 6 | 2 5 1 1 | 24 21 | 744 | -0.041980 |
| 1 5 6 5 | 1 4 1 2 | 18 29 | 1490 | -0.041750 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9711
Printed all single excitations greater than 0.197176
Printed all double excitations greater than 0.033493
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 4485
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 1.1125629565 30.2743780658
2 1.2588970881 34.2563323455
3 1.3899870537 37.8234717652
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -197.586803065995753
@@ 6 2 -197.440468934334433
@@ 6 3 -197.309378968742578
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 30.2744 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9682 %
Double Excitation Contribution (+/-): 0.1935 % / 0.8383 %
||T1||/||T2|| : 9.7937
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 | | 0.956522 |
| 5 2 | 2 1 | 8 | | -0.223757 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 5 3 1 1 | 5 9 | (-) 293 | 0.025582 |
| 1 1 5 2 | 1 3 2 1 | 28 9 | (-) 316 | -0.031411 |
| 3 4 7 3 | 1 1 1 1 | 35 12 | (-) 431 | -0.023706 |
| 2 5 6 6 | 1 5 1 1 | 33 21 | (-) 753 | -0.035074 |
| 5 8 1 7 | 1 1 2 1 | 7 23 | (-) 799 | -0.026396 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9844
Printed all single excitations greater than 0.198966
Printed all double excitations greater than 0.020316
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 34.2563 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2351 %
Double Excitation Contribution (+/-): 0.1734 % / 0.5915 %
||T1||/||T2|| : 11.3904
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 18 | | 0.980351 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 5 3 1 1 | 5 9 | (-) 293 | 0.022436 |
| 6 5 1 5 | 2 3 3 2 | 6 28 | (-) 1455 | 0.020231 |
| 8 5 3 5 | 1 2 1 2 | 13 27 | (-) 1439 | 0.018544 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9810
Printed all single excitations greater than 0.199234
Printed all double excitations greater than 0.017491
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 37.8235 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1880 %
Double Excitation Contribution (+/-): 0.2122 % / 0.5998 %
||T1||/||T2|| : 11.0524
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 2 1 | 19 | | 0.966277 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 5 3 1 1 | 5 9 | (-) 293 | -0.025175 |
| 1 5 6 5 | 1 4 1 2 | 18 29 | (-) 1490 | 0.018917 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9668
Printed all single excitations greater than 0.199186
Printed all double excitations greater than 0.018022
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2254
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 1.1698777952 31.8339941630
2 1.2703973620 34.5692707154
3 1.4393818337 39.1675721019
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -197.529488227282229
@@ 7 2 -197.428968660493837
@@ 7 3 -197.259984188738798
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 31.8340 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6310 %
Double Excitation Contribution : 4.3690 %
||T1||/||T2|| : 4.6785
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 19 | | -0.212870 |
| 5 3 | 1 1 | 8 | | 0.935133 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 6 1 2 3 | 12 5 | 156 | -0.062043 |
| 5 1 1 3 | 6 2 1 1 | 6 9 | 294 | 0.057124 |
| 1 1 5 3 | 2 2 2 1 | 29 9 | 317 | -0.062959 |
| 5 5 1 7 | 2 6 2 1 | 8 23 | 800 | -0.081044 |
| 2 5 6 7 | 2 4 1 1 | 34 21 | 754 | -0.052358 |
| 4 1 6 1 | 1 2 1 3 | 18 12 | 1398 | -0.042004 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9705
Printed all single excitations greater than 0.195582
Printed all double excitations greater than 0.041804
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 34.5693 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4082 %
Double Excitation Contribution : 2.5918 %
||T1||/||T2|| : 6.1306
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 19 | | 0.952673 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 2 1 1 | 6 9 | 294 | 0.051747 |
| 6 1 2 3 | 1 2 1 1 | 19 9 | 307 | -0.033955 |
| 2 5 6 7 | 2 5 1 1 | 34 22 | 790 | -0.041047 |
| 1 5 7 5 | 2 4 1 2 | 20 29 | 1791 | -0.045462 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9566
Printed all single excitations greater than 0.197391
Printed all double excitations greater than 0.032198
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 39.1676 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1955 %
Double Excitation Contribution : 2.8045 %
||T1||/||T2|| : 5.8870
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 2 1 | 20 | | 0.966933 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 2 1 1 | 6 9 | 294 | -0.045949 |
| 5 1 1 3 | 1 2 2 1 | 7 9 | 295 | -0.033619 |
| 1 1 5 3 | 3 2 2 1 | 30 9 | 318 | 0.035339 |
| 3 5 7 7 | 1 5 1 1 | 35 22 | 791 | -0.041980 |
| 5 5 3 5 | 2 6 1 2 | 9 31 | 1826 | -0.041750 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9711
Printed all single excitations greater than 0.197176
Printed all double excitations greater than 0.033493
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 4485
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 1.1125629565 30.2743780658
2 1.2588970881 34.2563323455
3 1.3899870537 37.8234717652
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -197.586803065995753
@@ 7 2 -197.440468934334433
@@ 7 3 -197.309378968742550
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 30.2744 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9682 %
Double Excitation Contribution (+/-): 0.1935 % / 0.8383 %
||T1||/||T2|| : 9.7937
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 | | 0.956522 |
| 5 3 | 2 1 | 9 | | -0.223757 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 2 1 1 | 6 9 | (-) 294 | 0.025582 |
| 1 1 5 3 | 2 2 2 1 | 29 9 | (-) 317 | -0.031411 |
| 5 7 1 5 | 4 2 2 1 | 10 14 | (-) 478 | -0.023706 |
| 5 5 1 7 | 2 6 2 1 | 8 23 | (-) 800 | -0.035074 |
| 2 5 6 7 | 2 4 1 1 | 34 21 | (-) 754 | -0.026396 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9844
Printed all single excitations greater than 0.198966
Printed all double excitations greater than 0.020316
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 34.2563 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2351 %
Double Excitation Contribution (+/-): 0.1734 % / 0.5915 %
||T1||/||T2|| : 11.3904
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 19 | | 0.980351 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 2 1 1 | 6 9 | (-) 294 | 0.022436 |
| 7 5 1 5 | 2 4 2 2 | 4 29 | (-) 1775 | 0.018544 |
| 1 5 7 5 | 2 4 1 2 | 20 29 | (-) 1791 | 0.020231 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9810
Printed all single excitations greater than 0.199234
Printed all double excitations greater than 0.017491
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 37.8235 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1880 %
Double Excitation Contribution (+/-): 0.2122 % / 0.5998 %
||T1||/||T2|| : 11.0524
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 2 1 | 20 | | 0.966277 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 2 1 1 | 6 9 | (-) 294 | -0.025175 |
| 5 5 3 5 | 2 6 1 2 | 9 31 | (-) 1826 | 0.018917 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9668
Printed all single excitations greater than 0.199186
Printed all double excitations greater than 0.018022
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1994
Converging for 3 roots.
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 8
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.2614393318 34.3255103163
2 1.2664970022 34.4631365288
3 1.8496364250 50.3311674100
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -197.437926690604542
@@ 8 2 -197.432869020203157
@@ 8 3 -196.849729597425323
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 34.3255 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0689 %
Double Excitation Contribution : 1.9311 %
||T1||/||T2|| : 7.1263
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 12 | | 0.697047 |
| 3 6 | 1 1 | 10 | | -0.697047 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 4 1 2 3 | 10 3 | 82 | 0.017135 |
| 5 4 1 1 | 6 1 2 3 | 12 3 | 84 | -0.017135 |
| 5 4 1 1 | 4 1 3 3 | 16 3 | 88 | -0.010504 |
| 5 4 1 1 | 6 1 3 3 | 18 3 | 90 | 0.010504 |
| 1 4 5 1 | 1 1 1 3 | 23 3 | 95 | -0.010615 |
| 1 4 5 1 | 3 1 1 3 | 25 3 | 97 | 0.010615 |
| 1 4 5 1 | 2 1 2 3 | 29 3 | 101 | 0.007823 |
| 1 4 5 1 | 4 1 2 3 | 31 3 | 103 | -0.007823 |
| 3 4 7 1 | 2 1 1 3 | 36 3 | 108 | -0.007147 |
| 5 3 1 2 | 2 1 1 1 | 2 4 | 110 | 0.007147 |
| 5 3 1 2 | 4 2 3 1 | 16 5 | 160 | -0.016777 |
| 5 3 1 2 | 6 2 3 1 | 18 5 | 162 | 0.016777 |
| 7 3 3 2 | 2 2 1 1 | 22 5 | 166 | 0.017568 |
| 1 3 5 2 | 2 2 1 1 | 24 5 | 168 | -0.017568 |
| 1 3 5 2 | 2 2 2 1 | 29 5 | 173 | 0.025343 |
| 1 3 5 2 | 4 2 2 1 | 31 5 | 175 | -0.025343 |
| 3 3 7 2 | 1 2 1 1 | 35 5 | 179 | -0.016872 |
| 5 2 1 3 | 1 1 1 1 | 1 6 | 181 | 0.016872 |
| 7 2 3 3 | 2 2 1 1 | 22 7 | 238 | 0.016633 |
| 1 2 5 3 | 2 2 1 1 | 24 7 | 240 | -0.012810 |
| 1 2 5 3 | 3 2 2 1 | 30 7 | 246 | 0.006501 |
| 5 8 1 5 | 6 1 2 1 | 12 8 | 264 | 0.012810 |
| 5 8 1 5 | 2 1 3 1 | 14 8 | 266 | -0.016633 |
| 5 8 1 5 | 6 1 3 1 | 18 8 | 270 | -0.006501 |
| 5 7 1 6 | 2 2 2 1 | 8 11 | 368 | 0.013213 |
| 5 7 1 6 | 4 2 2 1 | 10 11 | 370 | -0.013213 |
| 5 7 1 6 | 2 2 3 1 | 14 11 | 374 | -0.005968 |
| 5 7 1 6 | 4 2 3 1 | 16 11 | 376 | 0.005968 |
| 5 6 1 7 | 1 2 1 1 | 1 13 | 433 | -0.012425 |
| 5 6 1 7 | 3 2 1 1 | 3 13 | 435 | 0.010357 |
| 5 6 1 7 | 1 2 2 1 | 7 13 | 439 | 0.007518 |
| 5 6 1 7 | 3 2 2 1 | 9 13 | 441 | -0.008986 |
| 5 6 1 7 | 6 2 2 1 | 12 13 | 444 | -0.006922 |
| 5 6 1 7 | 2 2 3 1 | 14 13 | 446 | 0.021434 |
| 5 6 1 7 | 4 2 3 1 | 16 13 | 448 | -0.023362 |
| 6 6 2 7 | 1 2 1 1 | 19 13 | 451 | -0.007948 |
| 6 6 2 7 | 2 2 1 1 | 20 13 | 452 | -0.006556 |
| 7 6 3 7 | 2 1 1 1 | 22 12 | 418 | 0.006922 |
| 7 6 3 7 | 2 2 1 1 | 22 13 | 454 | 0.012299 |
| 1 6 5 7 | 2 1 1 1 | 24 12 | 420 | 0.023362 |
| 1 6 5 7 | 4 1 1 1 | 26 12 | 422 | -0.021434 |
| 1 6 5 7 | 2 1 2 1 | 29 12 | 425 | 0.007948 |
| 1 6 5 7 | 3 1 2 1 | 30 12 | 426 | -0.012299 |
| 1 6 5 7 | 5 1 2 1 | 32 12 | 428 | 0.006556 |
| 1 6 5 7 | 5 2 1 1 | 27 13 | 459 | -0.010357 |
| 1 6 5 7 | 2 2 2 1 | 29 13 | 461 | 0.012425 |
| 2 6 6 7 | 1 2 1 1 | 33 13 | 465 | 0.008986 |
| 3 6 7 7 | 1 2 1 1 | 35 13 | 467 | -0.007518 |
| 6 4 1 2 | 1 1 2 1 | 3 7 | 609 | 0.007812 |
| 1 4 6 2 | 1 1 1 1 | 18 7 | 624 | 0.015887 |
| 1 4 6 2 | 2 1 1 1 | 19 7 | 625 | -0.008411 |
| 1 4 6 2 | 3 1 1 1 | 20 7 | 626 | -0.006086 |
| 1 1 6 3 | 1 1 1 1 | 18 8 | 647 | -0.008886 |
| 6 7 1 5 | 2 2 3 2 | 6 16 | 819 | 0.011486 |
| 5 7 2 5 | 1 2 1 2 | 7 16 | 820 | 0.009808 |
| 5 7 2 5 | 2 2 1 2 | 8 16 | 821 | 0.005835 |
| 5 7 2 5 | 4 2 1 2 | 10 16 | 823 | 0.009808 |
| 2 7 5 5 | 2 2 2 2 | 17 16 | 830 | 0.011789 |
| 1 7 6 5 | 1 2 1 2 | 18 16 | 831 | -0.010751 |
| 1 7 6 5 | 4 2 1 2 | 21 16 | 834 | 0.011789 |
| 6 8 1 6 | 1 1 3 1 | 5 17 | 841 | -0.007196 |
| 6 5 1 7 | 1 2 3 1 | 5 19 | 887 | 0.006466 |
| 6 5 1 7 | 2 2 3 1 | 6 19 | 888 | 0.007577 |
| 6 5 1 7 | 1 3 2 1 | 3 20 | 908 | 0.007806 |
| 6 5 1 7 | 1 3 3 1 | 5 20 | 910 | 0.006220 |
| 6 5 1 7 | 1 6 2 1 | 3 23 | 977 | -0.007806 |
| 6 5 1 7 | 1 6 3 1 | 5 23 | 979 | -0.006220 |
| 5 5 2 7 | 2 1 1 1 | 8 18 | 867 | 0.006907 |
| 5 5 2 7 | 3 1 1 1 | 9 18 | 868 | 0.005566 |
| 5 5 2 7 | 1 2 1 1 | 7 19 | 889 | 0.007823 |
| 5 5 2 7 | 2 2 1 1 | 8 19 | 890 | 0.008211 |
| 5 5 2 7 | 4 2 1 1 | 10 19 | 892 | 0.007823 |
| 2 5 5 7 | 2 2 2 1 | 17 19 | 899 | 0.009000 |
| 1 5 6 7 | 1 1 1 1 | 18 18 | 877 | -0.008820 |
| 1 5 6 7 | 1 2 1 1 | 18 19 | 900 | -0.008868 |
| 1 5 6 7 | 4 2 1 1 | 21 19 | 903 | 0.009000 |
| 1 5 6 7 | 1 3 1 1 | 18 20 | 923 | 0.006666 |
| 1 5 6 7 | 3 3 1 1 | 20 20 | 925 | -0.006424 |
| 1 5 6 7 | 1 6 1 1 | 18 23 | 992 | -0.006666 |
| 1 5 6 7 | 3 6 1 1 | 20 23 | 994 | 0.006424 |
| 7 1 1 2 | 1 2 2 1 | 3 8 | 1161 | -0.007812 |
| 3 1 5 2 | 2 2 2 1 | 17 8 | 1175 | -0.015887 |
| 3 1 5 2 | 2 3 2 1 | 17 9 | 1198 | 0.008886 |
| 4 1 6 2 | 1 2 1 1 | 18 8 | 1176 | 0.008411 |
| 1 1 7 2 | 1 2 1 1 | 19 8 | 1177 | 0.006086 |
| 7 6 1 5 | 2 2 3 2 | 6 16 | 1348 | -0.011486 |
| 8 6 2 5 | 1 2 1 2 | 7 16 | 1349 | -0.005835 |
| 5 6 3 5 | 2 2 1 2 | 9 16 | 1351 | 0.009808 |
| 5 6 3 5 | 5 2 1 2 | 12 16 | 1354 | -0.009808 |
| 3 6 5 5 | 2 2 2 2 | 17 16 | 1359 | 0.010751 |
| 1 6 7 5 | 2 2 1 2 | 20 16 | 1362 | 0.011789 |
| 1 6 7 5 | 5 2 1 2 | 23 16 | 1365 | -0.011789 |
| 7 5 1 6 | 1 1 3 1 | 5 17 | 1370 | 0.007196 |
| 7 5 1 6 | 1 2 2 1 | 3 18 | 1391 | 0.007806 |
| 7 5 1 6 | 1 2 3 1 | 5 18 | 1393 | 0.006220 |
| 7 5 1 6 | 1 4 3 1 | 5 20 | 1439 | -0.006466 |
| 7 5 1 6 | 2 4 3 1 | 6 20 | 1440 | -0.007577 |
| 7 5 1 6 | 1 5 2 1 | 3 21 | 1460 | 0.007806 |
| 7 5 1 6 | 1 5 3 1 | 5 21 | 1462 | 0.006220 |
| 8 5 2 6 | 1 3 1 1 | 7 19 | 1418 | -0.006907 |
| 8 5 2 6 | 1 4 1 1 | 7 20 | 1441 | -0.008211 |
| 5 5 3 6 | 1 3 1 1 | 8 19 | 1419 | -0.005566 |
| 5 5 3 6 | 2 4 1 1 | 9 20 | 1443 | 0.007823 |
| 5 5 3 6 | 5 4 1 1 | 12 20 | 1446 | -0.007823 |
| 3 5 5 6 | 2 2 2 1 | 17 18 | 1405 | 0.006666 |
| 3 5 5 6 | 2 3 2 1 | 17 19 | 1428 | 0.008820 |
| 3 5 5 6 | 2 4 2 1 | 17 20 | 1451 | 0.008868 |
| 3 5 5 6 | 2 5 2 1 | 17 21 | 1474 | 0.006666 |
| 1 5 7 6 | 1 2 1 1 | 19 18 | 1407 | -0.006424 |
| 1 5 7 6 | 2 4 1 1 | 20 20 | 1454 | 0.009000 |
| 1 5 7 6 | 5 4 1 1 | 23 20 | 1457 | -0.009000 |
| 1 5 7 6 | 1 5 1 1 | 19 21 | 1476 | -0.006424 |
| 8 5 1 5 | 1 1 2 2 | 2 26 | 1853 | 0.010275 |
| 8 5 1 5 | 1 2 3 2 | 3 27 | 1867 | 0.006756 |
| 8 5 1 5 | 1 6 3 2 | 3 31 | 1919 | 0.006922 |
| 7 5 2 5 | 1 2 1 2 | 4 27 | 1868 | 0.006623 |
| 7 5 2 5 | 2 2 1 2 | 5 27 | 1869 | -0.005886 |
| 6 5 3 5 | 1 1 1 2 | 6 26 | 1857 | 0.015022 |
| 6 5 3 5 | 1 2 1 2 | 6 27 | 1870 | 0.007948 |
| 6 5 3 5 | 2 6 1 2 | 7 31 | 1923 | -0.010275 |
| 4 5 5 5 | 1 1 1 2 | 8 26 | 1859 | 0.016951 |
| 4 5 5 5 | 1 2 2 2 | 9 27 | 1873 | 0.020875 |
| 3 5 6 5 | 2 6 1 1 | 11 25 | 1849 | 0.006922 |
| 3 5 6 5 | 2 2 1 2 | 11 27 | 1875 | 0.015131 |
| 3 5 6 5 | 2 6 1 2 | 11 31 | 1927 | -0.016951 |
| 2 5 7 5 | 2 6 1 2 | 13 31 | 1929 | -0.015022 |
| 8 6 1 6 | 1 2 1 1 | 1 33 | 1943 | -0.015131 |
| 8 6 1 6 | 1 2 3 1 | 3 33 | 1945 | -0.020875 |
| 4 6 5 6 | 1 1 1 1 | 8 32 | 1937 | -0.006756 |
| 4 6 5 6 | 1 1 2 1 | 9 32 | 1938 | -0.006623 |
| 3 6 6 6 | 1 1 1 1 | 10 32 | 1939 | 0.005886 |
| 3 6 6 6 | 2 1 1 1 | 11 32 | 1940 | 0.007948 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9943
Printed all single excitations greater than 0.198060
Printed all double excitations greater than 0.005559
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 34.4631 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9925 %
Double Excitation Contribution : 2.0075 %
||T1||/||T2|| : 6.9867
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 12 | | 0.697434 |
| 3 6 | 1 1 | 10 | | 0.697434 |
+-----------------------------------------------------------------------------+
| 5 6 1 7 | 4 2 3 1 | 16 13 | 448 | -0.028364 |
| 1 6 5 7 | 2 1 1 1 | 24 12 | 420 | -0.028364 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9871
Printed all single excitations greater than 0.197982
Printed all double excitations greater than 0.028337
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 50.3312 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.5105 %
Double Excitation Contribution : 96.4895 %
||T1||/||T2|| : 0.1907
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 | | 0.131559 |
| 7 2 | 1 1 | 4 | | -0.131559 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 1 1 1 1 | 18 7 | 624 | -0.639789 |
| 3 1 5 2 | 2 2 2 1 | 17 8 | 1175 | 0.639787 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9237
Printed all single excitations greater than 0.037472
Printed all double excitations greater than 0.196458
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3975
Converging for 3 roots.
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 8
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.2227106489 33.2716492457
2 1.2613374091 34.3227368584
3 1.8547263461 50.4696712074
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -197.476655373517104
@@ 8 2 -197.438028613310621
@@ 8 3 -196.844639676370491
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 33.2716 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4052 %
Double Excitation Contribution (+/-): 0.1543 % / 0.4404 %
||T1||/||T2|| : 12.9281
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 12 | | 0.698867 |
| 3 6 | 1 1 | 10 | | 0.698867 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 4 1 2 3 | 10 3 | (-) 82 | -0.008373 |
| 5 4 1 1 | 6 1 2 3 | 12 3 | (-) 84 | -0.008373 |
| 5 4 1 1 | 4 1 3 3 | 16 3 | (+) 88 | 0.004105 |
| 5 4 1 1 | 4 1 3 3 | 16 3 | (-) 88 | 0.004798 |
| 5 4 1 1 | 6 1 3 3 | 18 3 | (+) 90 | 0.004105 |
| 5 4 1 1 | 6 1 3 3 | 18 3 | (-) 90 | 0.004798 |
| 1 4 5 1 | 1 1 1 3 | 23 3 | (-) 95 | 0.005160 |
| 1 4 5 1 | 3 1 1 3 | 25 3 | (-) 97 | 0.005160 |
| 1 4 5 1 | 2 1 2 3 | 29 3 | (-) 101 | -0.003674 |
| 1 4 5 1 | 4 1 2 3 | 31 3 | (-) 103 | -0.003674 |
| 3 4 7 1 | 2 1 1 3 | 36 3 | (-) 108 | 0.003547 |
| 5 3 1 2 | 2 1 1 1 | 2 4 | (-) 110 | 0.003547 |
| 5 3 1 2 | 4 2 3 1 | 16 5 | (-) 160 | 0.008188 |
| 5 3 1 2 | 6 2 3 1 | 18 5 | (-) 162 | 0.008188 |
| 7 3 3 2 | 2 2 1 1 | 22 5 | (+) 166 | -0.006692 |
| 7 3 3 2 | 2 2 1 1 | 22 5 | (-) 166 | -0.008191 |
| 1 3 5 2 | 2 2 1 1 | 24 5 | (+) 168 | -0.006692 |
| 1 3 5 2 | 2 2 1 1 | 24 5 | (-) 168 | -0.008191 |
| 1 3 5 2 | 2 2 2 1 | 29 5 | (-) 173 | -0.012522 |
| 1 3 5 2 | 4 2 2 1 | 31 5 | (-) 175 | -0.012522 |
| 3 3 7 2 | 1 2 1 1 | 35 5 | (+) 179 | 0.007316 |
| 3 3 7 2 | 1 2 1 1 | 35 5 | (-) 179 | 0.007613 |
| 5 2 1 3 | 1 1 1 1 | 1 6 | (+) 181 | 0.007316 |
| 5 2 1 3 | 1 1 1 1 | 1 6 | (-) 181 | 0.007613 |
| 7 2 3 3 | 2 2 1 1 | 22 7 | (-) 238 | -0.008056 |
| 1 2 5 3 | 2 2 1 1 | 24 7 | (-) 240 | -0.005923 |
| 1 2 5 3 | 1 2 2 1 | 28 7 | (+) 244 | 0.003412 |
| 1 2 5 3 | 3 2 2 1 | 30 7 | (-) 246 | 0.003370 |
| 5 8 1 5 | 6 1 2 1 | 12 8 | (+) 264 | -0.003571 |
| 5 8 1 5 | 6 1 2 1 | 12 8 | (-) 264 | -0.005923 |
| 5 8 1 5 | 2 1 3 1 | 14 8 | (-) 266 | -0.008056 |
| 5 8 1 5 | 6 1 3 1 | 18 8 | (-) 270 | 0.003370 |
| 5 7 1 6 | 2 2 2 1 | 8 11 | (-) 368 | -0.006607 |
| 5 7 1 6 | 4 2 2 1 | 10 11 | (-) 370 | -0.006607 |
| 5 7 1 6 | 2 2 3 1 | 14 11 | (+) 374 | 0.003228 |
| 5 7 1 6 | 4 2 3 1 | 16 11 | (+) 376 | 0.003228 |
| 5 6 1 7 | 1 2 1 1 | 1 13 | (-) 433 | 0.006154 |
| 5 6 1 7 | 3 2 1 1 | 3 13 | (+) 435 | 0.004562 |
| 5 6 1 7 | 3 2 1 1 | 3 13 | (-) 435 | 0.005027 |
| 5 6 1 7 | 1 2 2 1 | 7 13 | (-) 439 | -0.003262 |
| 5 6 1 7 | 3 2 2 1 | 9 13 | (+) 441 | -0.003438 |
| 5 6 1 7 | 3 2 2 1 | 9 13 | (-) 441 | -0.004271 |
| 5 6 1 7 | 2 2 3 1 | 14 13 | (-) 446 | -0.007278 |
| 5 6 1 7 | 4 2 3 1 | 16 13 | (+) 448 | -0.003414 |
| 5 6 1 7 | 4 2 3 1 | 16 13 | (-) 448 | -0.011183 |
| 6 6 2 7 | 2 2 1 1 | 20 13 | (-) 452 | 0.007339 |
| 7 6 3 7 | 2 2 1 1 | 22 13 | (-) 454 | 0.004816 |
| 1 6 5 7 | 2 1 1 1 | 24 12 | (-) 420 | -0.011183 |
| 1 6 5 7 | 4 1 1 1 | 26 12 | (-) 422 | -0.007278 |
| 1 6 5 7 | 3 1 2 1 | 30 12 | (-) 426 | 0.004816 |
| 1 6 5 7 | 5 1 2 1 | 32 12 | (+) 428 | 0.009868 |
| 1 6 5 7 | 5 1 2 1 | 32 12 | (-) 428 | 0.007339 |
| 1 6 5 7 | 5 2 1 1 | 27 13 | (+) 459 | 0.004562 |
| 1 6 5 7 | 5 2 1 1 | 27 13 | (-) 459 | 0.005027 |
| 1 6 5 7 | 2 2 2 1 | 29 13 | (+) 461 | 0.004850 |
| 1 6 5 7 | 2 2 2 1 | 29 13 | (-) 461 | 0.006154 |
| 2 6 6 7 | 1 2 1 1 | 33 13 | (-) 465 | -0.004271 |
| 3 6 7 7 | 1 2 1 1 | 35 13 | (-) 467 | -0.003262 |
| 6 4 1 2 | 1 1 2 1 | 3 7 | (+) 609 | 0.004546 |
| 6 4 1 2 | 1 1 2 1 | 3 7 | (-) 609 | -0.004080 |
| 6 4 1 2 | 1 1 3 1 | 5 7 | (+) 611 | -0.009218 |
| 1 4 6 2 | 1 1 1 1 | 18 7 | (-) 624 | 0.007150 |
| 1 4 6 2 | 2 1 1 1 | 19 7 | (-) 625 | -0.003781 |
| 6 1 1 3 | 1 1 2 1 | 3 8 | (+) 632 | -0.003367 |
| 6 1 1 3 | 1 1 3 1 | 5 8 | (+) 634 | 0.010878 |
| 1 1 6 3 | 1 1 1 1 | 18 8 | (-) 647 | -0.004012 |
| 6 7 1 5 | 2 2 3 2 | 6 16 | (-) 819 | -0.005577 |
| 5 7 2 5 | 1 2 1 2 | 7 16 | (-) 820 | -0.004908 |
| 5 7 2 5 | 3 2 1 2 | 9 16 | (+) 822 | 0.005584 |
| 5 7 2 5 | 4 2 1 2 | 10 16 | (-) 823 | -0.004615 |
| 2 7 5 5 | 2 2 2 2 | 17 16 | (-) 830 | -0.005845 |
| 1 7 6 5 | 1 2 1 2 | 18 16 | (-) 831 | 0.008509 |
| 1 7 6 5 | 2 2 1 2 | 19 16 | (+) 832 | 0.003829 |
| 1 7 6 5 | 4 2 1 2 | 21 16 | (-) 834 | -0.004071 |
| 6 8 1 6 | 1 1 3 1 | 5 17 | (-) 841 | 0.003537 |
| 6 5 1 7 | 2 2 3 1 | 6 19 | (-) 888 | 0.003772 |
| 6 5 1 7 | 1 6 2 1 | 3 23 | (-) 977 | 0.003905 |
| 6 5 1 7 | 1 6 3 1 | 5 23 | (-) 979 | 0.003143 |
| 5 5 2 7 | 2 1 1 1 | 8 18 | (-) 867 | 0.003369 |
| 5 5 2 7 | 1 2 1 1 | 7 19 | (-) 889 | 0.003651 |
| 5 5 2 7 | 2 2 1 1 | 8 19 | (-) 890 | 0.004019 |
| 5 5 2 7 | 4 2 1 1 | 10 19 | (-) 892 | 0.003949 |
| 1 5 6 7 | 1 1 1 1 | 18 18 | (-) 877 | -0.004290 |
| 1 5 6 7 | 1 2 1 1 | 18 19 | (-) 900 | -0.004233 |
| 1 5 6 7 | 4 2 1 1 | 21 19 | (+) 903 | -0.005275 |
| 1 5 6 7 | 4 2 1 1 | 21 19 | (-) 903 | 0.004481 |
| 1 5 6 7 | 1 3 1 1 | 18 20 | (-) 923 | 0.003273 |
| 1 5 6 7 | 3 3 1 1 | 20 20 | (-) 925 | -0.003210 |
| 7 1 1 2 | 1 2 2 1 | 3 8 | (+) 1161 | 0.004546 |
| 7 1 1 2 | 1 2 2 1 | 3 8 | (-) 1161 | -0.004080 |
| 7 1 1 2 | 1 2 3 1 | 5 8 | (+) 1163 | -0.009218 |
| 7 1 1 2 | 1 3 2 1 | 3 9 | (+) 1184 | -0.003367 |
| 7 1 1 2 | 1 3 3 1 | 5 9 | (+) 1186 | 0.010878 |
| 3 1 5 2 | 2 2 2 1 | 17 8 | (-) 1175 | 0.007150 |
| 3 1 5 2 | 2 3 2 1 | 17 9 | (-) 1198 | -0.004012 |
| 4 1 6 2 | 1 2 1 1 | 18 8 | (-) 1176 | -0.003781 |
| 7 6 1 5 | 2 2 3 2 | 6 16 | (-) 1348 | -0.005577 |
| 5 6 3 5 | 1 2 1 2 | 8 16 | (+) 1350 | 0.005584 |
| 5 6 3 5 | 2 2 1 2 | 9 16 | (-) 1351 | 0.004615 |
| 5 6 3 5 | 5 2 1 2 | 12 16 | (-) 1354 | -0.004908 |
| 3 6 5 5 | 2 2 2 2 | 17 16 | (-) 1359 | 0.008509 |
| 4 6 6 5 | 1 2 1 2 | 18 16 | (+) 1360 | 0.003829 |
| 1 6 7 5 | 2 2 1 2 | 20 16 | (-) 1362 | 0.004071 |
| 1 6 7 5 | 5 2 1 2 | 23 16 | (-) 1365 | -0.005845 |
| 7 5 1 6 | 1 1 3 1 | 5 17 | (-) 1370 | 0.003537 |
| 7 5 1 6 | 1 2 2 1 | 3 18 | (-) 1391 | 0.003905 |
| 7 5 1 6 | 1 2 3 1 | 5 18 | (-) 1393 | 0.003143 |
| 7 5 1 6 | 2 4 3 1 | 6 20 | (-) 1440 | 0.003772 |
| 8 5 2 6 | 1 3 1 1 | 7 19 | (-) 1418 | 0.003369 |
| 8 5 2 6 | 1 4 1 1 | 7 20 | (-) 1441 | 0.004019 |
| 5 5 3 6 | 2 4 1 1 | 9 20 | (-) 1443 | -0.003949 |
| 5 5 3 6 | 5 4 1 1 | 12 20 | (-) 1446 | 0.003651 |
| 3 5 5 6 | 2 3 2 1 | 17 19 | (-) 1428 | -0.004290 |
| 3 5 5 6 | 2 4 2 1 | 17 20 | (-) 1451 | -0.004233 |
| 3 5 5 6 | 2 5 2 1 | 17 21 | (-) 1474 | -0.003273 |
| 1 5 7 6 | 2 4 1 1 | 20 20 | (-) 1454 | -0.004481 |
| 1 5 7 6 | 1 5 1 1 | 19 21 | (-) 1476 | 0.003210 |
| 4 1 5 1 | 1 5 2 3 | 9 15 | (+) 1717 | 0.003571 |
| 8 2 1 2 | 1 2 1 1 | 1 17 | (+) 1735 | -0.003412 |
| 8 5 1 5 | 1 1 2 2 | 2 26 | (-) 1853 | 0.005392 |
| 8 5 1 5 | 1 2 3 2 | 3 27 | (-) 1867 | 0.003288 |
| 8 5 1 5 | 1 6 3 2 | 3 31 | (-) 1919 | -0.003464 |
| 7 5 2 5 | 1 2 1 2 | 4 27 | (-) 1868 | 0.003484 |
| 6 5 3 5 | 1 1 1 2 | 6 26 | (+) 1857 | 0.003414 |
| 6 5 3 5 | 1 1 1 2 | 6 26 | (-) 1857 | 0.007778 |
| 6 5 3 5 | 2 1 1 2 | 7 26 | (+) 1858 | -0.004850 |
| 6 5 3 5 | 1 2 1 2 | 6 27 | (-) 1870 | 0.003970 |
| 6 5 3 5 | 2 5 1 2 | 7 30 | (+) 1910 | 0.003438 |
| 6 5 3 5 | 2 6 1 2 | 7 31 | (-) 1923 | 0.005392 |
| 4 5 5 5 | 1 1 1 2 | 8 26 | (-) 1859 | 0.004697 |
| 4 5 5 5 | 1 2 2 2 | 9 27 | (-) 1873 | 0.011634 |
| 3 5 6 5 | 2 6 1 1 | 11 25 | (-) 1849 | 0.003464 |
| 3 5 6 5 | 2 2 1 2 | 11 27 | (+) 1875 | -0.009868 |
| 3 5 6 5 | 2 2 1 2 | 11 27 | (-) 1875 | 0.007116 |
| 3 5 6 5 | 2 6 1 2 | 11 31 | (-) 1927 | 0.004697 |
| 2 5 7 5 | 2 6 1 2 | 13 31 | (-) 1929 | 0.007778 |
| 8 6 1 6 | 1 2 1 1 | 1 33 | (-) 1943 | 0.007116 |
| 8 6 1 6 | 1 2 3 1 | 3 33 | (-) 1945 | 0.011634 |
| 4 6 5 6 | 1 1 1 1 | 8 32 | (-) 1937 | 0.003288 |
| 4 6 5 6 | 1 1 2 1 | 9 32 | (-) 1938 | 0.003484 |
| 3 6 6 6 | 2 1 1 1 | 11 32 | (-) 1940 | -0.003970 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9908
Printed all single excitations greater than 0.199404
Printed all double excitations greater than 0.003085
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 34.3227 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3017 %
Double Excitation Contribution (+/-): 0.1894 % / 0.5089 %
||T1||/||T2|| : 11.9248
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 12 | | -0.701272 |
| 3 6 | 1 1 | 10 | | 0.701272 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 4 1 2 3 | 10 3 | (-) 82 | -0.008483 |
| 5 4 1 1 | 6 1 2 3 | 12 3 | (-) 84 | 0.008483 |
| 5 4 1 1 | 4 1 3 3 | 16 3 | (+) 88 | 0.004499 |
| 5 4 1 1 | 4 1 3 3 | 16 3 | (-) 88 | 0.005242 |
| 5 4 1 1 | 6 1 3 3 | 18 3 | (+) 90 | -0.004499 |
| 5 4 1 1 | 6 1 3 3 | 18 3 | (-) 90 | -0.005242 |
| 1 4 5 1 | 1 1 1 3 | 23 3 | (-) 95 | 0.005211 |
| 1 4 5 1 | 3 1 1 3 | 25 3 | (-) 97 | -0.005211 |
| 1 4 5 1 | 2 1 2 3 | 29 3 | (-) 101 | -0.003990 |
| 1 4 5 1 | 4 1 2 3 | 31 3 | (-) 103 | 0.003990 |
| 3 4 7 1 | 2 1 1 3 | 36 3 | (-) 108 | 0.003643 |
| 5 3 1 2 | 2 1 1 1 | 2 4 | (-) 110 | -0.003643 |
| 5 3 1 2 | 4 2 3 1 | 16 5 | (-) 160 | 0.008526 |
| 5 3 1 2 | 6 2 3 1 | 18 5 | (-) 162 | -0.008526 |
| 7 3 3 2 | 2 2 1 1 | 22 5 | (+) 166 | -0.006988 |
| 7 3 3 2 | 2 2 1 1 | 22 5 | (-) 166 | -0.008806 |
| 1 3 5 2 | 2 2 1 1 | 24 5 | (+) 168 | 0.006988 |
| 1 3 5 2 | 2 2 1 1 | 24 5 | (-) 168 | 0.008806 |
| 1 3 5 2 | 2 2 2 1 | 29 5 | (-) 173 | -0.012870 |
| 1 3 5 2 | 4 2 2 1 | 31 5 | (-) 175 | 0.012870 |
| 3 3 7 2 | 1 2 1 1 | 35 5 | (+) 179 | 0.007918 |
| 3 3 7 2 | 1 2 1 1 | 35 5 | (-) 179 | 0.008335 |
| 5 2 1 3 | 1 1 1 1 | 1 6 | (+) 181 | -0.007918 |
| 5 2 1 3 | 1 1 1 1 | 1 6 | (-) 181 | -0.008335 |
| 7 2 3 3 | 2 2 1 1 | 22 7 | (-) 238 | -0.008519 |
| 1 2 5 3 | 2 2 1 1 | 24 7 | (-) 240 | 0.006210 |
| 1 2 5 3 | 1 2 2 1 | 28 7 | (+) 244 | 0.003355 |
| 1 2 5 3 | 3 2 2 1 | 30 7 | (-) 246 | -0.003626 |
| 5 8 1 5 | 6 1 2 1 | 12 8 | (+) 264 | -0.003768 |
| 5 8 1 5 | 6 1 2 1 | 12 8 | (-) 264 | -0.006210 |
| 5 8 1 5 | 2 1 3 1 | 14 8 | (-) 266 | 0.008519 |
| 5 8 1 5 | 6 1 3 1 | 18 8 | (-) 270 | 0.003626 |
| 5 7 1 6 | 2 2 2 1 | 8 11 | (-) 368 | -0.007011 |
| 5 7 1 6 | 4 2 2 1 | 10 11 | (-) 370 | 0.007011 |
| 5 7 1 6 | 2 2 3 1 | 14 11 | (+) 374 | 0.003549 |
| 5 7 1 6 | 4 2 3 1 | 16 11 | (+) 376 | -0.003549 |
| 5 6 1 7 | 1 2 1 1 | 1 13 | (-) 433 | 0.006315 |
| 5 6 1 7 | 3 2 1 1 | 3 13 | (+) 435 | -0.004968 |
| 5 6 1 7 | 3 2 1 1 | 3 13 | (-) 435 | -0.004938 |
| 5 6 1 7 | 1 2 2 1 | 7 13 | (-) 439 | -0.003531 |
| 5 6 1 7 | 3 2 2 1 | 9 13 | (+) 441 | 0.004197 |
| 5 6 1 7 | 3 2 2 1 | 9 13 | (-) 441 | 0.004927 |
| 5 6 1 7 | 6 2 2 1 | 12 13 | (-) 444 | -0.003498 |
| 5 6 1 7 | 2 2 3 1 | 14 13 | (-) 446 | -0.007728 |
| 5 6 1 7 | 4 2 3 1 | 16 13 | (+) 448 | 0.004259 |
| 5 6 1 7 | 4 2 3 1 | 16 13 | (-) 448 | 0.013885 |
| 6 6 2 7 | 1 2 1 1 | 19 13 | (-) 451 | -0.004001 |
| 6 6 2 7 | 2 2 1 1 | 20 13 | (-) 452 | 0.008179 |
| 7 6 3 7 | 2 1 1 1 | 22 12 | (-) 418 | 0.003498 |
| 1 6 5 7 | 2 1 1 1 | 24 12 | (-) 420 | -0.013885 |
| 1 6 5 7 | 4 1 1 1 | 26 12 | (-) 422 | 0.007728 |
| 1 6 5 7 | 2 1 2 1 | 29 12 | (-) 425 | 0.004001 |
| 1 6 5 7 | 5 1 2 1 | 32 12 | (+) 428 | -0.010909 |
| 1 6 5 7 | 5 1 2 1 | 32 12 | (-) 428 | -0.008179 |
| 1 6 5 7 | 5 2 1 1 | 27 13 | (+) 459 | 0.004968 |
| 1 6 5 7 | 5 2 1 1 | 27 13 | (-) 459 | 0.004938 |
| 1 6 5 7 | 2 2 2 1 | 29 13 | (+) 461 | -0.005019 |
| 1 6 5 7 | 2 2 2 1 | 29 13 | (-) 461 | -0.006315 |
| 2 6 6 7 | 1 2 1 1 | 33 13 | (-) 465 | -0.004927 |
| 3 6 7 7 | 1 2 1 1 | 35 13 | (-) 467 | 0.003531 |
| 6 4 1 2 | 1 1 2 1 | 3 7 | (+) 609 | 0.004480 |
| 6 4 1 2 | 1 1 2 1 | 3 7 | (-) 609 | -0.004121 |
| 6 4 1 2 | 1 1 3 1 | 5 7 | (+) 611 | -0.009550 |
| 1 4 6 2 | 1 1 1 1 | 18 7 | (-) 624 | -0.005579 |
| 1 4 6 2 | 2 1 1 1 | 19 7 | (-) 625 | 0.003446 |
| 6 1 1 3 | 1 1 2 1 | 3 8 | (+) 632 | -0.003365 |
| 6 1 1 3 | 1 1 3 1 | 5 8 | (+) 634 | 0.011097 |
| 1 1 6 3 | 1 1 1 1 | 18 8 | (-) 647 | 0.003391 |
| 6 7 1 5 | 1 2 2 2 | 3 16 | (-) 816 | -0.003569 |
| 6 7 1 5 | 2 2 3 2 | 6 16 | (-) 819 | 0.005803 |
| 5 7 2 5 | 1 2 1 2 | 7 16 | (-) 820 | 0.004877 |
| 5 7 2 5 | 3 2 1 2 | 9 16 | (+) 822 | -0.005715 |
| 5 7 2 5 | 4 2 1 2 | 10 16 | (-) 823 | 0.004877 |
| 2 7 5 5 | 2 2 2 2 | 17 16 | (-) 830 | 0.004284 |
| 1 7 6 5 | 1 2 1 2 | 18 16 | (-) 831 | -0.009368 |
| 1 7 6 5 | 2 2 1 2 | 19 16 | (+) 832 | -0.004032 |
| 1 7 6 5 | 4 2 1 2 | 21 16 | (-) 834 | 0.004284 |
| 6 8 1 6 | 1 1 3 1 | 5 17 | (-) 841 | 0.003579 |
| 6 5 1 7 | 2 2 3 1 | 6 19 | (-) 888 | 0.003890 |
| 5 5 2 7 | 1 2 1 1 | 7 19 | (-) 889 | 0.003835 |
| 5 5 2 7 | 2 2 1 1 | 8 19 | (-) 890 | 0.003821 |
| 5 5 2 7 | 4 2 1 1 | 10 19 | (-) 892 | 0.003835 |
| 1 5 6 7 | 1 1 1 1 | 18 18 | (+) 877 | 0.008643 |
| 1 5 6 7 | 1 1 1 1 | 18 18 | (-) 877 | -0.008174 |
| 1 5 6 7 | 2 1 1 1 | 19 18 | (+) 878 | -0.004730 |
| 1 5 6 7 | 2 1 1 1 | 19 18 | (-) 878 | 0.004569 |
| 1 5 6 7 | 1 2 1 1 | 18 19 | (+) 900 | 0.009800 |
| 1 5 6 7 | 1 2 1 1 | 18 19 | (-) 900 | -0.008218 |
| 1 5 6 7 | 2 2 1 1 | 19 19 | (+) 901 | -0.005206 |
| 1 5 6 7 | 2 2 1 1 | 19 19 | (-) 901 | 0.004337 |
| 7 1 1 2 | 1 2 2 1 | 3 8 | (+) 1161 | -0.004480 |
| 7 1 1 2 | 1 2 2 1 | 3 8 | (-) 1161 | 0.004121 |
| 7 1 1 2 | 1 2 3 1 | 5 8 | (+) 1163 | 0.009550 |
| 7 1 1 2 | 1 3 2 1 | 3 9 | (+) 1184 | 0.003365 |
| 7 1 1 2 | 1 3 3 1 | 5 9 | (+) 1186 | -0.011097 |
| 3 1 5 2 | 2 2 2 1 | 17 8 | (-) 1175 | 0.005579 |
| 3 1 5 2 | 2 3 2 1 | 17 9 | (-) 1198 | -0.003391 |
| 4 1 6 2 | 1 2 1 1 | 18 8 | (-) 1176 | -0.003446 |
| 7 6 1 5 | 1 2 2 2 | 3 16 | (-) 1345 | 0.003569 |
| 7 6 1 5 | 2 2 3 2 | 6 16 | (-) 1348 | -0.005803 |
| 5 6 3 5 | 1 2 1 2 | 8 16 | (+) 1350 | 0.005715 |
| 5 6 3 5 | 2 2 1 2 | 9 16 | (-) 1351 | 0.004877 |
| 5 6 3 5 | 5 2 1 2 | 12 16 | (-) 1354 | -0.004877 |
| 3 6 5 5 | 2 2 2 2 | 17 16 | (-) 1359 | 0.009368 |
| 4 6 6 5 | 1 2 1 2 | 18 16 | (+) 1360 | 0.004032 |
| 1 6 7 5 | 2 2 1 2 | 20 16 | (-) 1362 | 0.004284 |
| 1 6 7 5 | 5 2 1 2 | 23 16 | (-) 1365 | -0.004284 |
| 7 5 1 6 | 1 1 3 1 | 5 17 | (-) 1370 | -0.003579 |
| 7 5 1 6 | 2 4 3 1 | 6 20 | (-) 1440 | -0.003890 |
| 8 5 2 6 | 1 4 1 1 | 7 20 | (-) 1441 | -0.003821 |
| 5 5 3 6 | 2 4 1 1 | 9 20 | (-) 1443 | 0.003835 |
| 5 5 3 6 | 5 4 1 1 | 12 20 | (-) 1446 | -0.003835 |
| 3 5 5 6 | 2 3 2 1 | 17 19 | (-) 1428 | 0.008174 |
| 3 5 5 6 | 2 4 2 1 | 17 20 | (-) 1451 | 0.008218 |
| 4 5 6 6 | 1 3 1 1 | 18 19 | (-) 1429 | -0.004569 |
| 4 5 6 6 | 1 4 1 1 | 18 20 | (-) 1452 | -0.004337 |
| 4 1 5 1 | 1 5 2 3 | 9 15 | (+) 1717 | -0.003768 |
| 8 2 1 2 | 1 2 1 1 | 1 17 | (+) 1735 | 0.003355 |
| 8 5 1 5 | 1 1 2 2 | 2 26 | (-) 1853 | 0.005484 |
| 8 5 1 5 | 1 6 3 2 | 3 31 | (-) 1919 | 0.003498 |
| 7 5 2 5 | 1 2 1 2 | 4 27 | (-) 1868 | 0.003528 |
| 6 5 3 5 | 1 1 1 2 | 6 26 | (+) 1857 | 0.004259 |
| 6 5 3 5 | 1 1 1 2 | 6 26 | (-) 1857 | 0.010684 |
| 6 5 3 5 | 2 1 1 2 | 7 26 | (+) 1858 | -0.005019 |
| 6 5 3 5 | 1 2 1 2 | 6 27 | (-) 1870 | 0.004001 |
| 6 5 3 5 | 2 5 1 2 | 7 30 | (+) 1910 | 0.004197 |
| 6 5 3 5 | 2 6 1 2 | 7 31 | (-) 1923 | -0.005484 |
| 4 5 5 5 | 1 1 1 2 | 8 26 | (-) 1859 | 0.004528 |
| 4 5 5 5 | 1 2 2 2 | 9 27 | (-) 1873 | 0.012199 |
| 3 5 6 5 | 2 6 1 1 | 11 25 | (-) 1849 | 0.003498 |
| 3 5 6 5 | 2 2 1 2 | 11 27 | (+) 1875 | -0.010909 |
| 3 5 6 5 | 2 2 1 2 | 11 27 | (-) 1875 | 0.006185 |
| 3 5 6 5 | 2 6 1 2 | 11 31 | (-) 1927 | -0.004528 |
| 2 5 7 5 | 2 6 1 2 | 13 31 | (-) 1929 | -0.010684 |
| 8 6 1 6 | 1 2 1 1 | 1 33 | (-) 1943 | -0.006185 |
| 8 6 1 6 | 1 2 3 1 | 3 33 | (-) 1945 | -0.012199 |
| 4 6 5 6 | 1 1 2 1 | 9 32 | (-) 1938 | -0.003528 |
| 3 6 6 6 | 2 1 1 1 | 11 32 | (-) 1940 | 0.004001 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9946
Printed all single excitations greater than 0.199300
Printed all double excitations greater than 0.003343
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 50.4697 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 22.5035 %
Double Excitation Contribution (+/-): 0.3321 % / 77.1644 %
||T1||/||T2|| : 0.5389
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 | | 0.334552 |
| 7 2 | 1 1 | 4 | | 0.334552 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 1 1 1 1 | 18 7 | (-) 624 | -0.571357 |
| 3 1 5 2 | 2 2 2 1 | 17 8 | (-) 1175 | -0.571357 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9363
Printed all single excitations greater than 0.094876
Printed all double excitations greater than 0.176064
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 35
Number of t2 amplitudes : 2582
Total number of amplitudes in ccsd : 2617
Iter. 1: Coupled cluster RSTAR energy : -198.6993660224476912
Iter. 1: Coupled cluster CC3 energy : -198.7033309890584292
Iter. 2: Coupled cluster CC3 energy : -198.7032356362059886
Iter. 3: Coupled cluster CC3 energy : -198.7032921937545495
Iter. 4: Coupled cluster CC3 energy : -198.7032927247576595
Iter. 5: Coupled cluster CC3 energy : -198.7032914710996465
Iter. 6: Coupled cluster CC3 energy : -198.7032915414756928
Iter. 7: Coupled cluster CC3 energy : -198.7032915417753998
CC3 energy converged to within 0.10D-07 is -198.703291541775
Final 2-norm of the CC vector function: 9.06923411D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -198.3338660161
Total RSTAR energy: -198.6993660224
Total CC3 energy: -198.7032915418
+--------------------------------------------+
! 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: 2617
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= 1.535561
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.3761093021 37.4458389347
2 1.3817505468 37.5993450100
3 1.4622618743 39.7901696770
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -197.327182239661056
@@ 1 2 -197.321540995023241
@@ 1 3 -197.241029667481627
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 37.4458 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 44.5321 %
Double Excitation Contribution : 55.4679 %
||T1||/||T2|| : 0.8960
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 2 | 26 | | 0.621623 |
| 6 6 | 1 1 | 32 | | -0.148767 |
| 7 7 | 1 1 | 34 | | -0.148767 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 17 17 | 783 | -0.448895 |
| 5 5 6 6 | 2 1 1 1 | 18 17 | 800 | 0.227877 |
| 5 5 7 7 | 1 1 1 1 | 18 18 | 1077 | -0.448895 |
| 5 5 7 7 | 2 1 1 1 | 19 18 | 1095 | 0.227877 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9683
Printed all single excitations greater than 0.133465
Printed all double excitations greater than 0.148954
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 37.5993 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 14.9230 %
Double Excitation Contribution : 85.0770 %
||T1||/||T2|| : 0.4188
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 32 | | 0.271148 |
| 7 7 | 1 1 | 34 | | -0.271148 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 17 17 | 783 | 0.566391 |
| 5 5 6 6 | 2 1 1 1 | 18 17 | 800 | -0.292704 |
| 5 5 7 7 | 1 1 1 1 | 18 18 | 1077 | -0.566391 |
| 5 5 7 7 | 2 1 1 1 | 19 18 | 1095 | 0.292704 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9798
Printed all single excitations greater than 0.077261
Printed all double excitations greater than 0.184474
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 39.7902 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.1382 %
Double Excitation Contribution : 6.8618 %
||T1||/||T2|| : 3.6842
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 32 | | -0.671413 |
| 7 7 | 1 1 | 34 | | 0.671413 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 17 17 | 783 | 0.147033 |
| 5 5 7 7 | 1 1 1 1 | 18 18 | 1077 | -0.147033 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9720
Printed all single excitations greater than 0.193016
Printed all double excitations greater than 0.052390
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= 1.462262
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.377361 37.479910
2 1.383557 37.648510
3 1.462451 39.795329
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= 1.462451
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.377359 37.479850
2 1.383553 37.648397
3 1.462451 39.795318
Converged root to diff. 0.000000 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -197.240840461122076
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 37.4799 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 45.1633 %
Double Excitation Contribution : 54.8367 %
||T1||/||T2|| : 0.9075
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 2 | 26 | | 0.626036 |
| 6 6 | 1 1 | 32 | | -0.149782 |
| 7 7 | 1 1 | 34 | | -0.149782 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 17 17 | 783 | -0.445940 |
| 5 5 6 6 | 2 1 1 1 | 18 17 | 800 | 0.226787 |
| 5 5 7 7 | 1 1 1 1 | 18 18 | 1077 | -0.445940 |
| 5 5 7 7 | 2 1 1 1 | 19 18 | 1095 | 0.226787 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9682
Printed all single excitations greater than 0.134407
Printed all double excitations greater than 0.148104
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 37.6484 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 15.6139 %
Double Excitation Contribution : 84.3861 %
||T1||/||T2|| : 0.4302
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 32 | | 0.277326 |
| 7 7 | 1 1 | 34 | | -0.277326 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 17 17 | 783 | 0.563623 |
| 5 5 6 6 | 2 1 1 1 | 18 17 | 800 | -0.292127 |
| 5 5 7 7 | 1 1 1 1 | 18 18 | 1077 | -0.563623 |
| 5 5 7 7 | 2 1 1 1 | 19 18 | 1095 | 0.292127 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9797
Printed all single excitations greater than 0.079029
Printed all double excitations greater than 0.183724
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 39.7953 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.8939 %
Double Excitation Contribution : 7.1061 %
||T1||/||T2|| : 3.6156
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 32 | | -0.670522 |
| 7 7 | 1 1 | 34 | | 0.670522 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 17 17 | 783 | 0.150382 |
| 5 5 7 7 | 1 1 1 1 | 18 18 | 1077 | -0.150382 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9718
Printed all single excitations greater than 0.192763
Printed all double excitations greater than 0.053315
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= 1.383553
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.378654 37.515072
2 1.385426 37.699355
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= 1.385426
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.378623 37.514248
2 1.385390 37.698371
Converged root to diff. 0.000036 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -197.317901866898410
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 37.5142 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 45.8140 %
Double Excitation Contribution : 54.1860 %
||T1||/||T2|| : 0.9195
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 2 | 26 | | 0.630583 |
| 6 6 | 1 1 | 32 | | -0.150757 |
| 7 7 | 1 1 | 34 | | -0.150757 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 17 17 | 783 | -0.442882 |
| 5 5 6 6 | 2 1 1 1 | 18 17 | 800 | 0.225648 |
| 5 5 7 7 | 1 1 1 1 | 18 18 | 1077 | -0.442882 |
| 5 5 7 7 | 2 1 1 1 | 19 18 | 1095 | 0.225648 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9681
Printed all single excitations greater than 0.135372
Printed all double excitations greater than 0.147222
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 37.6984 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 16.3777 %
Double Excitation Contribution : 83.6223 %
||T1||/||T2|| : 0.4426
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 32 | | 0.284005 |
| 7 7 | 1 1 | 34 | | -0.284005 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 17 17 | 783 | 0.560580 |
| 5 5 6 6 | 2 1 1 1 | 18 17 | 800 | -0.291442 |
| 5 5 7 7 | 1 1 1 1 | 18 18 | 1077 | -0.560580 |
| 5 5 7 7 | 2 1 1 1 | 19 18 | 1095 | 0.291442 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9796
Printed all single excitations greater than 0.080939
Printed all double excitations greater than 0.182891
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.378623
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.378733 37.517220
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.378733
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.378731 37.517188
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -197.324560218963825
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 37.5172 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 45.8643 %
Double Excitation Contribution : 54.1357 %
||T1||/||T2|| : 0.9204
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 2 | 26 | | 0.630924 |
| 6 6 | 1 1 | 32 | | -0.150852 |
| 7 7 | 1 1 | 34 | | -0.150852 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 17 17 | 783 | -0.442638 |
| 5 5 6 6 | 2 1 1 1 | 18 17 | 800 | 0.225573 |
| 5 5 7 7 | 1 1 1 1 | 18 18 | 1077 | -0.442638 |
| 5 5 7 7 | 2 1 1 1 | 19 18 | 1095 | 0.225573 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9681
Printed all single excitations greater than 0.135446
Printed all double excitations greater than 0.147154
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 5199
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= 1.428744
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.3110540213 35.6755946935
2 1.3996716757 38.0870037346
3 1.4306472312 38.9298914782
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -197.392237520481217
@@ 1 2 -197.303619866101116
@@ 1 3 -197.272644310534218
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 35.6756 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5648 %
Double Excitation Contribution (+/-): 0.1559 % / 0.2793 %
||T1||/||T2|| : 15.1250
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 16 | | 0.222687 |
| 3 3 | 1 1 | 18 | | 0.222687 |
| 5 5 | 1 2 | 26 | | 0.443564 |
| 6 6 | 1 1 | 32 | | 0.578761 |
| 7 7 | 1 1 | 34 | | 0.578761 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 2 1 2 2 | 27 6 | (-) 357 | 0.002763 |
| 5 1 5 1 | 2 1 2 3 | 27 11 | (+) 362 | 0.003083 |
| 5 1 5 1 | 2 1 2 3 | 27 11 | (-) 362 | -0.004128 |
| 5 1 5 1 | 1 2 2 3 | 26 12 | (-) 337 | 0.006639 |
| 5 1 5 1 | 2 2 2 3 | 27 12 | (+) 363 | -0.002777 |
| 5 1 5 1 | 2 4 2 3 | 27 14 | (+) 365 | 0.002690 |
| 6 1 6 1 | 1 1 1 3 | 32 11 | (+) 507 | 0.004676 |
| 6 1 6 1 | 1 1 1 3 | 32 11 | (-) 507 | -0.002652 |
| 6 1 6 1 | 1 2 1 3 | 32 12 | (+) 508 | -0.004098 |
| 6 1 6 1 | 1 2 1 3 | 32 12 | (-) 508 | 0.003643 |
| 7 1 7 1 | 1 1 1 3 | 34 11 | (+) 572 | 0.004676 |
| 7 1 7 1 | 1 1 1 3 | 34 11 | (-) 572 | -0.002652 |
| 7 1 7 1 | 1 2 1 3 | 34 12 | (+) 573 | -0.004098 |
| 7 1 7 1 | 1 2 1 3 | 34 12 | (-) 573 | 0.003643 |
| 3 2 3 2 | 1 1 1 1 | 18 16 | (+) 169 | -0.003840 |
| 5 2 5 2 | 2 1 2 1 | 27 16 | (+) 367 | -0.004848 |
| 5 2 5 2 | 2 1 2 1 | 27 16 | (-) 367 | 0.004484 |
| 5 2 5 2 | 1 2 2 1 | 26 17 | (-) 342 | -0.002642 |
| 6 2 6 2 | 1 1 1 1 | 32 16 | (+) 512 | -0.003071 |
| 6 2 6 2 | 1 1 1 1 | 32 16 | (-) 512 | 0.004765 |
| 6 2 6 2 | 1 2 1 1 | 32 17 | (+) 513 | -0.003517 |
| 7 2 7 2 | 1 1 1 1 | 34 16 | (+) 577 | -0.007095 |
| 7 2 7 2 | 1 1 1 1 | 34 16 | (-) 577 | 0.003398 |
| 5 3 5 3 | 2 1 2 1 | 27 18 | (+) 369 | -0.004848 |
| 5 3 5 3 | 2 1 2 1 | 27 18 | (-) 369 | 0.004484 |
| 5 3 5 3 | 1 2 2 1 | 26 19 | (-) 344 | -0.002642 |
| 6 3 6 3 | 1 1 1 1 | 32 18 | (+) 514 | -0.007095 |
| 6 3 6 3 | 1 1 1 1 | 32 18 | (-) 514 | 0.003398 |
| 7 3 7 3 | 1 1 1 1 | 34 18 | (+) 579 | -0.003071 |
| 7 3 7 3 | 1 1 1 1 | 34 18 | (-) 579 | 0.004765 |
| 7 3 7 3 | 1 2 1 1 | 34 19 | (+) 580 | -0.003517 |
| 5 5 5 5 | 3 1 2 2 | 28 26 | (-) 404 | 0.002920 |
| 6 5 6 5 | 1 1 1 2 | 32 26 | (+) 522 | -0.004245 |
| 6 5 6 5 | 1 2 1 2 | 32 27 | (+) 523 | -0.007120 |
| 6 5 6 5 | 1 2 1 2 | 32 27 | (-) 523 | -0.003475 |
| 6 5 6 5 | 1 3 1 2 | 32 28 | (-) 524 | -0.004348 |
| 7 5 7 5 | 1 1 1 2 | 34 26 | (+) 587 | -0.004245 |
| 7 5 7 5 | 1 2 1 2 | 34 27 | (+) 588 | -0.007120 |
| 7 5 7 5 | 1 2 1 2 | 34 27 | (-) 588 | -0.003475 |
| 7 5 7 5 | 1 3 1 2 | 34 28 | (-) 589 | -0.004348 |
| 7 6 7 6 | 1 1 1 1 | 34 32 | (+) 593 | -0.012617 |
| 6 2 5 1 | 1 2 2 3 | 15 6 | (-) 741 | -0.003465 |
| 5 2 6 1 | 1 1 1 3 | 17 5 | (+) 771 | 0.011966 |
| 5 2 6 1 | 1 1 1 3 | 17 5 | (-) 771 | 0.002843 |
| 5 2 6 1 | 2 1 1 3 | 18 5 | (+) 788 | -0.006106 |
| 5 2 6 1 | 1 2 1 3 | 17 6 | (+) 772 | -0.003502 |
| 5 2 6 1 | 1 2 1 3 | 17 6 | (-) 772 | -0.003399 |
| 6 1 5 2 | 1 2 2 1 | 15 8 | (+) 743 | 0.004087 |
| 6 1 5 2 | 1 3 2 1 | 15 9 | (-) 744 | 0.002914 |
| 5 1 6 2 | 1 3 1 1 | 17 9 | (-) 775 | 0.002764 |
| 6 4 5 3 | 1 1 2 1 | 15 12 | (-) 747 | -0.002914 |
| 5 4 6 3 | 1 1 1 1 | 17 12 | (-) 778 | -0.002764 |
| 5 6 6 5 | 4 1 1 2 | 20 15 | (-) 835 | -0.003540 |
| 8 6 7 5 | 1 1 1 2 | 23 15 | (-) 898 | 0.003540 |
| 5 5 6 6 | 3 1 1 1 | 19 17 | (-) 818 | 0.002756 |
| 5 5 6 6 | 4 1 1 1 | 20 17 | (-) 837 | -0.003767 |
| 8 5 7 6 | 1 1 1 1 | 23 17 | (-) 900 | 0.003767 |
| 7 3 5 1 | 1 2 2 3 | 15 6 | (-) 1017 | -0.003465 |
| 5 3 7 1 | 1 1 1 3 | 18 5 | (+) 1064 | 0.011966 |
| 5 3 7 1 | 1 1 1 3 | 18 5 | (-) 1064 | 0.002843 |
| 5 3 7 1 | 2 1 1 3 | 19 5 | (+) 1082 | -0.006106 |
| 5 3 7 1 | 1 2 1 3 | 18 6 | (+) 1065 | -0.003502 |
| 5 3 7 1 | 1 2 1 3 | 18 6 | (-) 1065 | -0.003399 |
| 7 4 5 2 | 1 1 2 1 | 15 7 | (-) 1018 | -0.002914 |
| 5 4 7 2 | 1 1 1 1 | 18 7 | (-) 1066 | -0.002764 |
| 7 1 5 3 | 1 2 2 1 | 15 9 | (+) 1020 | 0.004087 |
| 7 1 5 3 | 1 3 2 1 | 15 10 | (-) 1021 | -0.002914 |
| 5 1 7 3 | 1 3 1 1 | 18 10 | (-) 1069 | -0.002764 |
| 8 7 6 5 | 1 1 1 2 | 17 15 | (-) 1057 | 0.003540 |
| 5 7 7 5 | 4 1 1 2 | 21 15 | (-) 1131 | 0.003540 |
| 5 8 7 6 | 1 1 1 1 | 18 17 | (-) 1076 | -0.003767 |
| 5 5 7 7 | 3 1 1 1 | 20 18 | (-) 1114 | 0.002756 |
| 5 5 7 7 | 4 1 1 1 | 21 18 | (-) 1134 | 0.003767 |
| 6 3 7 2 | 1 1 1 1 | 12 4 | (+) 1252 | 0.004155 |
| 6 3 7 2 | 1 2 1 1 | 12 5 | (+) 1253 | -0.002820 |
| 7 2 6 3 | 1 1 1 1 | 10 6 | (+) 1233 | 0.004155 |
| 7 2 6 3 | 1 2 1 1 | 10 7 | (+) 1234 | -0.002820 |
| 5 5 1 1 | 1 1 3 2 | 13 7 | (-) 1358 | 0.007282 |
| 5 5 1 1 | 2 1 3 2 | 14 7 | (+) 1371 | -0.004176 |
| 5 5 1 1 | 2 1 3 2 | 14 7 | (-) 1371 | -0.007659 |
| 5 5 1 1 | 2 1 3 3 | 14 13 | (-) 1377 | -0.012196 |
| 5 5 1 1 | 3 1 3 3 | 15 13 | (-) 1391 | 0.002647 |
| 6 5 2 1 | 1 1 1 2 | 19 7 | (+) 1451 | -0.004415 |
| 6 5 2 1 | 1 1 1 2 | 19 7 | (-) 1451 | 0.002719 |
| 6 5 2 1 | 1 2 1 2 | 19 8 | (-) 1452 | -0.003003 |
| 6 5 2 1 | 1 1 1 3 | 19 13 | (-) 1457 | -0.009698 |
| 6 5 2 1 | 1 2 1 3 | 19 14 | (+) 1458 | -0.006432 |
| 6 5 2 1 | 1 2 1 3 | 19 14 | (-) 1458 | 0.010235 |
| 7 5 3 1 | 1 1 1 2 | 21 7 | (+) 1490 | -0.004415 |
| 7 5 3 1 | 1 1 1 2 | 21 7 | (-) 1490 | 0.002719 |
| 7 5 3 1 | 1 2 1 2 | 21 8 | (-) 1491 | -0.003003 |
| 7 5 3 1 | 1 1 1 3 | 21 13 | (-) 1496 | -0.009698 |
| 7 5 3 1 | 1 2 1 3 | 21 14 | (+) 1497 | -0.006432 |
| 7 5 3 1 | 1 2 1 3 | 21 14 | (-) 1497 | 0.010235 |
| 1 5 5 1 | 2 1 2 2 | 29 7 | (-) 1686 | -0.003081 |
| 1 5 5 1 | 2 1 2 3 | 29 13 | (-) 1692 | -0.006963 |
| 1 5 5 1 | 1 2 2 3 | 28 14 | (-) 1665 | -0.003290 |
| 1 5 5 1 | 2 2 2 3 | 29 14 | (-) 1693 | 0.004401 |
| 2 5 6 1 | 1 1 1 2 | 33 7 | (-) 1808 | -0.006600 |
| 2 5 6 1 | 2 1 1 3 | 34 13 | (-) 1847 | 0.007588 |
| 3 5 7 1 | 1 1 1 2 | 35 7 | (-) 1875 | -0.006600 |
| 3 5 7 1 | 2 1 1 3 | 36 13 | (-) 1916 | 0.007588 |
| 7 6 3 2 | 1 1 1 1 | 21 19 | (+) 1502 | -0.006828 |
| 1 6 5 2 | 2 1 2 1 | 29 19 | (-) 1698 | -0.004429 |
| 2 6 6 2 | 1 1 1 1 | 33 19 | (-) 1820 | -0.009460 |
| 2 6 6 2 | 2 1 1 1 | 34 19 | (-) 1853 | 0.004852 |
| 3 6 7 2 | 1 1 1 1 | 35 19 | (-) 1887 | -0.007407 |
| 3 6 7 2 | 2 1 1 1 | 36 19 | (-) 1922 | 0.003893 |
| 1 7 5 3 | 2 1 2 1 | 29 21 | (-) 1700 | -0.004429 |
| 2 7 6 3 | 1 1 1 1 | 33 21 | (-) 1822 | -0.007407 |
| 2 7 6 3 | 2 1 1 1 | 34 21 | (-) 1855 | 0.003893 |
| 3 7 7 3 | 1 1 1 1 | 35 21 | (-) 1889 | -0.009460 |
| 3 7 7 3 | 2 1 1 1 | 36 21 | (-) 1924 | 0.004852 |
| 3 2 7 6 | 1 1 1 1 | 35 33 | (+) 1901 | 0.003562 |
| 2 6 5 1 | 2 1 2 3 | 17 5 | (-) 2080 | 0.002788 |
| 1 6 6 1 | 3 1 1 2 | 20 3 | (-) 2132 | -0.002978 |
| 4 6 7 1 | 1 1 1 2 | 23 3 | (-) 2195 | 0.002978 |
| 1 5 6 2 | 2 1 1 1 | 19 7 | (-) 2117 | -0.003753 |
| 1 5 6 2 | 3 1 1 1 | 20 7 | (-) 2136 | -0.004012 |
| 4 5 7 2 | 1 1 1 1 | 23 7 | (-) 2199 | 0.004012 |
| 3 7 5 1 | 2 1 2 3 | 17 5 | (-) 2356 | 0.002788 |
| 4 7 6 1 | 1 1 1 2 | 18 3 | (-) 2371 | 0.002978 |
| 1 7 7 1 | 3 1 1 2 | 21 3 | (-) 2428 | 0.002978 |
| 4 5 6 3 | 1 1 1 1 | 18 8 | (-) 2376 | 0.004012 |
| 1 5 7 3 | 2 1 1 1 | 20 8 | (-) 2413 | -0.003753 |
| 1 5 7 3 | 3 1 1 1 | 21 8 | (-) 2433 | 0.004012 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9845
Printed all single excitations greater than 0.199564
Printed all double excitations greater than 0.002639
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 38.0870 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4588 %
Double Excitation Contribution (+/-): 0.1326 % / 0.4087 %
||T1||/||T2|| : 13.5561
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 32 | | 0.678418 |
| 7 7 | 1 1 | 34 | | -0.678418 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 34 32 | (-) 593 | -0.019050 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9596
Printed all single excitations greater than 0.199458
Printed all double excitations greater than 0.014713
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 38.9299 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8847 %
Double Excitation Contribution (+/-): 0.2089 % / 0.9064 %
||T1||/||T2|| : 9.4162
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 2 | 26 | | 0.847663 |
| 5 5 | 2 2 | 27 | | -0.206354 |
| 6 6 | 1 1 | 32 | | -0.312387 |
| 7 7 | 1 1 | 34 | | -0.312387 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 2 1 3 3 | 14 13 | (-) 1377 | -0.026443 |
| 2 5 6 1 | 1 1 1 3 | 33 13 | (-) 1814 | -0.022238 |
| 3 5 7 1 | 1 1 1 3 | 35 13 | (-) 1881 | -0.022238 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9788
Printed all single excitations greater than 0.198882
Printed all double excitations greater than 0.021121
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= 1.430647
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.311055 35.675623
2 1.399673 38.087029
3 1.430649 38.929940
Converged root to diff. -0.000002 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -197.272642509273879
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 35.6756 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5648 %
Double Excitation Contribution (+/-): 0.1559 % / 0.2793 %
||T1||/||T2|| : 15.1251
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 16 | | 0.222688 |
| 3 3 | 1 1 | 18 | | 0.222688 |
| 5 5 | 1 2 | 26 | | 0.443560 |
| 6 6 | 1 1 | 32 | | 0.578763 |
| 7 7 | 1 1 | 34 | | 0.578763 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 2 1 2 2 | 27 6 | (-) 357 | 0.002763 |
| 5 1 5 1 | 2 1 2 3 | 27 11 | (+) 362 | 0.003083 |
| 5 1 5 1 | 2 1 2 3 | 27 11 | (-) 362 | -0.004128 |
| 5 1 5 1 | 1 2 2 3 | 26 12 | (-) 337 | 0.006639 |
| 5 1 5 1 | 2 2 2 3 | 27 12 | (+) 363 | -0.002777 |
| 5 1 5 1 | 2 4 2 3 | 27 14 | (+) 365 | 0.002690 |
| 6 1 6 1 | 1 1 1 3 | 32 11 | (+) 507 | 0.004676 |
| 6 1 6 1 | 1 1 1 3 | 32 11 | (-) 507 | -0.002652 |
| 6 1 6 1 | 1 2 1 3 | 32 12 | (+) 508 | -0.004098 |
| 6 1 6 1 | 1 2 1 3 | 32 12 | (-) 508 | 0.003643 |
| 7 1 7 1 | 1 1 1 3 | 34 11 | (+) 572 | 0.004676 |
| 7 1 7 1 | 1 1 1 3 | 34 11 | (-) 572 | -0.002652 |
| 7 1 7 1 | 1 2 1 3 | 34 12 | (+) 573 | -0.004098 |
| 7 1 7 1 | 1 2 1 3 | 34 12 | (-) 573 | 0.003643 |
| 3 2 3 2 | 1 1 1 1 | 18 16 | (+) 169 | -0.003840 |
| 5 2 5 2 | 2 1 2 1 | 27 16 | (+) 367 | -0.004848 |
| 5 2 5 2 | 2 1 2 1 | 27 16 | (-) 367 | 0.004484 |
| 5 2 5 2 | 1 2 2 1 | 26 17 | (-) 342 | -0.002642 |
| 6 2 6 2 | 1 1 1 1 | 32 16 | (+) 512 | -0.003071 |
| 6 2 6 2 | 1 1 1 1 | 32 16 | (-) 512 | 0.004765 |
| 6 2 6 2 | 1 2 1 1 | 32 17 | (+) 513 | -0.003517 |
| 7 2 7 2 | 1 1 1 1 | 34 16 | (+) 577 | -0.007095 |
| 7 2 7 2 | 1 1 1 1 | 34 16 | (-) 577 | 0.003398 |
| 5 3 5 3 | 2 1 2 1 | 27 18 | (+) 369 | -0.004848 |
| 5 3 5 3 | 2 1 2 1 | 27 18 | (-) 369 | 0.004484 |
| 5 3 5 3 | 1 2 2 1 | 26 19 | (-) 344 | -0.002642 |
| 6 3 6 3 | 1 1 1 1 | 32 18 | (+) 514 | -0.007095 |
| 6 3 6 3 | 1 1 1 1 | 32 18 | (-) 514 | 0.003398 |
| 7 3 7 3 | 1 1 1 1 | 34 18 | (+) 579 | -0.003071 |
| 7 3 7 3 | 1 1 1 1 | 34 18 | (-) 579 | 0.004765 |
| 7 3 7 3 | 1 2 1 1 | 34 19 | (+) 580 | -0.003517 |
| 5 5 5 5 | 3 1 2 2 | 28 26 | (-) 404 | 0.002920 |
| 6 5 6 5 | 1 1 1 2 | 32 26 | (+) 522 | -0.004245 |
| 6 5 6 5 | 1 2 1 2 | 32 27 | (+) 523 | -0.007120 |
| 6 5 6 5 | 1 2 1 2 | 32 27 | (-) 523 | -0.003475 |
| 6 5 6 5 | 1 3 1 2 | 32 28 | (-) 524 | -0.004348 |
| 7 5 7 5 | 1 1 1 2 | 34 26 | (+) 587 | -0.004245 |
| 7 5 7 5 | 1 2 1 2 | 34 27 | (+) 588 | -0.007120 |
| 7 5 7 5 | 1 2 1 2 | 34 27 | (-) 588 | -0.003475 |
| 7 5 7 5 | 1 3 1 2 | 34 28 | (-) 589 | -0.004348 |
| 7 6 7 6 | 1 1 1 1 | 34 32 | (+) 593 | -0.012617 |
| 6 2 5 1 | 1 2 2 3 | 15 6 | (-) 741 | -0.003465 |
| 5 2 6 1 | 1 1 1 3 | 17 5 | (+) 771 | 0.011966 |
| 5 2 6 1 | 1 1 1 3 | 17 5 | (-) 771 | 0.002843 |
| 5 2 6 1 | 2 1 1 3 | 18 5 | (+) 788 | -0.006106 |
| 5 2 6 1 | 1 2 1 3 | 17 6 | (+) 772 | -0.003502 |
| 5 2 6 1 | 1 2 1 3 | 17 6 | (-) 772 | -0.003399 |
| 6 1 5 2 | 1 2 2 1 | 15 8 | (+) 743 | 0.004087 |
| 6 1 5 2 | 1 3 2 1 | 15 9 | (-) 744 | 0.002914 |
| 5 1 6 2 | 1 3 1 1 | 17 9 | (-) 775 | 0.002764 |
| 6 4 5 3 | 1 1 2 1 | 15 12 | (-) 747 | -0.002914 |
| 5 4 6 3 | 1 1 1 1 | 17 12 | (-) 778 | -0.002764 |
| 5 6 6 5 | 4 1 1 2 | 20 15 | (-) 835 | -0.003540 |
| 8 6 7 5 | 1 1 1 2 | 23 15 | (-) 898 | 0.003540 |
| 5 5 6 6 | 3 1 1 1 | 19 17 | (-) 818 | 0.002756 |
| 5 5 6 6 | 4 1 1 1 | 20 17 | (-) 837 | -0.003767 |
| 8 5 7 6 | 1 1 1 1 | 23 17 | (-) 900 | 0.003767 |
| 7 3 5 1 | 1 2 2 3 | 15 6 | (-) 1017 | -0.003465 |
| 5 3 7 1 | 1 1 1 3 | 18 5 | (+) 1064 | 0.011966 |
| 5 3 7 1 | 1 1 1 3 | 18 5 | (-) 1064 | 0.002843 |
| 5 3 7 1 | 2 1 1 3 | 19 5 | (+) 1082 | -0.006106 |
| 5 3 7 1 | 1 2 1 3 | 18 6 | (+) 1065 | -0.003502 |
| 5 3 7 1 | 1 2 1 3 | 18 6 | (-) 1065 | -0.003399 |
| 7 4 5 2 | 1 1 2 1 | 15 7 | (-) 1018 | -0.002914 |
| 5 4 7 2 | 1 1 1 1 | 18 7 | (-) 1066 | -0.002764 |
| 7 1 5 3 | 1 2 2 1 | 15 9 | (+) 1020 | 0.004087 |
| 7 1 5 3 | 1 3 2 1 | 15 10 | (-) 1021 | -0.002914 |
| 5 1 7 3 | 1 3 1 1 | 18 10 | (-) 1069 | -0.002764 |
| 8 7 6 5 | 1 1 1 2 | 17 15 | (-) 1057 | 0.003540 |
| 5 7 7 5 | 4 1 1 2 | 21 15 | (-) 1131 | 0.003540 |
| 5 8 7 6 | 1 1 1 1 | 18 17 | (-) 1076 | -0.003767 |
| 5 5 7 7 | 3 1 1 1 | 20 18 | (-) 1114 | 0.002756 |
| 5 5 7 7 | 4 1 1 1 | 21 18 | (-) 1134 | 0.003767 |
| 6 3 7 2 | 1 1 1 1 | 12 4 | (+) 1252 | 0.004155 |
| 6 3 7 2 | 1 2 1 1 | 12 5 | (+) 1253 | -0.002820 |
| 7 2 6 3 | 1 1 1 1 | 10 6 | (+) 1233 | 0.004155 |
| 7 2 6 3 | 1 2 1 1 | 10 7 | (+) 1234 | -0.002820 |
| 5 5 1 1 | 1 1 3 2 | 13 7 | (-) 1358 | 0.007282 |
| 5 5 1 1 | 2 1 3 2 | 14 7 | (+) 1371 | -0.004176 |
| 5 5 1 1 | 2 1 3 2 | 14 7 | (-) 1371 | -0.007659 |
| 5 5 1 1 | 2 1 3 3 | 14 13 | (-) 1377 | -0.012196 |
| 5 5 1 1 | 3 1 3 3 | 15 13 | (-) 1391 | 0.002647 |
| 6 5 2 1 | 1 1 1 2 | 19 7 | (+) 1451 | -0.004415 |
| 6 5 2 1 | 1 1 1 2 | 19 7 | (-) 1451 | 0.002719 |
| 6 5 2 1 | 1 2 1 2 | 19 8 | (-) 1452 | -0.003003 |
| 6 5 2 1 | 1 1 1 3 | 19 13 | (-) 1457 | -0.009698 |
| 6 5 2 1 | 1 2 1 3 | 19 14 | (+) 1458 | -0.006432 |
| 6 5 2 1 | 1 2 1 3 | 19 14 | (-) 1458 | 0.010235 |
| 7 5 3 1 | 1 1 1 2 | 21 7 | (+) 1490 | -0.004415 |
| 7 5 3 1 | 1 1 1 2 | 21 7 | (-) 1490 | 0.002719 |
| 7 5 3 1 | 1 2 1 2 | 21 8 | (-) 1491 | -0.003003 |
| 7 5 3 1 | 1 1 1 3 | 21 13 | (-) 1496 | -0.009698 |
| 7 5 3 1 | 1 2 1 3 | 21 14 | (+) 1497 | -0.006432 |
| 7 5 3 1 | 1 2 1 3 | 21 14 | (-) 1497 | 0.010235 |
| 1 5 5 1 | 2 1 2 2 | 29 7 | (-) 1686 | -0.003081 |
| 1 5 5 1 | 2 1 2 3 | 29 13 | (-) 1692 | -0.006963 |
| 1 5 5 1 | 1 2 2 3 | 28 14 | (-) 1665 | -0.003290 |
| 1 5 5 1 | 2 2 2 3 | 29 14 | (-) 1693 | 0.004401 |
| 2 5 6 1 | 1 1 1 2 | 33 7 | (-) 1808 | -0.006600 |
| 2 5 6 1 | 2 1 1 3 | 34 13 | (-) 1847 | 0.007588 |
| 3 5 7 1 | 1 1 1 2 | 35 7 | (-) 1875 | -0.006600 |
| 3 5 7 1 | 2 1 1 3 | 36 13 | (-) 1916 | 0.007588 |
| 7 6 3 2 | 1 1 1 1 | 21 19 | (+) 1502 | -0.006828 |
| 1 6 5 2 | 2 1 2 1 | 29 19 | (-) 1698 | -0.004429 |
| 2 6 6 2 | 1 1 1 1 | 33 19 | (-) 1820 | -0.009460 |
| 2 6 6 2 | 2 1 1 1 | 34 19 | (-) 1853 | 0.004852 |
| 3 6 7 2 | 1 1 1 1 | 35 19 | (-) 1887 | -0.007407 |
| 3 6 7 2 | 2 1 1 1 | 36 19 | (-) 1922 | 0.003893 |
| 1 7 5 3 | 2 1 2 1 | 29 21 | (-) 1700 | -0.004429 |
| 2 7 6 3 | 1 1 1 1 | 33 21 | (-) 1822 | -0.007407 |
| 2 7 6 3 | 2 1 1 1 | 34 21 | (-) 1855 | 0.003893 |
| 3 7 7 3 | 1 1 1 1 | 35 21 | (-) 1889 | -0.009460 |
| 3 7 7 3 | 2 1 1 1 | 36 21 | (-) 1924 | 0.004852 |
| 3 2 7 6 | 1 1 1 1 | 35 33 | (+) 1901 | 0.003562 |
| 2 6 5 1 | 2 1 2 3 | 17 5 | (-) 2080 | 0.002788 |
| 1 6 6 1 | 3 1 1 2 | 20 3 | (-) 2132 | -0.002978 |
| 4 6 7 1 | 1 1 1 2 | 23 3 | (-) 2195 | 0.002978 |
| 1 5 6 2 | 2 1 1 1 | 19 7 | (-) 2117 | -0.003753 |
| 1 5 6 2 | 3 1 1 1 | 20 7 | (-) 2136 | -0.004011 |
| 4 5 7 2 | 1 1 1 1 | 23 7 | (-) 2199 | 0.004011 |
| 3 7 5 1 | 2 1 2 3 | 17 5 | (-) 2356 | 0.002788 |
| 4 7 6 1 | 1 1 1 2 | 18 3 | (-) 2371 | 0.002978 |
| 1 7 7 1 | 3 1 1 2 | 21 3 | (-) 2428 | 0.002978 |
| 4 5 6 3 | 1 1 1 1 | 18 8 | (-) 2376 | 0.004011 |
| 1 5 7 3 | 2 1 1 1 | 20 8 | (-) 2413 | -0.003753 |
| 1 5 7 3 | 3 1 1 1 | 21 8 | (-) 2433 | 0.004011 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9845
Printed all single excitations greater than 0.199564
Printed all double excitations greater than 0.002639
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 38.0870 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4588 %
Double Excitation Contribution (+/-): 0.1326 % / 0.4087 %
||T1||/||T2|| : 13.5561
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 32 | | 0.678418 |
| 7 7 | 1 1 | 34 | | -0.678418 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 34 32 | (-) 593 | -0.019050 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9596
Printed all single excitations greater than 0.199458
Printed all double excitations greater than 0.014713
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 38.9299 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8847 %
Double Excitation Contribution (+/-): 0.2089 % / 0.9064 %
||T1||/||T2|| : 9.4162
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 2 | 26 | | 0.847664 |
| 5 5 | 2 2 | 27 | | -0.206354 |
| 6 6 | 1 1 | 32 | | -0.312385 |
| 7 7 | 1 1 | 34 | | -0.312385 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 2 1 3 3 | 14 13 | (-) 1377 | -0.026443 |
| 2 5 6 1 | 1 1 1 3 | 33 13 | (-) 1814 | -0.022238 |
| 3 5 7 1 | 1 1 1 3 | 35 13 | (-) 1881 | -0.022238 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9788
Printed all single excitations greater than 0.198882
Printed all double excitations greater than 0.021121
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= 1.399673
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.311038 35.675162
2 1.399667 38.086880
Converged root to diff. 0.000005 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -197.303624429953402
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 35.6752 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5648 %
Double Excitation Contribution (+/-): 0.1559 % / 0.2793 %
||T1||/||T2|| : 15.1251
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 16 | | 0.222688 |
| 3 3 | 1 1 | 18 | | 0.222688 |
| 5 5 | 1 2 | 26 | | 0.443560 |
| 6 6 | 1 1 | 32 | | 0.578763 |
| 7 7 | 1 1 | 34 | | 0.578763 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 2 1 2 2 | 27 6 | (-) 357 | 0.002763 |
| 5 1 5 1 | 2 1 2 3 | 27 11 | (+) 362 | 0.003083 |
| 5 1 5 1 | 2 1 2 3 | 27 11 | (-) 362 | -0.004128 |
| 5 1 5 1 | 1 2 2 3 | 26 12 | (-) 337 | 0.006639 |
| 5 1 5 1 | 2 2 2 3 | 27 12 | (+) 363 | -0.002777 |
| 5 1 5 1 | 2 4 2 3 | 27 14 | (+) 365 | 0.002690 |
| 6 1 6 1 | 1 1 1 3 | 32 11 | (+) 507 | 0.004676 |
| 6 1 6 1 | 1 1 1 3 | 32 11 | (-) 507 | -0.002652 |
| 6 1 6 1 | 1 2 1 3 | 32 12 | (+) 508 | -0.004098 |
| 6 1 6 1 | 1 2 1 3 | 32 12 | (-) 508 | 0.003643 |
| 7 1 7 1 | 1 1 1 3 | 34 11 | (+) 572 | 0.004676 |
| 7 1 7 1 | 1 1 1 3 | 34 11 | (-) 572 | -0.002652 |
| 7 1 7 1 | 1 2 1 3 | 34 12 | (+) 573 | -0.004098 |
| 7 1 7 1 | 1 2 1 3 | 34 12 | (-) 573 | 0.003643 |
| 3 2 3 2 | 1 1 1 1 | 18 16 | (+) 169 | -0.003840 |
| 5 2 5 2 | 2 1 2 1 | 27 16 | (+) 367 | -0.004848 |
| 5 2 5 2 | 2 1 2 1 | 27 16 | (-) 367 | 0.004484 |
| 5 2 5 2 | 1 2 2 1 | 26 17 | (-) 342 | -0.002642 |
| 6 2 6 2 | 1 1 1 1 | 32 16 | (+) 512 | -0.003071 |
| 6 2 6 2 | 1 1 1 1 | 32 16 | (-) 512 | 0.004765 |
| 6 2 6 2 | 1 2 1 1 | 32 17 | (+) 513 | -0.003517 |
| 7 2 7 2 | 1 1 1 1 | 34 16 | (+) 577 | -0.007095 |
| 7 2 7 2 | 1 1 1 1 | 34 16 | (-) 577 | 0.003398 |
| 5 3 5 3 | 2 1 2 1 | 27 18 | (+) 369 | -0.004848 |
| 5 3 5 3 | 2 1 2 1 | 27 18 | (-) 369 | 0.004484 |
| 5 3 5 3 | 1 2 2 1 | 26 19 | (-) 344 | -0.002642 |
| 6 3 6 3 | 1 1 1 1 | 32 18 | (+) 514 | -0.007095 |
| 6 3 6 3 | 1 1 1 1 | 32 18 | (-) 514 | 0.003398 |
| 7 3 7 3 | 1 1 1 1 | 34 18 | (+) 579 | -0.003071 |
| 7 3 7 3 | 1 1 1 1 | 34 18 | (-) 579 | 0.004765 |
| 7 3 7 3 | 1 2 1 1 | 34 19 | (+) 580 | -0.003517 |
| 5 5 5 5 | 3 1 2 2 | 28 26 | (-) 404 | 0.002920 |
| 6 5 6 5 | 1 1 1 2 | 32 26 | (+) 522 | -0.004245 |
| 6 5 6 5 | 1 2 1 2 | 32 27 | (+) 523 | -0.007120 |
| 6 5 6 5 | 1 2 1 2 | 32 27 | (-) 523 | -0.003475 |
| 6 5 6 5 | 1 3 1 2 | 32 28 | (-) 524 | -0.004348 |
| 7 5 7 5 | 1 1 1 2 | 34 26 | (+) 587 | -0.004245 |
| 7 5 7 5 | 1 2 1 2 | 34 27 | (+) 588 | -0.007120 |
| 7 5 7 5 | 1 2 1 2 | 34 27 | (-) 588 | -0.003475 |
| 7 5 7 5 | 1 3 1 2 | 34 28 | (-) 589 | -0.004348 |
| 7 6 7 6 | 1 1 1 1 | 34 32 | (+) 593 | -0.012617 |
| 6 2 5 1 | 1 2 2 3 | 15 6 | (-) 741 | -0.003465 |
| 5 2 6 1 | 1 1 1 3 | 17 5 | (+) 771 | 0.011966 |
| 5 2 6 1 | 1 1 1 3 | 17 5 | (-) 771 | 0.002843 |
| 5 2 6 1 | 2 1 1 3 | 18 5 | (+) 788 | -0.006106 |
| 5 2 6 1 | 1 2 1 3 | 17 6 | (+) 772 | -0.003502 |
| 5 2 6 1 | 1 2 1 3 | 17 6 | (-) 772 | -0.003399 |
| 6 1 5 2 | 1 2 2 1 | 15 8 | (+) 743 | 0.004087 |
| 6 1 5 2 | 1 3 2 1 | 15 9 | (-) 744 | 0.002914 |
| 5 1 6 2 | 1 3 1 1 | 17 9 | (-) 775 | 0.002764 |
| 6 4 5 3 | 1 1 2 1 | 15 12 | (-) 747 | -0.002914 |
| 5 4 6 3 | 1 1 1 1 | 17 12 | (-) 778 | -0.002764 |
| 5 6 6 5 | 4 1 1 2 | 20 15 | (-) 835 | -0.003540 |
| 8 6 7 5 | 1 1 1 2 | 23 15 | (-) 898 | 0.003540 |
| 5 5 6 6 | 3 1 1 1 | 19 17 | (-) 818 | 0.002756 |
| 5 5 6 6 | 4 1 1 1 | 20 17 | (-) 837 | -0.003767 |
| 8 5 7 6 | 1 1 1 1 | 23 17 | (-) 900 | 0.003767 |
| 7 3 5 1 | 1 2 2 3 | 15 6 | (-) 1017 | -0.003465 |
| 5 3 7 1 | 1 1 1 3 | 18 5 | (+) 1064 | 0.011966 |
| 5 3 7 1 | 1 1 1 3 | 18 5 | (-) 1064 | 0.002843 |
| 5 3 7 1 | 2 1 1 3 | 19 5 | (+) 1082 | -0.006106 |
| 5 3 7 1 | 1 2 1 3 | 18 6 | (+) 1065 | -0.003502 |
| 5 3 7 1 | 1 2 1 3 | 18 6 | (-) 1065 | -0.003399 |
| 7 4 5 2 | 1 1 2 1 | 15 7 | (-) 1018 | -0.002914 |
| 5 4 7 2 | 1 1 1 1 | 18 7 | (-) 1066 | -0.002764 |
| 7 1 5 3 | 1 2 2 1 | 15 9 | (+) 1020 | 0.004087 |
| 7 1 5 3 | 1 3 2 1 | 15 10 | (-) 1021 | -0.002914 |
| 5 1 7 3 | 1 3 1 1 | 18 10 | (-) 1069 | -0.002764 |
| 8 7 6 5 | 1 1 1 2 | 17 15 | (-) 1057 | 0.003540 |
| 5 7 7 5 | 4 1 1 2 | 21 15 | (-) 1131 | 0.003540 |
| 5 8 7 6 | 1 1 1 1 | 18 17 | (-) 1076 | -0.003767 |
| 5 5 7 7 | 3 1 1 1 | 20 18 | (-) 1114 | 0.002756 |
| 5 5 7 7 | 4 1 1 1 | 21 18 | (-) 1134 | 0.003767 |
| 6 3 7 2 | 1 1 1 1 | 12 4 | (+) 1252 | 0.004155 |
| 6 3 7 2 | 1 2 1 1 | 12 5 | (+) 1253 | -0.002820 |
| 7 2 6 3 | 1 1 1 1 | 10 6 | (+) 1233 | 0.004155 |
| 7 2 6 3 | 1 2 1 1 | 10 7 | (+) 1234 | -0.002820 |
| 5 5 1 1 | 1 1 3 2 | 13 7 | (-) 1358 | 0.007282 |
| 5 5 1 1 | 2 1 3 2 | 14 7 | (+) 1371 | -0.004176 |
| 5 5 1 1 | 2 1 3 2 | 14 7 | (-) 1371 | -0.007659 |
| 5 5 1 1 | 2 1 3 3 | 14 13 | (-) 1377 | -0.012196 |
| 5 5 1 1 | 3 1 3 3 | 15 13 | (-) 1391 | 0.002647 |
| 6 5 2 1 | 1 1 1 2 | 19 7 | (+) 1451 | -0.004415 |
| 6 5 2 1 | 1 1 1 2 | 19 7 | (-) 1451 | 0.002719 |
| 6 5 2 1 | 1 2 1 2 | 19 8 | (-) 1452 | -0.003003 |
| 6 5 2 1 | 1 1 1 3 | 19 13 | (-) 1457 | -0.009698 |
| 6 5 2 1 | 1 2 1 3 | 19 14 | (+) 1458 | -0.006432 |
| 6 5 2 1 | 1 2 1 3 | 19 14 | (-) 1458 | 0.010235 |
| 7 5 3 1 | 1 1 1 2 | 21 7 | (+) 1490 | -0.004415 |
| 7 5 3 1 | 1 1 1 2 | 21 7 | (-) 1490 | 0.002719 |
| 7 5 3 1 | 1 2 1 2 | 21 8 | (-) 1491 | -0.003003 |
| 7 5 3 1 | 1 1 1 3 | 21 13 | (-) 1496 | -0.009698 |
| 7 5 3 1 | 1 2 1 3 | 21 14 | (+) 1497 | -0.006432 |
| 7 5 3 1 | 1 2 1 3 | 21 14 | (-) 1497 | 0.010235 |
| 1 5 5 1 | 2 1 2 2 | 29 7 | (-) 1686 | -0.003081 |
| 1 5 5 1 | 2 1 2 3 | 29 13 | (-) 1692 | -0.006963 |
| 1 5 5 1 | 1 2 2 3 | 28 14 | (-) 1665 | -0.003290 |
| 1 5 5 1 | 2 2 2 3 | 29 14 | (-) 1693 | 0.004401 |
| 2 5 6 1 | 1 1 1 2 | 33 7 | (-) 1808 | -0.006600 |
| 2 5 6 1 | 2 1 1 3 | 34 13 | (-) 1847 | 0.007588 |
| 3 5 7 1 | 1 1 1 2 | 35 7 | (-) 1875 | -0.006600 |
| 3 5 7 1 | 2 1 1 3 | 36 13 | (-) 1916 | 0.007588 |
| 7 6 3 2 | 1 1 1 1 | 21 19 | (+) 1502 | -0.006828 |
| 1 6 5 2 | 2 1 2 1 | 29 19 | (-) 1698 | -0.004429 |
| 2 6 6 2 | 1 1 1 1 | 33 19 | (-) 1820 | -0.009460 |
| 2 6 6 2 | 2 1 1 1 | 34 19 | (-) 1853 | 0.004852 |
| 3 6 7 2 | 1 1 1 1 | 35 19 | (-) 1887 | -0.007407 |
| 3 6 7 2 | 2 1 1 1 | 36 19 | (-) 1922 | 0.003893 |
| 1 7 5 3 | 2 1 2 1 | 29 21 | (-) 1700 | -0.004429 |
| 2 7 6 3 | 1 1 1 1 | 33 21 | (-) 1822 | -0.007407 |
| 2 7 6 3 | 2 1 1 1 | 34 21 | (-) 1855 | 0.003893 |
| 3 7 7 3 | 1 1 1 1 | 35 21 | (-) 1889 | -0.009460 |
| 3 7 7 3 | 2 1 1 1 | 36 21 | (-) 1924 | 0.004852 |
| 3 2 7 6 | 1 1 1 1 | 35 33 | (+) 1901 | 0.003562 |
| 2 6 5 1 | 2 1 2 3 | 17 5 | (-) 2080 | 0.002788 |
| 1 6 6 1 | 3 1 1 2 | 20 3 | (-) 2132 | -0.002978 |
| 4 6 7 1 | 1 1 1 2 | 23 3 | (-) 2195 | 0.002978 |
| 1 5 6 2 | 2 1 1 1 | 19 7 | (-) 2117 | -0.003753 |
| 1 5 6 2 | 3 1 1 1 | 20 7 | (-) 2136 | -0.004011 |
| 4 5 7 2 | 1 1 1 1 | 23 7 | (-) 2199 | 0.004011 |
| 3 7 5 1 | 2 1 2 3 | 17 5 | (-) 2356 | 0.002788 |
| 4 7 6 1 | 1 1 1 2 | 18 3 | (-) 2371 | 0.002978 |
| 1 7 7 1 | 3 1 1 2 | 21 3 | (-) 2428 | 0.002978 |
| 4 5 6 3 | 1 1 1 1 | 18 8 | (-) 2376 | 0.004011 |
| 1 5 7 3 | 2 1 1 1 | 20 8 | (-) 2413 | -0.003753 |
| 1 5 7 3 | 3 1 1 1 | 21 8 | (-) 2433 | 0.004011 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9845
Printed all single excitations greater than 0.199564
Printed all double excitations greater than 0.002639
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 38.0869 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4590 %
Double Excitation Contribution (+/-): 0.1325 % / 0.4085 %
||T1||/||T2|| : 13.5591
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 32 | | 0.678423 |
| 7 7 | 1 1 | 34 | | -0.678423 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 34 32 | (-) 593 | -0.019047 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9596
Printed all single excitations greater than 0.199458
Printed all double excitations greater than 0.014710
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.311038
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.311021 35.674708
Converged root to diff. 0.000017 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -197.392270111332948
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 35.6747 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5655 %
Double Excitation Contribution (+/-): 0.1556 % / 0.2789 %
||T1||/||T2|| : 15.1375
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 16 | | 0.222645 |
| 3 3 | 1 1 | 18 | | 0.222645 |
| 5 5 | 1 2 | 26 | | 0.443594 |
| 6 6 | 1 1 | 32 | | 0.578771 |
| 7 7 | 1 1 | 34 | | 0.578771 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 2 1 2 2 | 27 6 | (-) 357 | 0.002762 |
| 5 1 5 1 | 2 1 2 3 | 27 11 | (+) 362 | 0.003080 |
| 5 1 5 1 | 2 1 2 3 | 27 11 | (-) 362 | -0.004123 |
| 5 1 5 1 | 1 2 2 3 | 26 12 | (-) 337 | 0.006632 |
| 5 1 5 1 | 2 2 2 3 | 27 12 | (+) 363 | -0.002776 |
| 5 1 5 1 | 2 4 2 3 | 27 14 | (+) 365 | 0.002689 |
| 6 1 6 1 | 1 1 1 3 | 32 11 | (+) 507 | 0.004675 |
| 6 1 6 1 | 1 1 1 3 | 32 11 | (-) 507 | -0.002651 |
| 6 1 6 1 | 1 2 1 3 | 32 12 | (+) 508 | -0.004096 |
| 6 1 6 1 | 1 2 1 3 | 32 12 | (-) 508 | 0.003639 |
| 7 1 7 1 | 1 1 1 3 | 34 11 | (+) 572 | 0.004675 |
| 7 1 7 1 | 1 1 1 3 | 34 11 | (-) 572 | -0.002651 |
| 7 1 7 1 | 1 2 1 3 | 34 12 | (+) 573 | -0.004096 |
| 7 1 7 1 | 1 2 1 3 | 34 12 | (-) 573 | 0.003639 |
| 3 2 3 2 | 1 1 1 1 | 18 16 | (+) 169 | -0.003847 |
| 5 2 5 2 | 2 1 2 1 | 27 16 | (+) 367 | -0.004848 |
| 5 2 5 2 | 2 1 2 1 | 27 16 | (-) 367 | 0.004477 |
| 5 2 5 2 | 1 2 2 1 | 26 17 | (-) 342 | -0.002640 |
| 6 2 6 2 | 1 1 1 1 | 32 16 | (+) 512 | -0.003069 |
| 6 2 6 2 | 1 1 1 1 | 32 16 | (-) 512 | 0.004758 |
| 6 2 6 2 | 1 2 1 1 | 32 17 | (+) 513 | -0.003516 |
| 7 2 7 2 | 1 1 1 1 | 34 16 | (+) 577 | -0.007091 |
| 7 2 7 2 | 1 1 1 1 | 34 16 | (-) 577 | 0.003392 |
| 5 3 5 3 | 2 1 2 1 | 27 18 | (+) 369 | -0.004848 |
| 5 3 5 3 | 2 1 2 1 | 27 18 | (-) 369 | 0.004477 |
| 5 3 5 3 | 1 2 2 1 | 26 19 | (-) 344 | -0.002640 |
| 6 3 6 3 | 1 1 1 1 | 32 18 | (+) 514 | -0.007091 |
| 6 3 6 3 | 1 1 1 1 | 32 18 | (-) 514 | 0.003392 |
| 7 3 7 3 | 1 1 1 1 | 34 18 | (+) 579 | -0.003069 |
| 7 3 7 3 | 1 1 1 1 | 34 18 | (-) 579 | 0.004758 |
| 7 3 7 3 | 1 2 1 1 | 34 19 | (+) 580 | -0.003516 |
| 5 5 5 5 | 3 1 2 2 | 28 26 | (-) 404 | 0.002918 |
| 6 5 6 5 | 1 1 1 2 | 32 26 | (+) 522 | -0.004242 |
| 6 5 6 5 | 1 2 1 2 | 32 27 | (+) 523 | -0.007112 |
| 6 5 6 5 | 1 2 1 2 | 32 27 | (-) 523 | -0.003473 |
| 6 5 6 5 | 1 3 1 2 | 32 28 | (-) 524 | -0.004346 |
| 7 5 7 5 | 1 1 1 2 | 34 26 | (+) 587 | -0.004242 |
| 7 5 7 5 | 1 2 1 2 | 34 27 | (+) 588 | -0.007112 |
| 7 5 7 5 | 1 2 1 2 | 34 27 | (-) 588 | -0.003473 |
| 7 5 7 5 | 1 3 1 2 | 34 28 | (-) 589 | -0.004346 |
| 7 6 7 6 | 1 1 1 1 | 34 32 | (+) 593 | -0.012607 |
| 6 2 5 1 | 1 2 2 3 | 15 6 | (-) 741 | -0.003464 |
| 5 2 6 1 | 1 1 1 3 | 17 5 | (+) 771 | 0.011945 |
| 5 2 6 1 | 1 1 1 3 | 17 5 | (-) 771 | 0.002836 |
| 5 2 6 1 | 2 1 1 3 | 18 5 | (+) 788 | -0.006098 |
| 5 2 6 1 | 1 2 1 3 | 17 6 | (+) 772 | -0.003499 |
| 5 2 6 1 | 1 2 1 3 | 17 6 | (-) 772 | -0.003398 |
| 6 1 5 2 | 1 2 2 1 | 15 8 | (+) 743 | 0.004083 |
| 6 1 5 2 | 1 3 2 1 | 15 9 | (-) 744 | 0.002914 |
| 5 1 6 2 | 1 3 1 1 | 17 9 | (-) 775 | 0.002762 |
| 6 4 5 3 | 1 1 2 1 | 15 12 | (-) 747 | -0.002914 |
| 5 4 6 3 | 1 1 1 1 | 17 12 | (-) 778 | -0.002762 |
| 5 6 6 5 | 4 1 1 2 | 20 15 | (-) 835 | -0.003539 |
| 8 6 7 5 | 1 1 1 2 | 23 15 | (-) 898 | 0.003539 |
| 5 5 6 6 | 3 1 1 1 | 19 17 | (-) 818 | 0.002755 |
| 5 5 6 6 | 4 1 1 1 | 20 17 | (-) 837 | -0.003765 |
| 8 5 7 6 | 1 1 1 1 | 23 17 | (-) 900 | 0.003765 |
| 7 3 5 1 | 1 2 2 3 | 15 6 | (-) 1017 | -0.003464 |
| 5 3 7 1 | 1 1 1 3 | 18 5 | (+) 1064 | 0.011945 |
| 5 3 7 1 | 1 1 1 3 | 18 5 | (-) 1064 | 0.002836 |
| 5 3 7 1 | 2 1 1 3 | 19 5 | (+) 1082 | -0.006098 |
| 5 3 7 1 | 1 2 1 3 | 18 6 | (+) 1065 | -0.003499 |
| 5 3 7 1 | 1 2 1 3 | 18 6 | (-) 1065 | -0.003398 |
| 7 4 5 2 | 1 1 2 1 | 15 7 | (-) 1018 | -0.002914 |
| 5 4 7 2 | 1 1 1 1 | 18 7 | (-) 1066 | -0.002762 |
| 7 1 5 3 | 1 2 2 1 | 15 9 | (+) 1020 | 0.004083 |
| 7 1 5 3 | 1 3 2 1 | 15 10 | (-) 1021 | -0.002914 |
| 5 1 7 3 | 1 3 1 1 | 18 10 | (-) 1069 | -0.002762 |
| 8 7 6 5 | 1 1 1 2 | 17 15 | (-) 1057 | 0.003539 |
| 5 7 7 5 | 4 1 1 2 | 21 15 | (-) 1131 | 0.003539 |
| 5 8 7 6 | 1 1 1 1 | 18 17 | (-) 1076 | -0.003765 |
| 5 5 7 7 | 3 1 1 1 | 20 18 | (-) 1114 | 0.002755 |
| 5 5 7 7 | 4 1 1 1 | 21 18 | (-) 1134 | 0.003765 |
| 6 3 7 2 | 1 1 1 1 | 12 4 | (+) 1252 | 0.004153 |
| 6 3 7 2 | 1 2 1 1 | 12 5 | (+) 1253 | -0.002819 |
| 7 2 6 3 | 1 1 1 1 | 10 6 | (+) 1233 | 0.004153 |
| 7 2 6 3 | 1 2 1 1 | 10 7 | (+) 1234 | -0.002819 |
| 5 5 1 1 | 1 1 3 2 | 13 7 | (-) 1358 | 0.007276 |
| 5 5 1 1 | 2 1 3 2 | 14 7 | (+) 1371 | -0.004172 |
| 5 5 1 1 | 2 1 3 2 | 14 7 | (-) 1371 | -0.007655 |
| 5 5 1 1 | 2 1 3 3 | 14 13 | (-) 1377 | -0.012185 |
| 5 5 1 1 | 3 1 3 3 | 15 13 | (-) 1391 | 0.002646 |
| 6 5 2 1 | 1 1 1 2 | 19 7 | (+) 1451 | -0.004411 |
| 6 5 2 1 | 1 1 1 2 | 19 7 | (-) 1451 | 0.002716 |
| 6 5 2 1 | 1 2 1 2 | 19 8 | (-) 1452 | -0.003002 |
| 6 5 2 1 | 1 1 1 3 | 19 13 | (-) 1457 | -0.009689 |
| 6 5 2 1 | 1 2 1 3 | 19 14 | (+) 1458 | -0.006424 |
| 6 5 2 1 | 1 2 1 3 | 19 14 | (-) 1458 | 0.010229 |
| 7 5 3 1 | 1 1 1 2 | 21 7 | (+) 1490 | -0.004411 |
| 7 5 3 1 | 1 1 1 2 | 21 7 | (-) 1490 | 0.002716 |
| 7 5 3 1 | 1 2 1 2 | 21 8 | (-) 1491 | -0.003002 |
| 7 5 3 1 | 1 1 1 3 | 21 13 | (-) 1496 | -0.009689 |
| 7 5 3 1 | 1 2 1 3 | 21 14 | (+) 1497 | -0.006424 |
| 7 5 3 1 | 1 2 1 3 | 21 14 | (-) 1497 | 0.010229 |
| 1 5 5 1 | 2 1 2 2 | 29 7 | (-) 1686 | -0.003078 |
| 1 5 5 1 | 2 1 2 3 | 29 13 | (-) 1692 | -0.006958 |
| 1 5 5 1 | 1 2 2 3 | 28 14 | (-) 1665 | -0.003289 |
| 1 5 5 1 | 2 2 2 3 | 29 14 | (-) 1693 | 0.004398 |
| 2 5 6 1 | 1 1 1 2 | 33 7 | (-) 1808 | -0.006590 |
| 2 5 6 1 | 2 1 1 3 | 34 13 | (-) 1847 | 0.007583 |
| 3 5 7 1 | 1 1 1 2 | 35 7 | (-) 1875 | -0.006590 |
| 3 5 7 1 | 2 1 1 3 | 36 13 | (-) 1916 | 0.007583 |
| 7 6 3 2 | 1 1 1 1 | 21 19 | (+) 1502 | -0.006822 |
| 1 6 5 2 | 2 1 2 1 | 29 19 | (-) 1698 | -0.004426 |
| 2 6 6 2 | 1 1 1 1 | 33 19 | (-) 1820 | -0.009446 |
| 2 6 6 2 | 2 1 1 1 | 34 19 | (-) 1853 | 0.004849 |
| 3 6 7 2 | 1 1 1 1 | 35 19 | (-) 1887 | -0.007394 |
| 3 6 7 2 | 2 1 1 1 | 36 19 | (-) 1922 | 0.003891 |
| 1 7 5 3 | 2 1 2 1 | 29 21 | (-) 1700 | -0.004426 |
| 2 7 6 3 | 1 1 1 1 | 33 21 | (-) 1822 | -0.007394 |
| 2 7 6 3 | 2 1 1 1 | 34 21 | (-) 1855 | 0.003891 |
| 3 7 7 3 | 1 1 1 1 | 35 21 | (-) 1889 | -0.009446 |
| 3 7 7 3 | 2 1 1 1 | 36 21 | (-) 1924 | 0.004849 |
| 3 2 7 6 | 1 1 1 1 | 35 33 | (+) 1901 | 0.003544 |
| 2 6 5 1 | 2 1 2 3 | 17 5 | (-) 2080 | 0.002786 |
| 1 6 6 1 | 3 1 1 2 | 20 3 | (-) 2132 | -0.002977 |
| 4 6 7 1 | 1 1 1 2 | 23 3 | (-) 2195 | 0.002977 |
| 1 5 6 2 | 2 1 1 1 | 19 7 | (-) 2117 | -0.003749 |
| 1 5 6 2 | 3 1 1 1 | 20 7 | (-) 2136 | -0.004009 |
| 4 5 7 2 | 1 1 1 1 | 23 7 | (-) 2199 | 0.004009 |
| 3 7 5 1 | 2 1 2 3 | 17 5 | (-) 2356 | 0.002786 |
| 4 7 6 1 | 1 1 1 2 | 18 3 | (-) 2371 | 0.002977 |
| 1 7 7 1 | 3 1 1 2 | 21 3 | (-) 2428 | 0.002977 |
| 4 5 6 3 | 1 1 1 1 | 18 8 | (-) 2376 | 0.004009 |
| 1 5 7 3 | 2 1 1 1 | 20 8 | (-) 2413 | -0.003749 |
| 1 5 7 3 | 3 1 1 1 | 21 8 | (-) 2433 | 0.004009 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9845
Printed all single excitations greater than 0.199565
Printed all double excitations greater than 0.002637
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2254
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= 1.730353
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6973925020 18.9770153172
2 1.2693558584 34.5409299628
3 1.7297545395 47.0690153623
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -198.005899039769048
@@ 2 2 -197.433935683347528
@@ 2 3 -196.973537002310451
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.9770 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5704 %
Double Excitation Contribution : 2.4296 %
||T1||/||T2|| : 6.3371
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 17 | | 0.966819 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 2 3 3 2 | 6 28 | 627 | -0.034475 |
| 1 5 2 5 | 5 1 1 2 | 11 26 | 586 | -0.040122 |
| 2 5 5 1 | 1 4 2 2 | 16 10 | 1327 | -0.038337 |
| 4 5 7 1 | 1 4 1 2 | 23 10 | 1334 | -0.041215 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9699
Printed all single excitations greater than 0.197555
Printed all double excitations greater than 0.031174
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 34.5409 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7557 %
Double Excitation Contribution : 4.2443 %
||T1||/||T2|| : 4.7498
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 2 1 | 18 | | 0.953129 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 1 1 1 2 | 1 26 | 576 | -0.041592 |
| 1 5 2 5 | 5 1 1 2 | 11 26 | 586 | -0.058364 |
| 5 5 6 5 | 3 6 1 1 | 19 25 | 571 | 0.047264 |
| 5 5 6 5 | 1 1 1 2 | 17 26 | 592 | -0.081133 |
| 5 5 6 5 | 3 1 1 2 | 19 26 | 594 | -0.061002 |
| 6 1 1 5 | 2 1 2 2 | 4 28 | 1729 | 0.044739 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9634
Printed all single excitations greater than 0.195710
Printed all double excitations greater than 0.041203
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 47.0690 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4792 %
Double Excitation Contribution : 2.5208 %
||T1||/||T2|| : 6.2186
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 5 | | 0.977876 |
+-----------------------------------------------------------------------------+
| 6 1 1 5 | 1 3 1 1 | 1 25 | 1657 | 0.044459 |
| 6 1 1 5 | 2 3 1 1 | 2 25 | 1658 | -0.052027 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9803
Printed all single excitations greater than 0.197463
Printed all double excitations greater than 0.031754
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= 1.729755
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.697392 18.977004
2 1.269356 34.540922
3 1.729754 47.069014
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 -196.973537062916478
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.9770 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5704 %
Double Excitation Contribution : 2.4296 %
||T1||/||T2|| : 6.3371
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 17 | | 0.966819 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 2 3 3 2 | 6 28 | 627 | -0.034475 |
| 1 5 2 5 | 5 1 1 2 | 11 26 | 586 | -0.040122 |
| 2 5 5 1 | 1 4 2 2 | 16 10 | 1327 | -0.038337 |
| 4 5 7 1 | 1 4 1 2 | 23 10 | 1334 | -0.041215 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9699
Printed all single excitations greater than 0.197555
Printed all double excitations greater than 0.031174
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 34.5409 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7557 %
Double Excitation Contribution : 4.2443 %
||T1||/||T2|| : 4.7498
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 2 1 | 18 | | 0.953129 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 1 1 1 2 | 1 26 | 576 | -0.041592 |
| 1 5 2 5 | 5 1 1 2 | 11 26 | 586 | -0.058364 |
| 5 5 6 5 | 3 6 1 1 | 19 25 | 571 | 0.047264 |
| 5 5 6 5 | 1 1 1 2 | 17 26 | 592 | -0.081133 |
| 5 5 6 5 | 3 1 1 2 | 19 26 | 594 | -0.061002 |
| 6 1 1 5 | 2 1 2 2 | 4 28 | 1729 | 0.044739 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9634
Printed all single excitations greater than 0.195710
Printed all double excitations greater than 0.041203
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 47.0690 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4792 %
Double Excitation Contribution : 2.5208 %
||T1||/||T2|| : 6.2186
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 5 | | 0.977876 |
+-----------------------------------------------------------------------------+
| 6 1 1 5 | 1 3 1 1 | 1 25 | 1657 | 0.044459 |
| 6 1 1 5 | 2 3 1 1 | 2 25 | 1658 | -0.052027 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9803
Printed all single excitations greater than 0.197463
Printed all double excitations greater than 0.031754
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= 1.269356
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.697182 18.971288
2 1.269300 34.539413
Converged root to diff. 0.000055 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -197.433991429343166
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.9713 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5878 %
Double Excitation Contribution : 2.4122 %
||T1||/||T2|| : 6.3605
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 17 | | 0.967045 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 2 3 3 2 | 6 28 | 627 | -0.034318 |
| 1 5 2 5 | 5 1 1 2 | 11 26 | 586 | -0.039797 |
| 2 5 5 1 | 1 4 2 2 | 16 10 | 1327 | -0.038227 |
| 4 5 7 1 | 1 4 1 2 | 23 10 | 1334 | -0.041080 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9701
Printed all single excitations greater than 0.197573
Printed all double excitations greater than 0.031062
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 34.5394 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8167 %
Double Excitation Contribution : 4.1833 %
||T1||/||T2|| : 4.7859
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 2 1 | 18 | | 0.953714 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 1 1 1 2 | 1 26 | 576 | -0.041281 |
| 1 5 2 5 | 5 1 1 2 | 11 26 | 586 | -0.057528 |
| 5 5 6 5 | 3 6 1 1 | 19 25 | 571 | 0.046861 |
| 5 5 6 5 | 1 1 1 2 | 17 26 | 592 | -0.080252 |
| 5 5 6 5 | 3 1 1 2 | 19 26 | 594 | -0.060248 |
| 6 1 1 5 | 2 1 2 2 | 4 28 | 1729 | 0.044291 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9637
Printed all single excitations greater than 0.195772
Printed all double excitations greater than 0.040906
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.697182
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.696999 18.966296
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.696999
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.696999 18.966294
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -198.006293034259755
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.9663 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6057 %
Double Excitation Contribution : 2.3943 %
||T1||/||T2|| : 6.3849
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 17 | | 0.967268 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 2 3 3 2 | 6 28 | 627 | -0.034158 |
| 1 5 2 5 | 5 1 1 2 | 11 26 | 586 | -0.039453 |
| 2 5 5 1 | 1 4 2 2 | 16 10 | 1327 | -0.038117 |
| 4 5 7 1 | 1 4 1 2 | 23 10 | 1334 | -0.040934 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9703
Printed all single excitations greater than 0.197591
Printed all double excitations greater than 0.030947
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 4485
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= 1.698958
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6284931275 17.1021679660
2 1.2343499781 33.5883715043
3 1.6984512716 46.2172101136
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -198.074798414264421
@@ 2 2 -197.468941563649253
@@ 2 3 -197.004840270166881
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.1022 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2527 %
Double Excitation Contribution (+/-): 0.1779 % / 0.5694 %
||T1||/||T2|| : 11.5244
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 17 | | 0.966072 |
| 5 6 | 2 1 | 18 | | -0.234190 |
+-----------------------------------------------------------------------------+
| 5 5 6 5 | 1 1 1 2 | 17 26 | (-) 592 | 0.017541 |
| 1 5 6 1 | 2 5 1 2 | 19 11 | (-) 1353 | 0.024851 |
| 4 5 7 1 | 1 4 1 2 | 23 10 | (-) 1334 | 0.021130 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9947
Printed all single excitations greater than 0.199251
Printed all double excitations greater than 0.017290
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 33.5884 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7588 %
Double Excitation Contribution (+/-): 0.2657 % / 0.9756 %
||T1||/||T2|| : 8.9200
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 17 | | 0.225459 |
| 5 6 | 2 1 | 18 | | 0.955403 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 1 1 1 2 | 1 26 | (-) 576 | 0.022845 |
| 1 5 2 5 | 5 1 1 2 | 11 26 | (-) 586 | 0.027270 |
| 5 5 6 5 | 3 6 1 1 | 19 25 | (-) 571 | -0.024305 |
| 5 5 6 5 | 1 1 1 2 | 17 26 | (-) 592 | 0.024346 |
| 5 5 6 5 | 3 1 1 2 | 19 26 | (+) 594 | -0.023761 |
| 5 5 6 5 | 3 1 1 2 | 19 26 | (-) 594 | 0.032449 |
| 6 1 1 5 | 2 1 2 2 | 4 28 | (-) 1729 | -0.022416 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9840
Printed all single excitations greater than 0.198755
Printed all double excitations greater than 0.022282
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 46.2172 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2805 %
Double Excitation Contribution (+/-): 0.1561 % / 0.5634 %
||T1||/||T2|| : 11.7467
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 5 | | 0.962304 |
+-----------------------------------------------------------------------------+
| 6 1 1 5 | 2 3 1 1 | 2 25 | (-) 1658 | 0.023264 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9626
Printed all single excitations greater than 0.199279
Printed all double excitations greater than 0.016965
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= 1.698451
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.628493 17.102154
2 1.234349 33.588353
3 1.698451 46.217205
Converged root to diff. 0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -197.004840442983891
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.1022 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2527 %
Double Excitation Contribution (+/-): 0.1779 % / 0.5694 %
||T1||/||T2|| : 11.5244
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 17 | | 0.966073 |
| 5 6 | 2 1 | 18 | | -0.234189 |
+-----------------------------------------------------------------------------+
| 5 5 6 5 | 1 1 1 2 | 17 26 | (-) 592 | 0.017541 |
| 1 5 6 1 | 2 5 1 2 | 19 11 | (-) 1353 | 0.024851 |
| 4 5 7 1 | 1 4 1 2 | 23 10 | (-) 1334 | 0.021130 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9947
Printed all single excitations greater than 0.199251
Printed all double excitations greater than 0.017290
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 33.5884 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7588 %
Double Excitation Contribution (+/-): 0.2657 % / 0.9756 %
||T1||/||T2|| : 8.9200
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 17 | | 0.225457 |
| 5 6 | 2 1 | 18 | | 0.955403 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 1 1 1 2 | 1 26 | (-) 576 | 0.022845 |
| 1 5 2 5 | 5 1 1 2 | 11 26 | (-) 586 | 0.027270 |
| 5 5 6 5 | 3 6 1 1 | 19 25 | (-) 571 | -0.024305 |
| 5 5 6 5 | 1 1 1 2 | 17 26 | (-) 592 | 0.024346 |
| 5 5 6 5 | 3 1 1 2 | 19 26 | (+) 594 | -0.023761 |
| 5 5 6 5 | 3 1 1 2 | 19 26 | (-) 594 | 0.032449 |
| 6 1 1 5 | 2 1 2 2 | 4 28 | (-) 1729 | -0.022416 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9840
Printed all single excitations greater than 0.198755
Printed all double excitations greater than 0.022282
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 46.2172 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2805 %
Double Excitation Contribution (+/-): 0.1561 % / 0.5634 %
||T1||/||T2|| : 11.7467
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 5 | | 0.962304 |
+-----------------------------------------------------------------------------+
| 6 1 1 5 | 2 3 1 1 | 2 25 | (-) 1658 | 0.023264 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9626
Printed all single excitations greater than 0.199279
Printed all double excitations greater than 0.016965
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= 1.234349
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.628299 17.096887
2 1.234251 33.585690
Converged root to diff. 0.000098 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -197.469040112739236
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.0969 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2580 %
Double Excitation Contribution (+/-): 0.1768 % / 0.5652 %
||T1||/||T2|| : 11.5661
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 17 | | 0.966272 |
| 5 6 | 2 1 | 18 | | -0.233493 |
+-----------------------------------------------------------------------------+
| 5 5 6 5 | 1 1 1 2 | 17 26 | (-) 592 | 0.017436 |
| 1 5 6 1 | 2 5 1 2 | 19 11 | (-) 1353 | 0.024733 |
| 4 5 7 1 | 1 4 1 2 | 23 10 | (-) 1334 | 0.021053 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9948
Printed all single excitations greater than 0.199257
Printed all double excitations greater than 0.017228
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 33.5857 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7759 %
Double Excitation Contribution (+/-): 0.2623 % / 0.9618 %
||T1||/||T2|| : 8.9829
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 17 | | 0.224228 |
| 5 6 | 2 1 | 18 | | 0.955852 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 1 1 1 2 | 1 26 | (-) 576 | 0.022696 |
| 1 5 2 5 | 5 1 1 2 | 11 26 | (-) 586 | 0.026850 |
| 5 5 6 5 | 3 6 1 1 | 19 25 | (-) 571 | -0.024054 |
| 5 5 6 5 | 1 1 1 2 | 17 26 | (-) 592 | 0.024041 |
| 5 5 6 5 | 3 1 1 2 | 19 26 | (+) 594 | -0.023434 |
| 5 5 6 5 | 3 1 1 2 | 19 26 | (-) 594 | 0.032062 |
| 6 1 1 5 | 2 1 2 2 | 4 28 | (-) 1729 | -0.022194 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9841
Printed all single excitations greater than 0.198772
Printed all double excitations greater than 0.022128
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.628299
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.628126 17.092187
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.628126
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.628126 17.092184
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -198.075165313225455
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.0922 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2638 %
Double Excitation Contribution (+/-): 0.1756 % / 0.5606 %
||T1||/||T2|| : 11.6121
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 17 | | 0.966477 |
| 5 6 | 2 1 | 18 | | -0.232783 |
+-----------------------------------------------------------------------------+
| 5 5 6 5 | 1 1 1 2 | 17 26 | (-) 592 | 0.017301 |
| 1 5 6 1 | 2 5 1 2 | 19 11 | (-) 1353 | 0.024596 |
| 4 5 7 1 | 1 4 1 2 | 23 10 | (-) 1334 | 0.020969 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9948
Printed all single excitations greater than 0.199262
Printed all double excitations greater than 0.017160
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2254
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= 1.730353
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6973925020 18.9770153172
2 1.2693558584 34.5409299628
3 1.7297545395 47.0690153623
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -198.005899039769048
@@ 3 2 -197.433935683347528
@@ 3 3 -196.973537002310479
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.9770 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5704 %
Double Excitation Contribution : 2.4296 %
||T1||/||T2|| : 6.3371
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 18 | | 0.966819 |
+-----------------------------------------------------------------------------+
| 5 5 7 5 | 6 2 1 2 | 23 27 | 621 | -0.040122 |
| 5 5 7 5 | 3 4 1 2 | 20 29 | 664 | -0.034475 |
| 7 5 1 1 | 2 6 3 2 | 6 12 | 1363 | -0.038337 |
| 5 5 3 1 | 6 6 1 2 | 13 12 | 1370 | -0.041215 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9699
Printed all single excitations greater than 0.197555
Printed all double excitations greater than 0.031174
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 34.5409 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7557 %
Double Excitation Contribution : 4.2443 %
||T1||/||T2|| : 4.7498
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 2 1 | 19 | | 0.953129 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 2 3 3 2 | 6 28 | 627 | -0.061002 |
| 1 5 3 5 | 1 2 1 2 | 8 27 | 606 | 0.047264 |
| 1 5 3 5 | 1 3 1 2 | 8 28 | 629 | -0.081133 |
| 7 5 5 5 | 1 2 2 2 | 15 27 | 613 | -0.041592 |
| 5 5 7 5 | 6 2 1 2 | 23 27 | 621 | -0.058364 |
| 3 1 5 5 | 2 2 2 2 | 17 29 | 1765 | 0.044739 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9634
Printed all single excitations greater than 0.195710
Printed all double excitations greater than 0.041203
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 47.0690 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4792 %
Double Excitation Contribution : 2.5208 %
||T1||/||T2|| : 6.2186
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 5 | | 0.977876 |
+-----------------------------------------------------------------------------+
| 7 1 1 5 | 1 3 1 1 | 1 25 | 1657 | 0.044459 |
| 7 1 1 5 | 2 3 1 1 | 2 25 | 1658 | -0.052027 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9803
Printed all single excitations greater than 0.197463
Printed all double excitations greater than 0.031754
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= 1.729755
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.697392 18.977004
2 1.269356 34.540922
3 1.729754 47.069014
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 -196.973537062916535
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.9770 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5704 %
Double Excitation Contribution : 2.4296 %
||T1||/||T2|| : 6.3371
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 18 | | 0.966819 |
+-----------------------------------------------------------------------------+
| 5 5 7 5 | 6 2 1 2 | 23 27 | 621 | -0.040122 |
| 5 5 7 5 | 3 4 1 2 | 20 29 | 664 | -0.034475 |
| 7 5 1 1 | 2 6 3 2 | 6 12 | 1363 | -0.038337 |
| 5 5 3 1 | 6 6 1 2 | 13 12 | 1370 | -0.041215 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9699
Printed all single excitations greater than 0.197555
Printed all double excitations greater than 0.031174
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 34.5409 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7557 %
Double Excitation Contribution : 4.2443 %
||T1||/||T2|| : 4.7498
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 2 1 | 19 | | 0.953129 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 2 3 3 2 | 6 28 | 627 | -0.061002 |
| 1 5 3 5 | 1 2 1 2 | 8 27 | 606 | 0.047264 |
| 1 5 3 5 | 1 3 1 2 | 8 28 | 629 | -0.081133 |
| 7 5 5 5 | 1 2 2 2 | 15 27 | 613 | -0.041592 |
| 5 5 7 5 | 6 2 1 2 | 23 27 | 621 | -0.058364 |
| 3 1 5 5 | 2 2 2 2 | 17 29 | 1765 | 0.044739 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9634
Printed all single excitations greater than 0.195710
Printed all double excitations greater than 0.041203
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 47.0690 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4792 %
Double Excitation Contribution : 2.5208 %
||T1||/||T2|| : 6.2186
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 5 | | 0.977876 |
+-----------------------------------------------------------------------------+
| 7 1 1 5 | 1 3 1 1 | 1 25 | 1657 | 0.044459 |
| 7 1 1 5 | 2 3 1 1 | 2 25 | 1658 | -0.052027 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9803
Printed all single excitations greater than 0.197463
Printed all double excitations greater than 0.031754
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= 1.269356
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.697182 18.971288
2 1.269300 34.539413
Converged root to diff. 0.000055 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -197.433991429343166
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.9713 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5878 %
Double Excitation Contribution : 2.4122 %
||T1||/||T2|| : 6.3605
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 18 | | 0.967045 |
+-----------------------------------------------------------------------------+
| 5 5 7 5 | 6 2 1 2 | 23 27 | 621 | -0.039797 |
| 5 5 7 5 | 3 4 1 2 | 20 29 | 664 | -0.034318 |
| 7 5 1 1 | 2 6 3 2 | 6 12 | 1363 | -0.038227 |
| 5 5 3 1 | 6 6 1 2 | 13 12 | 1370 | -0.041080 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9701
Printed all single excitations greater than 0.197573
Printed all double excitations greater than 0.031062
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 34.5394 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8167 %
Double Excitation Contribution : 4.1833 %
||T1||/||T2|| : 4.7859
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 2 1 | 19 | | 0.953714 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 2 3 3 2 | 6 28 | 627 | -0.060248 |
| 1 5 3 5 | 1 2 1 2 | 8 27 | 606 | 0.046861 |
| 1 5 3 5 | 1 3 1 2 | 8 28 | 629 | -0.080252 |
| 7 5 5 5 | 1 2 2 2 | 15 27 | 613 | -0.041281 |
| 5 5 7 5 | 6 2 1 2 | 23 27 | 621 | -0.057528 |
| 3 1 5 5 | 2 2 2 2 | 17 29 | 1765 | 0.044291 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9637
Printed all single excitations greater than 0.195772
Printed all double excitations greater than 0.040906
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.697182
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.696999 18.966296
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.696999
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.696999 18.966294
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -198.006293034259755
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.9663 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6057 %
Double Excitation Contribution : 2.3943 %
||T1||/||T2|| : 6.3849
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 18 | | 0.967268 |
+-----------------------------------------------------------------------------+
| 5 5 7 5 | 6 2 1 2 | 23 27 | 621 | -0.039453 |
| 5 5 7 5 | 3 4 1 2 | 20 29 | 664 | -0.034158 |
| 7 5 1 1 | 2 6 3 2 | 6 12 | 1363 | -0.038117 |
| 5 5 3 1 | 6 6 1 2 | 13 12 | 1370 | -0.040934 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9703
Printed all single excitations greater than 0.197591
Printed all double excitations greater than 0.030947
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 4485
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= 1.698958
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6284931275 17.1021679660
2 1.2343499781 33.5883715043
3 1.6984512716 46.2172101136
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -198.074798414264421
@@ 3 2 -197.468941563649253
@@ 3 3 -197.004840270166909
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.1022 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2527 %
Double Excitation Contribution (+/-): 0.1779 % / 0.5694 %
||T1||/||T2|| : 11.5244
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 18 | | 0.966072 |
| 5 7 | 2 1 | 19 | | -0.234190 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 1 3 1 2 | 8 28 | (-) 629 | 0.017541 |
| 5 5 3 1 | 6 6 1 2 | 13 12 | (-) 1370 | 0.021130 |
| 5 5 3 1 | 4 1 1 3 | 11 13 | (-) 1391 | 0.024851 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9947
Printed all single excitations greater than 0.199251
Printed all double excitations greater than 0.017290
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 33.5884 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7588 %
Double Excitation Contribution (+/-): 0.2657 % / 0.9756 %
||T1||/||T2|| : 8.9200
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 18 | | 0.225459 |
| 5 7 | 2 1 | 19 | | 0.955403 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 2 3 3 2 | 6 28 | (-) 627 | 0.032449 |
| 1 5 3 5 | 1 2 1 2 | 8 27 | (-) 606 | -0.024305 |
| 1 5 3 5 | 1 3 1 2 | 8 28 | (-) 629 | 0.024346 |
| 7 5 5 5 | 1 2 2 2 | 15 27 | (-) 613 | 0.022845 |
| 5 5 7 5 | 6 2 1 2 | 23 27 | (-) 621 | 0.027270 |
| 7 5 6 6 | 1 5 1 1 | 10 21 | (+) 1075 | 0.023761 |
| 3 1 5 5 | 2 2 2 2 | 17 29 | (-) 1765 | -0.022416 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9840
Printed all single excitations greater than 0.198755
Printed all double excitations greater than 0.022282
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 46.2172 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2805 %
Double Excitation Contribution (+/-): 0.1561 % / 0.5634 %
||T1||/||T2|| : 11.7467
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 5 | | 0.962304 |
+-----------------------------------------------------------------------------+
| 7 1 1 5 | 2 3 1 1 | 2 25 | (-) 1658 | 0.023264 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9626
Printed all single excitations greater than 0.199279
Printed all double excitations greater than 0.016965
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= 1.698451
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.628493 17.102154
2 1.234349 33.588353
3 1.698451 46.217205
Converged root to diff. 0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -197.004840442983920
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.1022 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2527 %
Double Excitation Contribution (+/-): 0.1779 % / 0.5694 %
||T1||/||T2|| : 11.5244
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 18 | | 0.966073 |
| 5 7 | 2 1 | 19 | | -0.234189 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 1 3 1 2 | 8 28 | (-) 629 | 0.017541 |
| 5 5 3 1 | 6 6 1 2 | 13 12 | (-) 1370 | 0.021130 |
| 5 5 3 1 | 4 1 1 3 | 11 13 | (-) 1391 | 0.024851 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9947
Printed all single excitations greater than 0.199251
Printed all double excitations greater than 0.017290
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 33.5884 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7588 %
Double Excitation Contribution (+/-): 0.2657 % / 0.9756 %
||T1||/||T2|| : 8.9200
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 18 | | 0.225457 |
| 5 7 | 2 1 | 19 | | 0.955403 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 2 3 3 2 | 6 28 | (-) 627 | 0.032449 |
| 1 5 3 5 | 1 2 1 2 | 8 27 | (-) 606 | -0.024305 |
| 1 5 3 5 | 1 3 1 2 | 8 28 | (-) 629 | 0.024346 |
| 7 5 5 5 | 1 2 2 2 | 15 27 | (-) 613 | 0.022845 |
| 5 5 7 5 | 6 2 1 2 | 23 27 | (-) 621 | 0.027270 |
| 7 5 6 6 | 1 5 1 1 | 10 21 | (+) 1075 | 0.023761 |
| 3 1 5 5 | 2 2 2 2 | 17 29 | (-) 1765 | -0.022416 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9840
Printed all single excitations greater than 0.198755
Printed all double excitations greater than 0.022282
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 46.2172 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2805 %
Double Excitation Contribution (+/-): 0.1561 % / 0.5634 %
||T1||/||T2|| : 11.7467
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 5 | | 0.962304 |
+-----------------------------------------------------------------------------+
| 7 1 1 5 | 2 3 1 1 | 2 25 | (-) 1658 | 0.023264 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9626
Printed all single excitations greater than 0.199279
Printed all double excitations greater than 0.016965
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= 1.234349
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.628299 17.096887
2 1.234251 33.585690
Converged root to diff. 0.000098 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -197.469040112739236
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.0969 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2580 %
Double Excitation Contribution (+/-): 0.1768 % / 0.5652 %
||T1||/||T2|| : 11.5661
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 18 | | 0.966272 |
| 5 7 | 2 1 | 19 | | -0.233493 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 1 3 1 2 | 8 28 | (-) 629 | 0.017436 |
| 5 5 3 1 | 6 6 1 2 | 13 12 | (-) 1370 | 0.021053 |
| 5 5 3 1 | 4 1 1 3 | 11 13 | (-) 1391 | 0.024733 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9948
Printed all single excitations greater than 0.199257
Printed all double excitations greater than 0.017228
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 33.5857 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7759 %
Double Excitation Contribution (+/-): 0.2623 % / 0.9618 %
||T1||/||T2|| : 8.9829
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 18 | | 0.224228 |
| 5 7 | 2 1 | 19 | | 0.955852 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 2 3 3 2 | 6 28 | (-) 627 | 0.032062 |
| 1 5 3 5 | 1 2 1 2 | 8 27 | (-) 606 | -0.024054 |
| 1 5 3 5 | 1 3 1 2 | 8 28 | (-) 629 | 0.024041 |
| 7 5 5 5 | 1 2 2 2 | 15 27 | (-) 613 | 0.022696 |
| 5 5 7 5 | 6 2 1 2 | 23 27 | (-) 621 | 0.026850 |
| 7 5 6 6 | 1 5 1 1 | 10 21 | (+) 1075 | 0.023434 |
| 3 1 5 5 | 2 2 2 2 | 17 29 | (-) 1765 | -0.022194 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9841
Printed all single excitations greater than 0.198772
Printed all double excitations greater than 0.022128
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.628299
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.628126 17.092187
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.628126
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.628126 17.092184
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -198.075165313225455
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.0922 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2638 %
Double Excitation Contribution (+/-): 0.1756 % / 0.5606 %
||T1||/||T2|| : 11.6121
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 18 | | 0.966477 |
| 5 7 | 2 1 | 19 | | -0.232783 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 1 3 1 2 | 8 28 | (-) 629 | 0.017301 |
| 5 5 3 1 | 6 6 1 2 | 13 12 | (-) 1370 | 0.020969 |
| 5 5 3 1 | 4 1 1 3 | 11 13 | (-) 1391 | 0.024596 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9948
Printed all single excitations greater than 0.199262
Printed all double excitations greater than 0.017160
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1994
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= 1.535561
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.3817498683 37.5993265481
2 1.4436663188 39.2841588706
3 1.4622617565 39.7901664719
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -197.321541673486792
@@ 4 2 -197.259625223020691
@@ 4 3 -197.241029785266903
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 37.5993 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 8.9986 %
Double Excitation Contribution : 91.0014 %
||T1||/||T2|| : 0.3145
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 12 | | -0.210555 |
| 7 6 | 1 1 | 10 | | -0.210555 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 17 18 | 408 | -0.879645 |
| 8 5 6 6 | 1 3 1 1 | 17 19 | 431 | 0.227296 |
| 5 5 7 6 | 1 2 1 1 | 18 18 | 409 | 0.227296 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9827
Printed all single excitations greater than 0.059995
Printed all double excitations greater than 0.190789
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 39.2842 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0420 %
Double Excitation Contribution : 1.9580 %
||T1||/||T2|| : 7.0762
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 12 | | 0.685617 |
| 7 6 | 1 1 | 10 | | -0.685617 |
+-----------------------------------------------------------------------------+
| 7 2 5 1 | 1 2 2 3 | 15 6 | 130 | 0.011565 |
| 8 2 6 1 | 1 2 1 3 | 17 6 | 132 | 0.005768 |
| 5 2 7 1 | 2 2 1 3 | 19 6 | 134 | -0.005871 |
| 7 1 5 2 | 1 1 2 1 | 15 7 | 153 | 0.010051 |
| 7 1 5 2 | 1 4 2 1 | 15 10 | 222 | 0.010051 |
| 8 1 6 2 | 1 1 1 1 | 17 7 | 155 | 0.005844 |
| 8 1 6 2 | 1 4 1 1 | 17 10 | 224 | 0.005844 |
| 5 1 7 2 | 2 1 1 1 | 19 7 | 157 | -0.006549 |
| 5 1 7 2 | 2 4 1 1 | 19 10 | 226 | -0.006549 |
| 3 6 1 5 | 2 1 3 2 | 6 15 | 328 | -0.011565 |
| 1 6 3 5 | 2 1 1 2 | 9 15 | 331 | 0.010051 |
| 1 6 3 5 | 5 1 1 2 | 12 15 | 334 | -0.010051 |
| 8 6 6 5 | 1 1 1 2 | 17 15 | 339 | 0.013614 |
| 5 6 7 5 | 3 1 1 2 | 20 15 | 342 | 0.011859 |
| 5 6 7 5 | 6 1 1 2 | 23 15 | 345 | -0.011859 |
| 3 5 1 6 | 2 2 3 1 | 6 18 | 397 | -0.005768 |
| 3 5 1 6 | 2 4 3 1 | 6 20 | 443 | 0.005871 |
| 1 5 3 6 | 2 2 1 1 | 9 18 | 400 | 0.005844 |
| 1 5 3 6 | 5 2 1 1 | 12 18 | 403 | -0.005844 |
| 1 5 3 6 | 2 4 1 1 | 9 20 | 446 | -0.006549 |
| 1 5 3 6 | 5 4 1 1 | 12 20 | 449 | 0.006549 |
| 7 5 5 6 | 1 1 2 1 | 15 17 | 383 | 0.011859 |
| 7 5 5 6 | 1 2 2 1 | 15 18 | 406 | -0.013614 |
| 7 5 5 6 | 1 5 2 1 | 15 21 | 475 | 0.011859 |
| 8 5 6 6 | 1 1 1 1 | 17 17 | 385 | 0.007883 |
| 8 5 6 6 | 1 4 1 1 | 17 20 | 454 | -0.006054 |
| 8 5 6 6 | 1 5 1 1 | 17 21 | 477 | 0.007883 |
| 5 5 7 6 | 2 1 1 1 | 19 17 | 387 | -0.007612 |
| 5 5 7 6 | 2 2 1 1 | 19 18 | 410 | 0.006054 |
| 5 5 7 6 | 3 2 1 1 | 20 18 | 411 | 0.007883 |
| 5 5 7 6 | 6 2 1 1 | 23 18 | 414 | -0.007883 |
| 5 5 7 6 | 3 4 1 1 | 20 20 | 457 | -0.007612 |
| 5 5 7 6 | 6 4 1 1 | 23 20 | 460 | 0.007612 |
| 5 5 7 6 | 2 5 1 1 | 19 21 | 479 | -0.007612 |
| 4 1 1 1 | 1 1 2 2 | 2 6 | 596 | 0.006419 |
| 3 1 2 1 | 1 1 1 2 | 4 6 | 598 | -0.006419 |
| 8 1 5 1 | 1 1 2 3 | 9 11 | 668 | 0.006593 |
| 6 2 7 2 | 1 1 1 1 | 12 16 | 736 | -0.006593 |
| 4 5 1 5 | 1 6 2 1 | 2 25 | 843 | -0.007859 |
| 4 5 1 5 | 1 1 1 2 | 1 26 | 855 | -0.010175 |
| 4 5 1 5 | 1 1 2 2 | 2 26 | 856 | 0.012222 |
| 4 5 1 5 | 1 2 3 2 | 3 27 | 870 | 0.013962 |
| 4 5 1 5 | 1 6 3 2 | 3 31 | 922 | 0.006419 |
| 3 5 2 5 | 1 2 1 2 | 4 27 | 871 | 0.005774 |
| 3 5 2 5 | 2 2 1 2 | 5 27 | 872 | -0.006620 |
| 2 5 3 5 | 1 1 1 2 | 6 26 | 860 | 0.018848 |
| 2 5 3 5 | 1 2 1 2 | 6 27 | 873 | 0.007859 |
| 2 5 3 5 | 1 6 1 2 | 6 31 | 925 | 0.010175 |
| 2 5 3 5 | 2 6 1 2 | 7 31 | 926 | -0.012222 |
| 8 5 5 5 | 1 1 1 2 | 8 26 | 862 | 0.014128 |
| 8 5 5 5 | 1 2 2 2 | 9 27 | 876 | 0.023852 |
| 7 5 6 5 | 2 6 1 1 | 11 25 | 852 | 0.006419 |
| 7 5 6 5 | 2 2 1 2 | 11 27 | 878 | 0.023852 |
| 7 5 6 5 | 2 6 1 2 | 11 31 | 930 | -0.014128 |
| 6 5 7 5 | 2 5 1 1 | 13 24 | 841 | 0.007859 |
| 6 5 7 5 | 2 6 1 2 | 13 31 | 932 | -0.018848 |
| 4 6 1 6 | 1 2 1 1 | 1 33 | 946 | -0.023852 |
| 4 6 1 6 | 1 2 3 1 | 3 33 | 948 | -0.023852 |
| 8 6 5 6 | 1 1 1 1 | 8 32 | 940 | -0.013962 |
| 8 6 5 6 | 1 1 2 1 | 9 32 | 941 | -0.005774 |
| 7 6 6 6 | 1 1 1 1 | 10 32 | 942 | 0.006620 |
| 7 6 6 6 | 2 1 1 1 | 11 32 | 943 | 0.007859 |
| 8 6 2 1 | 1 1 1 2 | 7 3 | 1037 | 0.007365 |
| 3 6 5 1 | 2 1 2 3 | 17 5 | 1093 | -0.007299 |
| 1 6 7 1 | 2 1 1 2 | 20 3 | 1050 | 0.007538 |
| 1 6 7 1 | 5 1 1 2 | 23 3 | 1053 | -0.007538 |
| 1 6 7 1 | 1 1 1 3 | 19 5 | 1095 | 0.007030 |
| 1 6 7 1 | 2 1 1 3 | 20 5 | 1096 | 0.006428 |
| 1 6 7 1 | 5 1 1 3 | 23 5 | 1099 | -0.006428 |
| 7 5 1 2 | 1 2 2 1 | 3 8 | 1148 | -0.007365 |
| 7 2 1 5 | 1 2 3 2 | 5 17 | 1357 | 0.007299 |
| 7 1 1 6 | 1 1 2 1 | 3 18 | 1378 | 0.007538 |
| 7 1 1 6 | 1 1 3 1 | 5 18 | 1380 | 0.006428 |
| 7 1 1 6 | 1 3 3 1 | 5 20 | 1426 | -0.007030 |
| 7 1 1 6 | 1 4 2 1 | 3 21 | 1447 | 0.007538 |
| 7 1 1 6 | 1 4 3 1 | 5 21 | 1449 | 0.006428 |
| 1 1 7 6 | 1 1 1 1 | 19 18 | 1394 | 0.007688 |
| 1 1 7 6 | 2 3 1 1 | 20 20 | 1441 | 0.007688 |
| 1 1 7 6 | 5 3 1 1 | 23 20 | 1444 | -0.007688 |
| 1 1 7 6 | 1 4 1 1 | 19 21 | 1463 | 0.007688 |
| 8 5 1 1 | 1 6 1 2 | 1 12 | 1657 | -0.009448 |
| 8 5 1 1 | 1 5 1 3 | 1 17 | 1722 | -0.012708 |
| 7 5 2 1 | 1 4 1 2 | 4 10 | 1634 | -0.016392 |
| 7 5 2 1 | 2 4 1 2 | 5 10 | 1635 | 0.024049 |
| 7 5 2 1 | 2 3 1 3 | 5 15 | 1700 | -0.015430 |
| 7 5 2 1 | 1 4 1 3 | 4 16 | 1712 | -0.013757 |
| 7 5 2 1 | 2 5 1 3 | 5 17 | 1726 | -0.019069 |
| 6 5 3 1 | 2 5 1 2 | 7 11 | 1650 | 0.012708 |
| 6 5 3 1 | 1 3 1 3 | 6 15 | 1701 | 0.009597 |
| 6 5 3 1 | 2 3 1 3 | 7 15 | 1702 | 0.006406 |
| 6 5 3 1 | 1 4 1 3 | 6 16 | 1714 | -0.013757 |
| 6 5 3 1 | 1 5 1 3 | 6 17 | 1727 | 0.009448 |
| 6 5 3 1 | 2 5 1 3 | 7 17 | 1728 | -0.023521 |
| 4 5 5 1 | 1 5 1 3 | 8 17 | 1729 | 0.011455 |
| 3 5 6 1 | 2 3 1 2 | 11 9 | 1628 | 0.015430 |
| 3 5 6 1 | 1 4 1 2 | 10 10 | 1640 | 0.013757 |
| 3 5 6 1 | 2 5 1 2 | 11 11 | 1654 | 0.023521 |
| 3 5 6 1 | 2 3 1 3 | 11 15 | 1706 | 0.016392 |
| 2 5 7 1 | 1 3 1 2 | 12 9 | 1629 | -0.009597 |
| 2 5 7 1 | 2 3 1 2 | 13 9 | 1630 | -0.006406 |
| 2 5 7 1 | 1 4 1 2 | 12 10 | 1642 | 0.013757 |
| 2 5 7 1 | 1 5 1 2 | 12 11 | 1655 | -0.011455 |
| 2 5 7 1 | 2 5 1 2 | 13 11 | 1656 | 0.019069 |
| 2 5 7 1 | 1 3 1 3 | 12 15 | 1707 | -0.024049 |
| 8 1 1 5 | 1 5 1 2 | 1 32 | 1917 | -0.007233 |
| 7 1 2 5 | 2 5 1 1 | 5 27 | 1856 | -0.006903 |
| 6 1 3 5 | 1 4 1 1 | 6 26 | 1844 | -0.009988 |
| 6 1 3 5 | 2 4 1 1 | 7 26 | 1845 | 0.007233 |
| 6 1 3 5 | 1 1 1 2 | 6 28 | 1870 | -0.010732 |
| 6 1 3 5 | 2 1 1 2 | 7 28 | 1871 | 0.006654 |
| 6 1 3 5 | 1 5 1 2 | 6 32 | 1922 | -0.022189 |
| 6 1 3 5 | 2 5 1 2 | 7 32 | 1923 | 0.017500 |
| 4 1 5 5 | 1 1 1 2 | 8 28 | 1872 | -0.010732 |
| 4 1 5 5 | 1 1 2 2 | 9 28 | 1873 | 0.008572 |
| 2 1 7 5 | 1 4 1 1 | 12 26 | 1850 | 0.022189 |
| 2 1 7 5 | 2 4 1 1 | 13 26 | 1851 | -0.017500 |
| 2 1 7 5 | 2 4 1 2 | 13 31 | 1916 | 0.009988 |
| 8 2 1 6 | 1 1 1 1 | 1 33 | 1930 | 0.006903 |
| 8 2 1 6 | 1 2 1 1 | 1 34 | 1943 | -0.008572 |
| 8 2 1 6 | 1 2 2 1 | 2 34 | 1944 | 0.010732 |
| 8 2 1 6 | 1 2 3 1 | 3 34 | 1945 | -0.006654 |
| 2 2 7 6 | 2 1 1 1 | 13 33 | 1942 | 0.010732 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9783
Printed all single excitations greater than 0.198032
Printed all double excitations greater than 0.005597
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 39.7902 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.9427 %
Double Excitation Contribution : 11.0573 %
||T1||/||T2|| : 2.8362
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 12 | | 0.656117 |
| 7 6 | 1 1 | 10 | | 0.656117 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 17 18 | 408 | -0.287357 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9714
Printed all single excitations greater than 0.188619
Printed all double excitations greater than 0.066505
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= 1.462262
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.383559 37.648546
2 1.443652 39.283756
3 1.462452 39.795331
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= 1.462452
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.383554 37.648421
2 1.443652 39.283758
3 1.462451 39.795319
Converged root to diff. 0.000000 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -197.240840451194970
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 37.6484 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 9.4510 %
Double Excitation Contribution : 90.5490 %
||T1||/||T2|| : 0.3231
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 12 | | -0.215760 |
| 7 6 | 1 1 | 10 | | -0.215760 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 17 18 | 408 | -0.877006 |
| 8 5 6 6 | 1 3 1 1 | 17 19 | 431 | 0.227273 |
| 5 5 7 6 | 1 2 1 1 | 18 18 | 409 | 0.227273 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9826
Printed all single excitations greater than 0.061485
Printed all double excitations greater than 0.190314
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 39.2838 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0441 %
Double Excitation Contribution : 1.9559 %
||T1||/||T2|| : 7.0801
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 12 | | 0.685634 |
| 7 6 | 1 1 | 10 | | -0.685634 |
+-----------------------------------------------------------------------------+
| 7 2 5 1 | 1 2 2 3 | 15 6 | 130 | 0.011562 |
| 8 2 6 1 | 1 2 1 3 | 17 6 | 132 | 0.005765 |
| 5 2 7 1 | 2 2 1 3 | 19 6 | 134 | -0.005869 |
| 7 1 5 2 | 1 1 2 1 | 15 7 | 153 | 0.010050 |
| 7 1 5 2 | 1 4 2 1 | 15 10 | 222 | 0.010050 |
| 8 1 6 2 | 1 1 1 1 | 17 7 | 155 | 0.005843 |
| 8 1 6 2 | 1 4 1 1 | 17 10 | 224 | 0.005843 |
| 5 1 7 2 | 2 1 1 1 | 19 7 | 157 | -0.006548 |
| 5 1 7 2 | 2 4 1 1 | 19 10 | 226 | -0.006548 |
| 3 6 1 5 | 2 1 3 2 | 6 15 | 328 | -0.011562 |
| 1 6 3 5 | 2 1 1 2 | 9 15 | 331 | 0.010050 |
| 1 6 3 5 | 5 1 1 2 | 12 15 | 334 | -0.010050 |
| 8 6 6 5 | 1 1 1 2 | 17 15 | 339 | 0.013606 |
| 5 6 7 5 | 3 1 1 2 | 20 15 | 342 | 0.011857 |
| 5 6 7 5 | 6 1 1 2 | 23 15 | 345 | -0.011857 |
| 3 5 1 6 | 2 2 3 1 | 6 18 | 397 | -0.005765 |
| 3 5 1 6 | 2 4 3 1 | 6 20 | 443 | 0.005869 |
| 1 5 3 6 | 2 2 1 1 | 9 18 | 400 | 0.005843 |
| 1 5 3 6 | 5 2 1 1 | 12 18 | 403 | -0.005843 |
| 1 5 3 6 | 2 4 1 1 | 9 20 | 446 | -0.006548 |
| 1 5 3 6 | 5 4 1 1 | 12 20 | 449 | 0.006548 |
| 7 5 5 6 | 1 1 2 1 | 15 17 | 383 | 0.011857 |
| 7 5 5 6 | 1 2 2 1 | 15 18 | 406 | -0.013606 |
| 7 5 5 6 | 1 5 2 1 | 15 21 | 475 | 0.011857 |
| 8 5 6 6 | 1 1 1 1 | 17 17 | 385 | 0.007881 |
| 8 5 6 6 | 1 4 1 1 | 17 20 | 454 | -0.006050 |
| 8 5 6 6 | 1 5 1 1 | 17 21 | 477 | 0.007881 |
| 5 5 7 6 | 2 1 1 1 | 19 17 | 387 | -0.007611 |
| 5 5 7 6 | 2 2 1 1 | 19 18 | 410 | 0.006050 |
| 5 5 7 6 | 3 2 1 1 | 20 18 | 411 | 0.007881 |
| 5 5 7 6 | 6 2 1 1 | 23 18 | 414 | -0.007881 |
| 5 5 7 6 | 3 4 1 1 | 20 20 | 457 | -0.007611 |
| 5 5 7 6 | 6 4 1 1 | 23 20 | 460 | 0.007611 |
| 5 5 7 6 | 2 5 1 1 | 19 21 | 479 | -0.007611 |
| 4 1 1 1 | 1 1 2 2 | 2 6 | 596 | 0.006418 |
| 3 1 2 1 | 1 1 1 2 | 4 6 | 598 | -0.006418 |
| 8 1 5 1 | 1 1 2 3 | 9 11 | 668 | 0.006597 |
| 6 2 7 2 | 1 1 1 1 | 12 16 | 736 | -0.006597 |
| 4 5 1 5 | 1 6 2 1 | 2 25 | 843 | -0.007857 |
| 4 5 1 5 | 1 1 1 2 | 1 26 | 855 | -0.010173 |
| 4 5 1 5 | 1 1 2 2 | 2 26 | 856 | 0.012215 |
| 4 5 1 5 | 1 2 3 2 | 3 27 | 870 | 0.013959 |
| 4 5 1 5 | 1 6 3 2 | 3 31 | 922 | 0.006418 |
| 3 5 2 5 | 1 2 1 2 | 4 27 | 871 | 0.005768 |
| 3 5 2 5 | 2 2 1 2 | 5 27 | 872 | -0.006620 |
| 2 5 3 5 | 1 1 1 2 | 6 26 | 860 | 0.018836 |
| 2 5 3 5 | 1 2 1 2 | 6 27 | 873 | 0.007857 |
| 2 5 3 5 | 1 6 1 2 | 6 31 | 925 | 0.010173 |
| 2 5 3 5 | 2 6 1 2 | 7 31 | 926 | -0.012215 |
| 8 5 5 5 | 1 1 1 2 | 8 26 | 862 | 0.014117 |
| 8 5 5 5 | 1 2 2 2 | 9 27 | 876 | 0.023842 |
| 7 5 6 5 | 2 6 1 1 | 11 25 | 852 | 0.006418 |
| 7 5 6 5 | 2 2 1 2 | 11 27 | 878 | 0.023842 |
| 7 5 6 5 | 2 6 1 2 | 11 31 | 930 | -0.014117 |
| 6 5 7 5 | 2 5 1 1 | 13 24 | 841 | 0.007857 |
| 6 5 7 5 | 2 6 1 2 | 13 31 | 932 | -0.018836 |
| 4 6 1 6 | 1 2 1 1 | 1 33 | 946 | -0.023842 |
| 4 6 1 6 | 1 2 3 1 | 3 33 | 948 | -0.023842 |
| 8 6 5 6 | 1 1 1 1 | 8 32 | 940 | -0.013959 |
| 8 6 5 6 | 1 1 2 1 | 9 32 | 941 | -0.005768 |
| 7 6 6 6 | 1 1 1 1 | 10 32 | 942 | 0.006620 |
| 7 6 6 6 | 2 1 1 1 | 11 32 | 943 | 0.007857 |
| 8 6 2 1 | 1 1 1 2 | 7 3 | 1037 | 0.007361 |
| 3 6 5 1 | 2 1 2 3 | 17 5 | 1093 | -0.007297 |
| 1 6 7 1 | 2 1 1 2 | 20 3 | 1050 | 0.007537 |
| 1 6 7 1 | 5 1 1 2 | 23 3 | 1053 | -0.007537 |
| 1 6 7 1 | 1 1 1 3 | 19 5 | 1095 | 0.007027 |
| 1 6 7 1 | 2 1 1 3 | 20 5 | 1096 | 0.006427 |
| 1 6 7 1 | 5 1 1 3 | 23 5 | 1099 | -0.006427 |
| 7 5 1 2 | 1 2 2 1 | 3 8 | 1148 | -0.007361 |
| 7 2 1 5 | 1 2 3 2 | 5 17 | 1357 | 0.007297 |
| 7 1 1 6 | 1 1 2 1 | 3 18 | 1378 | 0.007537 |
| 7 1 1 6 | 1 1 3 1 | 5 18 | 1380 | 0.006427 |
| 7 1 1 6 | 1 3 3 1 | 5 20 | 1426 | -0.007027 |
| 7 1 1 6 | 1 4 2 1 | 3 21 | 1447 | 0.007537 |
| 7 1 1 6 | 1 4 3 1 | 5 21 | 1449 | 0.006427 |
| 1 1 7 6 | 1 1 1 1 | 19 18 | 1394 | 0.007686 |
| 1 1 7 6 | 2 3 1 1 | 20 20 | 1441 | 0.007686 |
| 1 1 7 6 | 5 3 1 1 | 23 20 | 1444 | -0.007686 |
| 1 1 7 6 | 1 4 1 1 | 19 21 | 1463 | 0.007686 |
| 8 5 1 1 | 1 6 1 2 | 1 12 | 1657 | -0.009444 |
| 8 5 1 1 | 1 5 1 3 | 1 17 | 1722 | -0.012701 |
| 7 5 2 1 | 1 4 1 2 | 4 10 | 1634 | -0.016377 |
| 7 5 2 1 | 2 4 1 2 | 5 10 | 1635 | 0.024036 |
| 7 5 2 1 | 2 3 1 3 | 5 15 | 1700 | -0.015420 |
| 7 5 2 1 | 1 4 1 3 | 4 16 | 1712 | -0.013749 |
| 7 5 2 1 | 2 5 1 3 | 5 17 | 1726 | -0.019053 |
| 6 5 3 1 | 2 5 1 2 | 7 11 | 1650 | 0.012701 |
| 6 5 3 1 | 1 3 1 3 | 6 15 | 1701 | 0.009594 |
| 6 5 3 1 | 2 3 1 3 | 7 15 | 1702 | 0.006405 |
| 6 5 3 1 | 1 4 1 3 | 6 16 | 1714 | -0.013749 |
| 6 5 3 1 | 1 5 1 3 | 6 17 | 1727 | 0.009444 |
| 6 5 3 1 | 2 5 1 3 | 7 17 | 1728 | -0.023504 |
| 4 5 5 1 | 1 5 1 3 | 8 17 | 1729 | 0.011450 |
| 3 5 6 1 | 2 3 1 2 | 11 9 | 1628 | 0.015420 |
| 3 5 6 1 | 1 4 1 2 | 10 10 | 1640 | 0.013749 |
| 3 5 6 1 | 2 5 1 2 | 11 11 | 1654 | 0.023504 |
| 3 5 6 1 | 2 3 1 3 | 11 15 | 1706 | 0.016377 |
| 2 5 7 1 | 1 3 1 2 | 12 9 | 1629 | -0.009594 |
| 2 5 7 1 | 2 3 1 2 | 13 9 | 1630 | -0.006405 |
| 2 5 7 1 | 1 4 1 2 | 12 10 | 1642 | 0.013749 |
| 2 5 7 1 | 1 5 1 2 | 12 11 | 1655 | -0.011450 |
| 2 5 7 1 | 2 5 1 2 | 13 11 | 1656 | 0.019053 |
| 2 5 7 1 | 1 3 1 3 | 12 15 | 1707 | -0.024036 |
| 8 1 1 5 | 1 5 1 2 | 1 32 | 1917 | -0.007231 |
| 7 1 2 5 | 2 5 1 1 | 5 27 | 1856 | -0.006890 |
| 6 1 3 5 | 1 4 1 1 | 6 26 | 1844 | -0.009976 |
| 6 1 3 5 | 2 4 1 1 | 7 26 | 1845 | 0.007231 |
| 6 1 3 5 | 1 1 1 2 | 6 28 | 1870 | -0.010710 |
| 6 1 3 5 | 2 1 1 2 | 7 28 | 1871 | 0.006650 |
| 6 1 3 5 | 1 5 1 2 | 6 32 | 1922 | -0.022163 |
| 6 1 3 5 | 2 5 1 2 | 7 32 | 1923 | 0.017483 |
| 4 1 5 5 | 1 1 1 2 | 8 28 | 1872 | -0.010710 |
| 4 1 5 5 | 1 1 2 2 | 9 28 | 1873 | 0.008568 |
| 2 1 7 5 | 1 4 1 1 | 12 26 | 1850 | 0.022163 |
| 2 1 7 5 | 2 4 1 1 | 13 26 | 1851 | -0.017483 |
| 2 1 7 5 | 2 4 1 2 | 13 31 | 1916 | 0.009976 |
| 8 2 1 6 | 1 1 1 1 | 1 33 | 1930 | 0.006890 |
| 8 2 1 6 | 1 2 1 1 | 1 34 | 1943 | -0.008568 |
| 8 2 1 6 | 1 2 2 1 | 2 34 | 1944 | 0.010710 |
| 8 2 1 6 | 1 2 3 1 | 3 34 | 1945 | -0.006650 |
| 2 2 7 6 | 2 1 1 1 | 13 33 | 1942 | 0.010710 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9783
Printed all single excitations greater than 0.198034
Printed all double excitations greater than 0.005594
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 39.7953 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.5348 %
Double Excitation Contribution : 11.4652 %
||T1||/||T2|| : 2.7789
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 12 | | 0.654602 |
| 7 6 | 1 1 | 10 | | 0.654602 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 17 18 | 408 | -0.293633 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9712
Printed all single excitations greater than 0.188186
Printed all double excitations greater than 0.067721
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= 1.443652
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.384007 37.660741
2 1.443647 39.283628
Converged root to diff. 0.000005 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -197.259644741592382
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 37.6607 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 9.5695 %
Double Excitation Contribution : 90.4305 %
||T1||/||T2|| : 0.3253
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 12 | | -0.217109 |
| 7 6 | 1 1 | 10 | | -0.217109 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 17 18 | 408 | -0.876312 |
| 8 5 6 6 | 1 3 1 1 | 17 19 | 431 | 0.227276 |
| 5 5 7 6 | 1 2 1 1 | 18 18 | 409 | 0.227276 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9826
Printed all single excitations greater than 0.061869
Printed all double excitations greater than 0.190190
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 39.2836 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0448 %
Double Excitation Contribution : 1.9552 %
||T1||/||T2|| : 7.0813
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 12 | | 0.685640 |
| 7 6 | 1 1 | 10 | | -0.685640 |
+-----------------------------------------------------------------------------+
| 7 2 5 1 | 1 2 2 3 | 15 6 | 130 | 0.011563 |
| 8 2 6 1 | 1 2 1 3 | 17 6 | 132 | 0.005765 |
| 5 2 7 1 | 2 2 1 3 | 19 6 | 134 | -0.005870 |
| 7 1 5 2 | 1 1 2 1 | 15 7 | 153 | 0.010050 |
| 7 1 5 2 | 1 4 2 1 | 15 10 | 222 | 0.010050 |
| 8 1 6 2 | 1 1 1 1 | 17 7 | 155 | 0.005842 |
| 8 1 6 2 | 1 4 1 1 | 17 10 | 224 | 0.005842 |
| 5 1 7 2 | 2 1 1 1 | 19 7 | 157 | -0.006548 |
| 5 1 7 2 | 2 4 1 1 | 19 10 | 226 | -0.006548 |
| 3 6 1 5 | 2 1 3 2 | 6 15 | 328 | -0.011563 |
| 1 6 3 5 | 2 1 1 2 | 9 15 | 331 | 0.010050 |
| 1 6 3 5 | 5 1 1 2 | 12 15 | 334 | -0.010050 |
| 8 6 6 5 | 1 1 1 2 | 17 15 | 339 | 0.013600 |
| 5 6 7 5 | 3 1 1 2 | 20 15 | 342 | 0.011857 |
| 5 6 7 5 | 6 1 1 2 | 23 15 | 345 | -0.011857 |
| 3 5 1 6 | 2 2 3 1 | 6 18 | 397 | -0.005765 |
| 3 5 1 6 | 2 4 3 1 | 6 20 | 443 | 0.005870 |
| 1 5 3 6 | 2 2 1 1 | 9 18 | 400 | 0.005842 |
| 1 5 3 6 | 5 2 1 1 | 12 18 | 403 | -0.005842 |
| 1 5 3 6 | 2 4 1 1 | 9 20 | 446 | -0.006548 |
| 1 5 3 6 | 5 4 1 1 | 12 20 | 449 | 0.006548 |
| 7 5 5 6 | 1 1 2 1 | 15 17 | 383 | 0.011857 |
| 7 5 5 6 | 1 2 2 1 | 15 18 | 406 | -0.013600 |
| 7 5 5 6 | 1 5 2 1 | 15 21 | 475 | 0.011857 |
| 8 5 6 6 | 1 1 1 1 | 17 17 | 385 | 0.007880 |
| 8 5 6 6 | 1 4 1 1 | 17 20 | 454 | -0.006047 |
| 8 5 6 6 | 1 5 1 1 | 17 21 | 477 | 0.007880 |
| 5 5 7 6 | 2 1 1 1 | 19 17 | 387 | -0.007611 |
| 5 5 7 6 | 2 2 1 1 | 19 18 | 410 | 0.006047 |
| 5 5 7 6 | 3 2 1 1 | 20 18 | 411 | 0.007880 |
| 5 5 7 6 | 6 2 1 1 | 23 18 | 414 | -0.007880 |
| 5 5 7 6 | 3 4 1 1 | 20 20 | 457 | -0.007611 |
| 5 5 7 6 | 6 4 1 1 | 23 20 | 460 | 0.007611 |
| 5 5 7 6 | 2 5 1 1 | 19 21 | 479 | -0.007611 |
| 4 1 1 1 | 1 1 2 2 | 2 6 | 596 | 0.006418 |
| 3 1 2 1 | 1 1 1 2 | 4 6 | 598 | -0.006418 |
| 8 1 5 1 | 1 1 2 3 | 9 11 | 668 | 0.006598 |
| 6 2 7 2 | 1 1 1 1 | 12 16 | 736 | -0.006598 |
| 4 5 1 5 | 1 6 2 1 | 2 25 | 843 | -0.007857 |
| 4 5 1 5 | 1 1 1 2 | 1 26 | 855 | -0.010174 |
| 4 5 1 5 | 1 1 2 2 | 2 26 | 856 | 0.012213 |
| 4 5 1 5 | 1 2 3 2 | 3 27 | 870 | 0.013957 |
| 4 5 1 5 | 1 6 3 2 | 3 31 | 922 | 0.006418 |
| 3 5 2 5 | 1 2 1 2 | 4 27 | 871 | 0.005766 |
| 3 5 2 5 | 2 2 1 2 | 5 27 | 872 | -0.006620 |
| 2 5 3 5 | 1 1 1 2 | 6 26 | 860 | 0.018832 |
| 2 5 3 5 | 1 2 1 2 | 6 27 | 873 | 0.007857 |
| 2 5 3 5 | 1 6 1 2 | 6 31 | 925 | 0.010174 |
| 2 5 3 5 | 2 6 1 2 | 7 31 | 926 | -0.012213 |
| 8 5 5 5 | 1 1 1 2 | 8 26 | 862 | 0.014114 |
| 8 5 5 5 | 1 2 2 2 | 9 27 | 876 | 0.023835 |
| 7 5 6 5 | 2 6 1 1 | 11 25 | 852 | 0.006418 |
| 7 5 6 5 | 2 2 1 2 | 11 27 | 878 | 0.023835 |
| 7 5 6 5 | 2 6 1 2 | 11 31 | 930 | -0.014114 |
| 6 5 7 5 | 2 5 1 1 | 13 24 | 841 | 0.007857 |
| 6 5 7 5 | 2 6 1 2 | 13 31 | 932 | -0.018832 |
| 4 6 1 6 | 1 2 1 1 | 1 33 | 946 | -0.023835 |
| 4 6 1 6 | 1 2 3 1 | 3 33 | 948 | -0.023835 |
| 8 6 5 6 | 1 1 1 1 | 8 32 | 940 | -0.013957 |
| 8 6 5 6 | 1 1 2 1 | 9 32 | 941 | -0.005766 |
| 7 6 6 6 | 1 1 1 1 | 10 32 | 942 | 0.006620 |
| 7 6 6 6 | 2 1 1 1 | 11 32 | 943 | 0.007857 |
| 8 6 2 1 | 1 1 1 2 | 7 3 | 1037 | 0.007360 |
| 3 6 5 1 | 2 1 2 3 | 17 5 | 1093 | -0.007297 |
| 1 6 7 1 | 2 1 1 2 | 20 3 | 1050 | 0.007537 |
| 1 6 7 1 | 5 1 1 2 | 23 3 | 1053 | -0.007537 |
| 1 6 7 1 | 1 1 1 3 | 19 5 | 1095 | 0.007026 |
| 1 6 7 1 | 2 1 1 3 | 20 5 | 1096 | 0.006427 |
| 1 6 7 1 | 5 1 1 3 | 23 5 | 1099 | -0.006427 |
| 7 5 1 2 | 1 2 2 1 | 3 8 | 1148 | -0.007360 |
| 7 2 1 5 | 1 2 3 2 | 5 17 | 1357 | 0.007297 |
| 7 1 1 6 | 1 1 2 1 | 3 18 | 1378 | 0.007537 |
| 7 1 1 6 | 1 1 3 1 | 5 18 | 1380 | 0.006427 |
| 7 1 1 6 | 1 3 3 1 | 5 20 | 1426 | -0.007026 |
| 7 1 1 6 | 1 4 2 1 | 3 21 | 1447 | 0.007537 |
| 7 1 1 6 | 1 4 3 1 | 5 21 | 1449 | 0.006427 |
| 1 1 7 6 | 1 1 1 1 | 19 18 | 1394 | 0.007685 |
| 1 1 7 6 | 2 3 1 1 | 20 20 | 1441 | 0.007685 |
| 1 1 7 6 | 5 3 1 1 | 23 20 | 1444 | -0.007685 |
| 1 1 7 6 | 1 4 1 1 | 19 21 | 1463 | 0.007685 |
| 8 5 1 1 | 1 6 1 2 | 1 12 | 1657 | -0.009446 |
| 8 5 1 1 | 1 5 1 3 | 1 17 | 1722 | -0.012702 |
| 7 5 2 1 | 1 4 1 2 | 4 10 | 1634 | -0.016371 |
| 7 5 2 1 | 2 4 1 2 | 5 10 | 1635 | 0.024035 |
| 7 5 2 1 | 2 3 1 3 | 5 15 | 1700 | -0.015421 |
| 7 5 2 1 | 1 4 1 3 | 4 16 | 1712 | -0.013749 |
| 7 5 2 1 | 2 5 1 3 | 5 17 | 1726 | -0.019048 |
| 6 5 3 1 | 2 5 1 2 | 7 11 | 1650 | 0.012702 |
| 6 5 3 1 | 1 3 1 3 | 6 15 | 1701 | 0.009595 |
| 6 5 3 1 | 2 3 1 3 | 7 15 | 1702 | 0.006406 |
| 6 5 3 1 | 1 4 1 3 | 6 16 | 1714 | -0.013749 |
| 6 5 3 1 | 1 5 1 3 | 6 17 | 1727 | 0.009446 |
| 6 5 3 1 | 2 5 1 3 | 7 17 | 1728 | -0.023498 |
| 4 5 5 1 | 1 5 1 3 | 8 17 | 1729 | 0.011452 |
| 3 5 6 1 | 2 3 1 2 | 11 9 | 1628 | 0.015421 |
| 3 5 6 1 | 1 4 1 2 | 10 10 | 1640 | 0.013749 |
| 3 5 6 1 | 2 5 1 2 | 11 11 | 1654 | 0.023498 |
| 3 5 6 1 | 2 3 1 3 | 11 15 | 1706 | 0.016371 |
| 2 5 7 1 | 1 3 1 2 | 12 9 | 1629 | -0.009595 |
| 2 5 7 1 | 2 3 1 2 | 13 9 | 1630 | -0.006406 |
| 2 5 7 1 | 1 4 1 2 | 12 10 | 1642 | 0.013749 |
| 2 5 7 1 | 1 5 1 2 | 12 11 | 1655 | -0.011452 |
| 2 5 7 1 | 2 5 1 2 | 13 11 | 1656 | 0.019048 |
| 2 5 7 1 | 1 3 1 3 | 12 15 | 1707 | -0.024035 |
| 8 1 1 5 | 1 5 1 2 | 1 32 | 1917 | -0.007233 |
| 7 1 2 5 | 2 5 1 1 | 5 27 | 1856 | -0.006886 |
| 6 1 3 5 | 1 4 1 1 | 6 26 | 1844 | -0.009974 |
| 6 1 3 5 | 2 4 1 1 | 7 26 | 1845 | 0.007233 |
| 6 1 3 5 | 1 1 1 2 | 6 28 | 1870 | -0.010697 |
| 6 1 3 5 | 2 1 1 2 | 7 28 | 1871 | 0.006653 |
| 6 1 3 5 | 1 5 1 2 | 6 32 | 1922 | -0.022144 |
| 6 1 3 5 | 2 5 1 2 | 7 32 | 1923 | 0.017479 |
| 4 1 5 5 | 1 1 1 2 | 8 28 | 1872 | -0.010697 |
| 4 1 5 5 | 1 1 2 2 | 9 28 | 1873 | 0.008570 |
| 2 1 7 5 | 1 4 1 1 | 12 26 | 1850 | 0.022144 |
| 2 1 7 5 | 2 4 1 1 | 13 26 | 1851 | -0.017479 |
| 2 1 7 5 | 2 4 1 2 | 13 31 | 1916 | 0.009974 |
| 8 2 1 6 | 1 1 1 1 | 1 33 | 1930 | 0.006886 |
| 8 2 1 6 | 1 2 1 1 | 1 34 | 1943 | -0.008570 |
| 8 2 1 6 | 1 2 2 1 | 2 34 | 1944 | 0.010697 |
| 8 2 1 6 | 1 2 3 1 | 3 34 | 1945 | -0.006653 |
| 2 2 7 6 | 2 1 1 1 | 13 33 | 1942 | 0.010697 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9783
Printed all single excitations greater than 0.198035
Printed all double excitations greater than 0.005593
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.384007
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.385416 37.699075
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.385416
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.385383 37.698185
Converged root to diff. 0.000033 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -197.317908683233497
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 37.6982 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 9.9514 %
Double Excitation Contribution : 90.0486 %
||T1||/||T2|| : 0.3324
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 12 | | -0.221382 |
| 7 6 | 1 1 | 10 | | -0.221382 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 17 18 | 408 | -0.874100 |
| 8 5 6 6 | 1 3 1 1 | 17 19 | 431 | 0.227226 |
| 5 5 7 6 | 1 2 1 1 | 18 18 | 409 | 0.227226 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9825
Printed all single excitations greater than 0.063092
Printed all double excitations greater than 0.189788
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3975
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= 1.500387
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.3396228005 36.4529907208
2 1.3996841666 38.0873436288
3 1.4483564280 39.4117832341
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -197.363668741275887
@@ 4 2 -197.303607375216558
@@ 4 3 -197.254935113817908
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 36.4530 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 16.5449 %
Double Excitation Contribution (+/-): 0.2946 % / 83.1605 %
||T1||/||T2|| : 0.4453
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 12 | | -0.284739 |
| 7 6 | 1 1 | 10 | | 0.284739 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 17 18 | (-) 408 | 0.847771 |
| 8 5 6 6 | 1 3 1 1 | 17 19 | (-) 431 | -0.214040 |
| 5 5 7 6 | 1 2 1 1 | 18 18 | (-) 409 | -0.214040 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9862
Printed all single excitations greater than 0.081351
Printed all double excitations greater than 0.182708
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 38.0873 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4582 %
Double Excitation Contribution (+/-): 0.1327 % / 0.4091 %
||T1||/||T2|| : 13.5489
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 12 | | 0.678398 |
| 7 6 | 1 1 | 10 | | 0.678398 |
+-----------------------------------------------------------------------------+
| 7 2 5 1 | 1 2 2 3 | 15 6 | (-) 130 | 0.005558 |
| 8 2 6 1 | 1 1 1 2 | 17 3 | (+) 63 | -0.004040 |
| 8 2 6 1 | 1 1 1 2 | 17 3 | (-) 63 | 0.004419 |
| 8 2 6 1 | 1 1 1 3 | 17 5 | (+) 109 | 0.006863 |
| 5 2 7 1 | 1 1 1 2 | 18 3 | (-) 64 | -0.003011 |
| 5 2 7 1 | 1 1 1 3 | 18 5 | (+) 110 | -0.006642 |
| 7 1 5 2 | 1 1 2 1 | 15 7 | (-) 153 | 0.005010 |
| 7 1 5 2 | 1 3 2 1 | 15 9 | (+) 199 | 0.004844 |
| 7 1 5 2 | 1 4 2 1 | 15 10 | (-) 222 | 0.004443 |
| 8 1 6 2 | 1 4 1 1 | 17 10 | (-) 224 | -0.002951 |
| 5 1 7 2 | 2 4 1 1 | 19 10 | (-) 226 | 0.003309 |
| 3 6 1 5 | 2 1 3 2 | 6 15 | (-) 328 | -0.005558 |
| 1 6 3 5 | 1 1 1 2 | 8 15 | (+) 330 | 0.004844 |
| 1 6 3 5 | 2 1 1 2 | 9 15 | (-) 331 | 0.004443 |
| 1 6 3 5 | 5 1 1 2 | 12 15 | (-) 334 | -0.005010 |
| 8 6 6 5 | 1 1 1 2 | 17 15 | (-) 339 | 0.007587 |
| 5 6 7 5 | 1 1 1 2 | 18 15 | (-) 340 | -0.003182 |
| 5 6 7 5 | 3 1 1 2 | 20 15 | (-) 342 | 0.004000 |
| 5 6 7 5 | 6 1 1 2 | 23 15 | (-) 345 | -0.005819 |
| 3 5 1 6 | 1 2 2 1 | 3 18 | (+) 394 | -0.004040 |
| 3 5 1 6 | 1 2 2 1 | 3 18 | (-) 394 | -0.004419 |
| 3 5 1 6 | 1 2 3 1 | 5 18 | (+) 396 | 0.006863 |
| 3 5 1 6 | 1 3 2 1 | 3 19 | (-) 417 | 0.003011 |
| 3 5 1 6 | 1 3 3 1 | 5 19 | (+) 419 | -0.006642 |
| 1 5 3 6 | 2 2 1 1 | 9 18 | (-) 400 | -0.002951 |
| 1 5 3 6 | 2 4 1 1 | 9 20 | (-) 446 | 0.003309 |
| 7 5 5 6 | 1 1 2 1 | 15 17 | (-) 383 | 0.005819 |
| 7 5 5 6 | 1 2 2 1 | 15 18 | (-) 406 | -0.007587 |
| 7 5 5 6 | 1 3 2 1 | 15 19 | (-) 429 | 0.003182 |
| 7 5 5 6 | 1 5 2 1 | 15 21 | (-) 475 | 0.004000 |
| 8 5 6 6 | 1 5 1 1 | 17 21 | (-) 477 | -0.003857 |
| 5 5 7 6 | 3 2 1 1 | 20 18 | (-) 411 | -0.003857 |
| 5 5 7 6 | 3 4 1 1 | 20 20 | (-) 457 | 0.003757 |
| 5 5 7 6 | 2 5 1 1 | 19 21 | (+) 479 | 0.004122 |
| 5 5 7 6 | 2 5 1 1 | 19 21 | (-) 479 | 0.003757 |
| 3 1 2 1 | 2 4 1 3 | 5 14 | (+) 703 | -0.004057 |
| 2 1 3 1 | 2 1 1 3 | 7 11 | (+) 666 | -0.003866 |
| 8 1 5 1 | 1 1 2 3 | 9 11 | (+) 668 | 0.004494 |
| 4 2 1 2 | 1 2 1 1 | 1 17 | (+) 738 | -0.003866 |
| 6 2 7 2 | 1 1 1 1 | 12 16 | (+) 736 | 0.004494 |
| 8 3 5 3 | 1 2 1 1 | 8 19 | (+) 771 | -0.004057 |
| 4 5 1 5 | 1 1 1 2 | 1 26 | (+) 855 | 0.003391 |
| 4 5 1 5 | 1 1 1 2 | 1 26 | (-) 855 | -0.005183 |
| 4 5 1 5 | 1 1 2 2 | 2 26 | (-) 856 | 0.006232 |
| 4 5 1 5 | 1 2 3 2 | 3 27 | (-) 870 | 0.006925 |
| 4 5 1 5 | 1 6 3 2 | 3 31 | (-) 922 | -0.003164 |
| 3 5 2 5 | 1 2 1 2 | 4 27 | (-) 871 | 0.003154 |
| 3 5 2 5 | 2 2 1 2 | 5 27 | (-) 872 | -0.003430 |
| 2 5 3 5 | 1 1 1 2 | 6 26 | (-) 860 | 0.009471 |
| 2 5 3 5 | 2 1 1 2 | 7 26 | (+) 861 | -0.005214 |
| 2 5 3 5 | 1 2 1 2 | 6 27 | (-) 873 | 0.003871 |
| 2 5 3 5 | 1 6 1 2 | 6 31 | (+) 925 | 0.003391 |
| 2 5 3 5 | 1 6 1 2 | 6 31 | (-) 925 | -0.005183 |
| 2 5 3 5 | 2 6 1 2 | 7 31 | (-) 926 | 0.006232 |
| 8 5 5 5 | 1 1 1 2 | 8 26 | (+) 862 | -0.008016 |
| 8 5 5 5 | 1 1 1 2 | 8 26 | (-) 862 | 0.006253 |
| 8 5 5 5 | 1 2 2 2 | 9 27 | (-) 876 | 0.011687 |
| 7 5 6 5 | 2 6 1 1 | 11 25 | (-) 852 | 0.003164 |
| 7 5 6 5 | 2 2 1 2 | 11 27 | (-) 878 | 0.007374 |
| 7 5 6 5 | 2 6 1 2 | 11 31 | (+) 930 | -0.008016 |
| 7 5 6 5 | 2 6 1 2 | 11 31 | (-) 930 | 0.006253 |
| 6 5 7 5 | 2 6 1 2 | 13 31 | (-) 932 | 0.009471 |
| 4 6 1 6 | 1 1 1 1 | 1 32 | (+) 933 | -0.005214 |
| 4 6 1 6 | 1 2 1 1 | 1 33 | (-) 946 | 0.007374 |
| 4 6 1 6 | 1 2 3 1 | 3 33 | (-) 948 | 0.011687 |
| 8 6 5 6 | 1 1 1 1 | 8 32 | (-) 940 | 0.006925 |
| 8 6 5 6 | 1 1 2 1 | 9 32 | (-) 941 | 0.003154 |
| 7 6 6 6 | 1 1 1 1 | 10 32 | (-) 942 | -0.003430 |
| 7 6 6 6 | 2 1 1 1 | 11 32 | (-) 943 | -0.003871 |
| 8 6 2 1 | 1 1 1 2 | 7 3 | (-) 1037 | 0.004390 |
| 3 6 5 1 | 2 1 2 3 | 17 5 | (-) 1093 | -0.003531 |
| 1 6 7 1 | 5 1 1 2 | 23 3 | (-) 1053 | -0.003694 |
| 1 6 7 1 | 5 1 1 3 | 23 5 | (-) 1099 | -0.003198 |
| 7 5 1 2 | 1 2 2 1 | 3 8 | (-) 1148 | -0.004390 |
| 7 2 1 5 | 1 2 3 2 | 5 17 | (-) 1357 | 0.003531 |
| 7 1 1 6 | 1 1 2 1 | 3 18 | (-) 1378 | 0.003694 |
| 7 1 1 6 | 1 1 3 1 | 5 18 | (-) 1380 | 0.003198 |
| 1 1 7 6 | 2 3 1 1 | 20 20 | (-) 1441 | -0.003758 |
| 1 1 7 6 | 1 4 1 1 | 19 21 | (+) 1463 | -0.003295 |
| 1 1 7 6 | 1 4 1 1 | 19 21 | (-) 1463 | -0.003758 |
| 8 5 1 1 | 1 6 1 2 | 1 12 | (-) 1657 | -0.004277 |
| 8 5 1 1 | 1 5 1 3 | 1 17 | (-) 1722 | 0.006145 |
| 7 5 2 1 | 1 4 1 2 | 4 10 | (+) 1634 | 0.008525 |
| 7 5 2 1 | 1 4 1 2 | 4 10 | (-) 1634 | -0.007359 |
| 7 5 2 1 | 2 4 1 2 | 5 10 | (+) 1635 | -0.009750 |
| 7 5 2 1 | 2 4 1 2 | 5 10 | (-) 1635 | 0.011317 |
| 7 5 2 1 | 2 3 1 3 | 5 15 | (+) 1700 | -0.003712 |
| 7 5 2 1 | 2 3 1 3 | 5 15 | (-) 1700 | 0.007219 |
| 7 5 2 1 | 1 4 1 3 | 4 16 | (-) 1712 | 0.004068 |
| 7 5 2 1 | 2 5 1 3 | 5 17 | (-) 1726 | 0.007981 |
| 6 5 3 1 | 2 5 1 2 | 7 11 | (-) 1650 | 0.006145 |
| 6 5 3 1 | 1 3 1 3 | 6 15 | (-) 1701 | -0.004372 |
| 6 5 3 1 | 2 3 1 3 | 7 15 | (-) 1702 | -0.003077 |
| 6 5 3 1 | 1 4 1 3 | 6 16 | (-) 1714 | 0.006743 |
| 6 5 3 1 | 1 5 1 3 | 6 17 | (-) 1727 | -0.004277 |
| 6 5 3 1 | 2 5 1 3 | 7 17 | (-) 1728 | 0.011787 |
| 4 5 5 1 | 1 5 1 3 | 8 17 | (-) 1729 | -0.005561 |
| 3 5 6 1 | 2 3 1 2 | 11 9 | (+) 1628 | -0.003712 |
| 3 5 6 1 | 2 3 1 2 | 11 9 | (-) 1628 | 0.007219 |
| 3 5 6 1 | 1 4 1 2 | 10 10 | (-) 1640 | 0.006743 |
| 3 5 6 1 | 2 5 1 2 | 11 11 | (-) 1654 | 0.011787 |
| 3 5 6 1 | 2 3 1 3 | 11 15 | (+) 1706 | 0.008525 |
| 3 5 6 1 | 2 3 1 3 | 11 15 | (-) 1706 | -0.007359 |
| 2 5 7 1 | 1 3 1 2 | 12 9 | (-) 1629 | -0.004372 |
| 2 5 7 1 | 2 3 1 2 | 13 9 | (-) 1630 | -0.003077 |
| 2 5 7 1 | 1 4 1 2 | 12 10 | (-) 1642 | 0.004068 |
| 2 5 7 1 | 1 5 1 2 | 12 11 | (-) 1655 | -0.005561 |
| 2 5 7 1 | 2 5 1 2 | 13 11 | (-) 1656 | 0.007981 |
| 2 5 7 1 | 1 3 1 3 | 12 15 | (+) 1707 | -0.009750 |
| 2 5 7 1 | 1 3 1 3 | 12 15 | (-) 1707 | 0.011317 |
| 8 1 1 5 | 1 5 1 2 | 1 32 | (-) 1917 | 0.003061 |
| 6 1 3 5 | 1 4 1 1 | 6 26 | (-) 1844 | -0.003925 |
| 6 1 3 5 | 2 4 1 1 | 7 26 | (-) 1845 | 0.003061 |
| 6 1 3 5 | 2 5 1 1 | 7 27 | (-) 1858 | -0.004386 |
| 6 1 3 5 | 1 5 1 2 | 6 32 | (-) 1922 | 0.009504 |
| 6 1 3 5 | 2 5 1 2 | 7 32 | (-) 1923 | -0.006797 |
| 4 1 5 5 | 1 1 1 2 | 8 28 | (-) 1872 | -0.005574 |
| 4 1 5 5 | 1 1 2 2 | 9 28 | (-) 1873 | 0.003711 |
| 2 1 7 5 | 1 4 1 1 | 12 26 | (-) 1850 | 0.009504 |
| 2 1 7 5 | 2 4 1 1 | 13 26 | (-) 1851 | -0.006797 |
| 2 1 7 5 | 2 4 1 2 | 13 31 | (-) 1916 | -0.003925 |
| 2 1 7 5 | 1 5 1 2 | 12 32 | (-) 1928 | -0.004386 |
| 8 2 1 6 | 1 2 1 1 | 1 34 | (-) 1943 | 0.003711 |
| 2 2 7 6 | 2 1 1 1 | 13 33 | (-) 1942 | -0.005574 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9616
Printed all single excitations greater than 0.199457
Printed all double excitations greater than 0.002944
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 39.4118 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0867 %
Double Excitation Contribution (+/-): 0.1718 % / 1.7415 %
||T1||/||T2|| : 7.1600
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 12 | | 0.684623 |
| 7 6 | 1 1 | 10 | | -0.684623 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 17 18 | (-) 408 | 0.107493 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9742
Printed all single excitations greater than 0.198077
Printed all double excitations greater than 0.027664
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= 1.448356
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.341066 36.492251
2 1.399676 38.087125
3 1.448431 39.413806
Converged root to diff. -0.000074 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -197.254860773366119
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 36.4923 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 16.9870 %
Double Excitation Contribution (+/-): 0.2939 % / 82.7191 %
||T1||/||T2|| : 0.4524
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 12 | | -0.288495 |
| 7 6 | 1 1 | 10 | | 0.288495 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 17 18 | (-) 408 | 0.845256 |
| 8 5 6 6 | 1 3 1 1 | 17 19 | (-) 431 | -0.213829 |
| 5 5 7 6 | 1 2 1 1 | 18 18 | (-) 409 | -0.213829 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9861
Printed all single excitations greater than 0.082431
Printed all double excitations greater than 0.182223
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 38.0871 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4586 %
Double Excitation Contribution (+/-): 0.1326 % / 0.4088 %
||T1||/||T2|| : 13.5544
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 12 | | 0.678408 |
| 7 6 | 1 1 | 10 | | 0.678408 |
+-----------------------------------------------------------------------------+
| 7 2 5 1 | 1 2 2 3 | 15 6 | (-) 130 | 0.005557 |
| 8 2 6 1 | 1 1 1 2 | 17 3 | (+) 63 | -0.004036 |
| 8 2 6 1 | 1 1 1 2 | 17 3 | (-) 63 | 0.004418 |
| 8 2 6 1 | 1 1 1 3 | 17 5 | (+) 109 | 0.006855 |
| 5 2 7 1 | 1 1 1 2 | 18 3 | (-) 64 | -0.003011 |
| 5 2 7 1 | 1 1 1 3 | 18 5 | (+) 110 | -0.006637 |
| 7 1 5 2 | 1 1 2 1 | 15 7 | (-) 153 | 0.005009 |
| 7 1 5 2 | 1 3 2 1 | 15 9 | (+) 199 | 0.004841 |
| 7 1 5 2 | 1 4 2 1 | 15 10 | (-) 222 | 0.004442 |
| 8 1 6 2 | 1 4 1 1 | 17 10 | (-) 224 | -0.002950 |
| 5 1 7 2 | 2 4 1 1 | 19 10 | (-) 226 | 0.003309 |
| 3 6 1 5 | 2 1 3 2 | 6 15 | (-) 328 | -0.005557 |
| 1 6 3 5 | 1 1 1 2 | 8 15 | (+) 330 | 0.004841 |
| 1 6 3 5 | 2 1 1 2 | 9 15 | (-) 331 | 0.004442 |
| 1 6 3 5 | 5 1 1 2 | 12 15 | (-) 334 | -0.005009 |
| 8 6 6 5 | 1 1 1 2 | 17 15 | (-) 339 | 0.007585 |
| 5 6 7 5 | 1 1 1 2 | 18 15 | (-) 340 | -0.003182 |
| 5 6 7 5 | 3 1 1 2 | 20 15 | (-) 342 | 0.004000 |
| 5 6 7 5 | 6 1 1 2 | 23 15 | (-) 345 | -0.005818 |
| 3 5 1 6 | 1 2 2 1 | 3 18 | (+) 394 | -0.004036 |
| 3 5 1 6 | 1 2 2 1 | 3 18 | (-) 394 | -0.004418 |
| 3 5 1 6 | 1 2 3 1 | 5 18 | (+) 396 | 0.006855 |
| 3 5 1 6 | 1 3 2 1 | 3 19 | (-) 417 | 0.003011 |
| 3 5 1 6 | 1 3 3 1 | 5 19 | (+) 419 | -0.006637 |
| 1 5 3 6 | 2 2 1 1 | 9 18 | (-) 400 | -0.002950 |
| 1 5 3 6 | 2 4 1 1 | 9 20 | (-) 446 | 0.003309 |
| 7 5 5 6 | 1 1 2 1 | 15 17 | (-) 383 | 0.005818 |
| 7 5 5 6 | 1 2 2 1 | 15 18 | (-) 406 | -0.007585 |
| 7 5 5 6 | 1 3 2 1 | 15 19 | (-) 429 | 0.003182 |
| 7 5 5 6 | 1 5 2 1 | 15 21 | (-) 475 | 0.004000 |
| 8 5 6 6 | 1 5 1 1 | 17 21 | (-) 477 | -0.003856 |
| 5 5 7 6 | 3 2 1 1 | 20 18 | (-) 411 | -0.003856 |
| 5 5 7 6 | 3 4 1 1 | 20 20 | (-) 457 | 0.003756 |
| 5 5 7 6 | 2 5 1 1 | 19 21 | (+) 479 | 0.004122 |
| 5 5 7 6 | 2 5 1 1 | 19 21 | (-) 479 | 0.003756 |
| 3 1 2 1 | 2 4 1 3 | 5 14 | (+) 703 | -0.004057 |
| 2 1 3 1 | 2 1 1 3 | 7 11 | (+) 666 | -0.003864 |
| 8 1 5 1 | 1 1 2 3 | 9 11 | (+) 668 | 0.004488 |
| 4 2 1 2 | 1 2 1 1 | 1 17 | (+) 738 | -0.003864 |
| 6 2 7 2 | 1 1 1 1 | 12 16 | (+) 736 | 0.004488 |
| 8 3 5 3 | 1 2 1 1 | 8 19 | (+) 771 | -0.004057 |
| 4 5 1 5 | 1 1 1 2 | 1 26 | (+) 855 | 0.003391 |
| 4 5 1 5 | 1 1 1 2 | 1 26 | (-) 855 | -0.005182 |
| 4 5 1 5 | 1 1 2 2 | 2 26 | (-) 856 | 0.006230 |
| 4 5 1 5 | 1 2 3 2 | 3 27 | (-) 870 | 0.006924 |
| 4 5 1 5 | 1 6 3 2 | 3 31 | (-) 922 | -0.003163 |
| 3 5 2 5 | 1 2 1 2 | 4 27 | (-) 871 | 0.003152 |
| 3 5 2 5 | 2 2 1 2 | 5 27 | (-) 872 | -0.003430 |
| 2 5 3 5 | 1 1 1 2 | 6 26 | (-) 860 | 0.009466 |
| 2 5 3 5 | 2 1 1 2 | 7 26 | (+) 861 | -0.005214 |
| 2 5 3 5 | 1 2 1 2 | 6 27 | (-) 873 | 0.003871 |
| 2 5 3 5 | 1 6 1 2 | 6 31 | (+) 925 | 0.003391 |
| 2 5 3 5 | 1 6 1 2 | 6 31 | (-) 925 | -0.005182 |
| 2 5 3 5 | 2 6 1 2 | 7 31 | (-) 926 | 0.006230 |
| 8 5 5 5 | 1 1 1 2 | 8 26 | (+) 862 | -0.008009 |
| 8 5 5 5 | 1 1 1 2 | 8 26 | (-) 862 | 0.006249 |
| 8 5 5 5 | 1 2 2 2 | 9 27 | (-) 876 | 0.011684 |
| 7 5 6 5 | 2 6 1 1 | 11 25 | (-) 852 | 0.003163 |
| 7 5 6 5 | 2 2 1 2 | 11 27 | (-) 878 | 0.007371 |
| 7 5 6 5 | 2 6 1 2 | 11 31 | (+) 930 | -0.008009 |
| 7 5 6 5 | 2 6 1 2 | 11 31 | (-) 930 | 0.006249 |
| 6 5 7 5 | 2 6 1 2 | 13 31 | (-) 932 | 0.009466 |
| 4 6 1 6 | 1 1 1 1 | 1 32 | (+) 933 | -0.005214 |
| 4 6 1 6 | 1 2 1 1 | 1 33 | (-) 946 | 0.007371 |
| 4 6 1 6 | 1 2 3 1 | 3 33 | (-) 948 | 0.011684 |
| 8 6 5 6 | 1 1 1 1 | 8 32 | (-) 940 | 0.006924 |
| 8 6 5 6 | 1 1 2 1 | 9 32 | (-) 941 | 0.003152 |
| 7 6 6 6 | 1 1 1 1 | 10 32 | (-) 942 | -0.003430 |
| 7 6 6 6 | 2 1 1 1 | 11 32 | (-) 943 | -0.003871 |
| 8 6 2 1 | 1 1 1 2 | 7 3 | (-) 1037 | 0.004389 |
| 3 6 5 1 | 2 1 2 3 | 17 5 | (-) 1093 | -0.003530 |
| 1 6 7 1 | 5 1 1 2 | 23 3 | (-) 1053 | -0.003694 |
| 1 6 7 1 | 5 1 1 3 | 23 5 | (-) 1099 | -0.003197 |
| 7 5 1 2 | 1 2 2 1 | 3 8 | (-) 1148 | -0.004389 |
| 7 2 1 5 | 1 2 3 2 | 5 17 | (-) 1357 | 0.003530 |
| 7 1 1 6 | 1 1 2 1 | 3 18 | (-) 1378 | 0.003694 |
| 7 1 1 6 | 1 1 3 1 | 5 18 | (-) 1380 | 0.003197 |
| 1 1 7 6 | 2 3 1 1 | 20 20 | (-) 1441 | -0.003757 |
| 1 1 7 6 | 1 4 1 1 | 19 21 | (+) 1463 | -0.003294 |
| 1 1 7 6 | 1 4 1 1 | 19 21 | (-) 1463 | -0.003757 |
| 8 5 1 1 | 1 6 1 2 | 1 12 | (-) 1657 | -0.004277 |
| 8 5 1 1 | 1 5 1 3 | 1 17 | (-) 1722 | 0.006143 |
| 7 5 2 1 | 1 4 1 2 | 4 10 | (+) 1634 | 0.008521 |
| 7 5 2 1 | 1 4 1 2 | 4 10 | (-) 1634 | -0.007356 |
| 7 5 2 1 | 2 4 1 2 | 5 10 | (+) 1635 | -0.009745 |
| 7 5 2 1 | 2 4 1 2 | 5 10 | (-) 1635 | 0.011313 |
| 7 5 2 1 | 2 3 1 3 | 5 15 | (+) 1700 | -0.003709 |
| 7 5 2 1 | 2 3 1 3 | 5 15 | (-) 1700 | 0.007215 |
| 7 5 2 1 | 1 4 1 3 | 4 16 | (-) 1712 | 0.004065 |
| 7 5 2 1 | 2 5 1 3 | 5 17 | (-) 1726 | 0.007976 |
| 6 5 3 1 | 2 5 1 2 | 7 11 | (-) 1650 | 0.006143 |
| 6 5 3 1 | 1 3 1 3 | 6 15 | (-) 1701 | -0.004371 |
| 6 5 3 1 | 2 3 1 3 | 7 15 | (-) 1702 | -0.003077 |
| 6 5 3 1 | 1 4 1 3 | 6 16 | (-) 1714 | 0.006741 |
| 6 5 3 1 | 1 5 1 3 | 6 17 | (-) 1727 | -0.004277 |
| 6 5 3 1 | 2 5 1 3 | 7 17 | (-) 1728 | 0.011781 |
| 4 5 5 1 | 1 5 1 3 | 8 17 | (-) 1729 | -0.005561 |
| 3 5 6 1 | 2 3 1 2 | 11 9 | (+) 1628 | -0.003709 |
| 3 5 6 1 | 2 3 1 2 | 11 9 | (-) 1628 | 0.007215 |
| 3 5 6 1 | 1 4 1 2 | 10 10 | (-) 1640 | 0.006741 |
| 3 5 6 1 | 2 5 1 2 | 11 11 | (-) 1654 | 0.011781 |
| 3 5 6 1 | 2 3 1 3 | 11 15 | (+) 1706 | 0.008521 |
| 3 5 6 1 | 2 3 1 3 | 11 15 | (-) 1706 | -0.007356 |
| 2 5 7 1 | 1 3 1 2 | 12 9 | (-) 1629 | -0.004371 |
| 2 5 7 1 | 2 3 1 2 | 13 9 | (-) 1630 | -0.003077 |
| 2 5 7 1 | 1 4 1 2 | 12 10 | (-) 1642 | 0.004065 |
| 2 5 7 1 | 1 5 1 2 | 12 11 | (-) 1655 | -0.005561 |
| 2 5 7 1 | 2 5 1 2 | 13 11 | (-) 1656 | 0.007976 |
| 2 5 7 1 | 1 3 1 3 | 12 15 | (+) 1707 | -0.009745 |
| 2 5 7 1 | 1 3 1 3 | 12 15 | (-) 1707 | 0.011313 |
| 8 1 1 5 | 1 5 1 2 | 1 32 | (-) 1917 | 0.003060 |
| 6 1 3 5 | 1 4 1 1 | 6 26 | (-) 1844 | -0.003921 |
| 6 1 3 5 | 2 4 1 1 | 7 26 | (-) 1845 | 0.003060 |
| 6 1 3 5 | 2 5 1 1 | 7 27 | (-) 1858 | -0.004382 |
| 6 1 3 5 | 1 5 1 2 | 6 32 | (-) 1922 | 0.009494 |
| 6 1 3 5 | 2 5 1 2 | 7 32 | (-) 1923 | -0.006791 |
| 4 1 5 5 | 1 1 1 2 | 8 28 | (-) 1872 | -0.005565 |
| 4 1 5 5 | 1 1 2 2 | 9 28 | (-) 1873 | 0.003709 |
| 2 1 7 5 | 1 4 1 1 | 12 26 | (-) 1850 | 0.009494 |
| 2 1 7 5 | 2 4 1 1 | 13 26 | (-) 1851 | -0.006791 |
| 2 1 7 5 | 2 4 1 2 | 13 31 | (-) 1916 | -0.003921 |
| 2 1 7 5 | 1 5 1 2 | 12 32 | (-) 1928 | -0.004382 |
| 8 2 1 6 | 1 2 1 1 | 1 34 | (-) 1943 | 0.003709 |
| 2 2 7 6 | 2 1 1 1 | 13 33 | (-) 1942 | -0.005565 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9616
Printed all single excitations greater than 0.199458
Printed all double excitations greater than 0.002943
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 39.4138 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0532 %
Double Excitation Contribution (+/-): 0.1717 % / 1.7751 %
||T1||/||T2|| : 7.0970
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 12 | | 0.684505 |
| 7 6 | 1 1 | 10 | | -0.684505 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 17 18 | (-) 408 | 0.108908 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9741
Printed all single excitations greater than 0.198044
Printed all double excitations greater than 0.027905
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= 1.399676
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.342383 36.528090
2 1.399669 38.086944
Converged root to diff. 0.000007 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -197.303622068535049
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 36.5281 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 17.4078 %
Double Excitation Contribution (+/-): 0.2930 % / 82.2991 %
||T1||/||T2|| : 0.4591
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 12 | | -0.292035 |
| 7 6 | 1 1 | 10 | | 0.292035 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 17 18 | (-) 408 | 0.842861 |
| 8 5 6 6 | 1 3 1 1 | 17 19 | (-) 431 | -0.213627 |
| 5 5 7 6 | 1 2 1 1 | 18 18 | (-) 409 | -0.213627 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9860
Printed all single excitations greater than 0.083445
Printed all double excitations greater than 0.181760
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 38.0869 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4591 %
Double Excitation Contribution (+/-): 0.1325 % / 0.4084 %
||T1||/||T2|| : 13.5599
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 12 | | 0.678418 |
| 7 6 | 1 1 | 10 | | 0.678418 |
+-----------------------------------------------------------------------------+
| 7 2 5 1 | 1 2 2 3 | 15 6 | (-) 130 | 0.005556 |
| 8 2 6 1 | 1 1 1 2 | 17 3 | (+) 63 | -0.004034 |
| 8 2 6 1 | 1 1 1 2 | 17 3 | (-) 63 | 0.004416 |
| 8 2 6 1 | 1 1 1 3 | 17 5 | (+) 109 | 0.006845 |
| 5 2 7 1 | 1 1 1 2 | 18 3 | (-) 64 | -0.003011 |
| 5 2 7 1 | 1 1 1 3 | 18 5 | (+) 110 | -0.006633 |
| 7 1 5 2 | 1 1 2 1 | 15 7 | (-) 153 | 0.005009 |
| 7 1 5 2 | 1 3 2 1 | 15 9 | (+) 199 | 0.004839 |
| 7 1 5 2 | 1 4 2 1 | 15 10 | (-) 222 | 0.004442 |
| 8 1 6 2 | 1 4 1 1 | 17 10 | (-) 224 | -0.002949 |
| 5 1 7 2 | 2 4 1 1 | 19 10 | (-) 226 | 0.003309 |
| 3 6 1 5 | 2 1 3 2 | 6 15 | (-) 328 | -0.005556 |
| 1 6 3 5 | 1 1 1 2 | 8 15 | (+) 330 | 0.004839 |
| 1 6 3 5 | 2 1 1 2 | 9 15 | (-) 331 | 0.004442 |
| 1 6 3 5 | 5 1 1 2 | 12 15 | (-) 334 | -0.005009 |
| 8 6 6 5 | 1 1 1 2 | 17 15 | (-) 339 | 0.007581 |
| 5 6 7 5 | 1 1 1 2 | 18 15 | (-) 340 | -0.003181 |
| 5 6 7 5 | 3 1 1 2 | 20 15 | (-) 342 | 0.004000 |
| 5 6 7 5 | 6 1 1 2 | 23 15 | (-) 345 | -0.005818 |
| 3 5 1 6 | 1 2 2 1 | 3 18 | (+) 394 | -0.004034 |
| 3 5 1 6 | 1 2 2 1 | 3 18 | (-) 394 | -0.004416 |
| 3 5 1 6 | 1 2 3 1 | 5 18 | (+) 396 | 0.006845 |
| 3 5 1 6 | 1 3 2 1 | 3 19 | (-) 417 | 0.003011 |
| 3 5 1 6 | 1 3 3 1 | 5 19 | (+) 419 | -0.006633 |
| 1 5 3 6 | 2 2 1 1 | 9 18 | (-) 400 | -0.002949 |
| 1 5 3 6 | 2 4 1 1 | 9 20 | (-) 446 | 0.003309 |
| 7 5 5 6 | 1 1 2 1 | 15 17 | (-) 383 | 0.005818 |
| 7 5 5 6 | 1 2 2 1 | 15 18 | (-) 406 | -0.007581 |
| 7 5 5 6 | 1 3 2 1 | 15 19 | (-) 429 | 0.003181 |
| 7 5 5 6 | 1 5 2 1 | 15 21 | (-) 475 | 0.004000 |
| 8 5 6 6 | 1 5 1 1 | 17 21 | (-) 477 | -0.003856 |
| 5 5 7 6 | 3 2 1 1 | 20 18 | (-) 411 | -0.003856 |
| 5 5 7 6 | 3 4 1 1 | 20 20 | (-) 457 | 0.003756 |
| 5 5 7 6 | 2 5 1 1 | 19 21 | (+) 479 | 0.004121 |
| 5 5 7 6 | 2 5 1 1 | 19 21 | (-) 479 | 0.003756 |
| 3 1 2 1 | 2 4 1 3 | 5 14 | (+) 703 | -0.004056 |
| 2 1 3 1 | 2 1 1 3 | 7 11 | (+) 666 | -0.003862 |
| 8 1 5 1 | 1 1 2 3 | 9 11 | (+) 668 | 0.004483 |
| 4 2 1 2 | 1 2 1 1 | 1 17 | (+) 738 | -0.003862 |
| 6 2 7 2 | 1 1 1 1 | 12 16 | (+) 736 | 0.004483 |
| 8 3 5 3 | 1 2 1 1 | 8 19 | (+) 771 | -0.004056 |
| 4 5 1 5 | 1 1 1 2 | 1 26 | (+) 855 | 0.003391 |
| 4 5 1 5 | 1 1 1 2 | 1 26 | (-) 855 | -0.005182 |
| 4 5 1 5 | 1 1 2 2 | 2 26 | (-) 856 | 0.006228 |
| 4 5 1 5 | 1 2 3 2 | 3 27 | (-) 870 | 0.006922 |
| 4 5 1 5 | 1 6 3 2 | 3 31 | (-) 922 | -0.003163 |
| 3 5 2 5 | 1 2 1 2 | 4 27 | (-) 871 | 0.003150 |
| 3 5 2 5 | 2 2 1 2 | 5 27 | (-) 872 | -0.003429 |
| 2 5 3 5 | 1 1 1 2 | 6 26 | (-) 860 | 0.009462 |
| 2 5 3 5 | 2 1 1 2 | 7 26 | (+) 861 | -0.005214 |
| 2 5 3 5 | 1 2 1 2 | 6 27 | (-) 873 | 0.003870 |
| 2 5 3 5 | 1 6 1 2 | 6 31 | (+) 925 | 0.003391 |
| 2 5 3 5 | 1 6 1 2 | 6 31 | (-) 925 | -0.005182 |
| 2 5 3 5 | 2 6 1 2 | 7 31 | (-) 926 | 0.006228 |
| 8 5 5 5 | 1 1 1 2 | 8 26 | (+) 862 | -0.008002 |
| 8 5 5 5 | 1 1 1 2 | 8 26 | (-) 862 | 0.006245 |
| 8 5 5 5 | 1 2 2 2 | 9 27 | (-) 876 | 0.011680 |
| 7 5 6 5 | 2 6 1 1 | 11 25 | (-) 852 | 0.003163 |
| 7 5 6 5 | 2 2 1 2 | 11 27 | (-) 878 | 0.007368 |
| 7 5 6 5 | 2 6 1 2 | 11 31 | (+) 930 | -0.008002 |
| 7 5 6 5 | 2 6 1 2 | 11 31 | (-) 930 | 0.006245 |
| 6 5 7 5 | 2 6 1 2 | 13 31 | (-) 932 | 0.009462 |
| 4 6 1 6 | 1 1 1 1 | 1 32 | (+) 933 | -0.005214 |
| 4 6 1 6 | 1 2 1 1 | 1 33 | (-) 946 | 0.007368 |
| 4 6 1 6 | 1 2 3 1 | 3 33 | (-) 948 | 0.011680 |
| 8 6 5 6 | 1 1 1 1 | 8 32 | (-) 940 | 0.006922 |
| 8 6 5 6 | 1 1 2 1 | 9 32 | (-) 941 | 0.003150 |
| 7 6 6 6 | 1 1 1 1 | 10 32 | (-) 942 | -0.003429 |
| 7 6 6 6 | 2 1 1 1 | 11 32 | (-) 943 | -0.003870 |
| 8 6 2 1 | 1 1 1 2 | 7 3 | (-) 1037 | 0.004388 |
| 3 6 5 1 | 2 1 2 3 | 17 5 | (-) 1093 | -0.003530 |
| 1 6 7 1 | 5 1 1 2 | 23 3 | (-) 1053 | -0.003693 |
| 1 6 7 1 | 5 1 1 3 | 23 5 | (-) 1099 | -0.003197 |
| 7 5 1 2 | 1 2 2 1 | 3 8 | (-) 1148 | -0.004388 |
| 7 2 1 5 | 1 2 3 2 | 5 17 | (-) 1357 | 0.003530 |
| 7 1 1 6 | 1 1 2 1 | 3 18 | (-) 1378 | 0.003693 |
| 7 1 1 6 | 1 1 3 1 | 5 18 | (-) 1380 | 0.003197 |
| 1 1 7 6 | 2 3 1 1 | 20 20 | (-) 1441 | -0.003756 |
| 1 1 7 6 | 1 4 1 1 | 19 21 | (+) 1463 | -0.003294 |
| 1 1 7 6 | 1 4 1 1 | 19 21 | (-) 1463 | -0.003756 |
| 8 5 1 1 | 1 6 1 2 | 1 12 | (-) 1657 | -0.004276 |
| 8 5 1 1 | 1 5 1 3 | 1 17 | (-) 1722 | 0.006141 |
| 7 5 2 1 | 1 4 1 2 | 4 10 | (+) 1634 | 0.008515 |
| 7 5 2 1 | 1 4 1 2 | 4 10 | (-) 1634 | -0.007351 |
| 7 5 2 1 | 2 4 1 2 | 5 10 | (+) 1635 | -0.009742 |
| 7 5 2 1 | 2 4 1 2 | 5 10 | (-) 1635 | 0.011309 |
| 7 5 2 1 | 2 3 1 3 | 5 15 | (+) 1700 | -0.003708 |
| 7 5 2 1 | 2 3 1 3 | 5 15 | (-) 1700 | 0.007213 |
| 7 5 2 1 | 1 4 1 3 | 4 16 | (-) 1712 | 0.004064 |
| 7 5 2 1 | 2 5 1 3 | 5 17 | (-) 1726 | 0.007972 |
| 6 5 3 1 | 2 5 1 2 | 7 11 | (-) 1650 | 0.006141 |
| 6 5 3 1 | 1 3 1 3 | 6 15 | (-) 1701 | -0.004371 |
| 6 5 3 1 | 2 3 1 3 | 7 15 | (-) 1702 | -0.003077 |
| 6 5 3 1 | 1 4 1 3 | 6 16 | (-) 1714 | 0.006739 |
| 6 5 3 1 | 1 5 1 3 | 6 17 | (-) 1727 | -0.004276 |
| 6 5 3 1 | 2 5 1 3 | 7 17 | (-) 1728 | 0.011775 |
| 4 5 5 1 | 1 5 1 3 | 8 17 | (-) 1729 | -0.005560 |
| 3 5 6 1 | 2 3 1 2 | 11 9 | (+) 1628 | -0.003708 |
| 3 5 6 1 | 2 3 1 2 | 11 9 | (-) 1628 | 0.007213 |
| 3 5 6 1 | 1 4 1 2 | 10 10 | (-) 1640 | 0.006739 |
| 3 5 6 1 | 2 5 1 2 | 11 11 | (-) 1654 | 0.011775 |
| 3 5 6 1 | 2 3 1 3 | 11 15 | (+) 1706 | 0.008515 |
| 3 5 6 1 | 2 3 1 3 | 11 15 | (-) 1706 | -0.007351 |
| 2 5 7 1 | 1 3 1 2 | 12 9 | (-) 1629 | -0.004371 |
| 2 5 7 1 | 2 3 1 2 | 13 9 | (-) 1630 | -0.003077 |
| 2 5 7 1 | 1 4 1 2 | 12 10 | (-) 1642 | 0.004064 |
| 2 5 7 1 | 1 5 1 2 | 12 11 | (-) 1655 | -0.005560 |
| 2 5 7 1 | 2 5 1 2 | 13 11 | (-) 1656 | 0.007972 |
| 2 5 7 1 | 1 3 1 3 | 12 15 | (+) 1707 | -0.009742 |
| 2 5 7 1 | 1 3 1 3 | 12 15 | (-) 1707 | 0.011309 |
| 8 1 1 5 | 1 5 1 2 | 1 32 | (-) 1917 | 0.003060 |
| 6 1 3 5 | 1 4 1 1 | 6 26 | (-) 1844 | -0.003918 |
| 6 1 3 5 | 2 4 1 1 | 7 26 | (-) 1845 | 0.003060 |
| 6 1 3 5 | 2 5 1 1 | 7 27 | (-) 1858 | -0.004378 |
| 6 1 3 5 | 1 5 1 2 | 6 32 | (-) 1922 | 0.009483 |
| 6 1 3 5 | 2 5 1 2 | 7 32 | (-) 1923 | -0.006786 |
| 4 1 5 5 | 1 1 1 2 | 8 28 | (-) 1872 | -0.005555 |
| 4 1 5 5 | 1 1 2 2 | 9 28 | (-) 1873 | 0.003708 |
| 2 1 7 5 | 1 4 1 1 | 12 26 | (-) 1850 | 0.009483 |
| 2 1 7 5 | 2 4 1 1 | 13 26 | (-) 1851 | -0.006786 |
| 2 1 7 5 | 2 4 1 2 | 13 31 | (-) 1916 | -0.003918 |
| 2 1 7 5 | 1 5 1 2 | 12 32 | (-) 1928 | -0.004378 |
| 8 2 1 6 | 1 2 1 1 | 1 34 | (-) 1943 | 0.003708 |
| 2 2 7 6 | 2 1 1 1 | 13 33 | (-) 1942 | -0.005555 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9617
Printed all single excitations greater than 0.199458
Printed all double excitations greater than 0.002942
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.342383
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.343894 36.569211
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.343894
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.343861 36.568308
Converged root to diff. 0.000033 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -197.359430908688296
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 36.5683 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 17.9035 %
Double Excitation Contribution (+/-): 0.2921 % / 81.8044 %
||T1||/||T2|| : 0.4670
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 12 | | -0.296142 |
| 7 6 | 1 1 | 10 | | 0.296142 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 17 18 | (-) 408 | 0.840046 |
| 8 5 6 6 | 1 3 1 1 | 17 19 | (-) 431 | -0.213363 |
| 5 5 7 6 | 1 2 1 1 | 18 18 | (-) 409 | -0.213363 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9860
Printed all single excitations greater than 0.084625
Printed all double excitations greater than 0.181214
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2523
Converging for 3 roots.
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 5
MULTIPLICITY 1
CC3 excitation energies with Omega= 1.380167
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.1797029501 32.1013502286
2 1.2670598535 34.4784524903
3 1.3806739434 37.5700491437
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -197.523588591683250
@@ 5 2 -197.436231688288075
@@ 5 3 -197.322617598331362
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 32.1014 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1145 %
Double Excitation Contribution : 2.8855 %
||T1||/||T2|| : 5.8014
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 13 | | 0.940947 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 2 3 3 3 | 14 13 | 446 | 0.047312 |
| 5 1 1 1 | 3 3 3 3 | 15 13 | 447 | -0.041148 |
| 5 1 1 1 | 1 4 3 3 | 13 14 | 481 | -0.074802 |
| 3 1 7 1 | 2 2 1 3 | 36 12 | 432 | -0.041593 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9469
Printed all single excitations greater than 0.197093
Printed all double excitations greater than 0.033973
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 34.4785 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7909 %
Double Excitation Contribution : 2.2091 %
||T1||/||T2|| : 6.6533
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 33 | | -0.696441 |
| 3 7 | 1 1 | 35 | | 0.696441 |
+-----------------------------------------------------------------------------+
| 6 6 2 6 | 2 1 1 1 | 20 32 | 1136 | 0.045863 |
| 6 7 2 7 | 2 1 1 1 | 20 34 | 1208 | -0.045863 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9870
Printed all single excitations greater than 0.197779
Printed all double excitations greater than 0.029726
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 37.5700 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9998 %
Double Excitation Contribution : 3.0002 %
||T1||/||T2|| : 5.6861
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 33 | | 0.644738 |
| 3 7 | 1 1 | 35 | | 0.644738 |
| 5 1 | 1 3 | 13 | | -0.253076 |
| 5 1 | 2 3 | 14 | | -0.220668 |
+-----------------------------------------------------------------------------+
| 6 6 2 6 | 2 1 1 1 | 20 32 | 1136 | -0.045132 |
| 6 7 2 7 | 2 1 1 1 | 20 34 | 1208 | -0.045132 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9738
Printed all single excitations greater than 0.196977
Printed all double excitations greater than 0.034642
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.380674
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.179703 32.101357
2 1.267060 34.478457
3 1.380674 37.570057
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 -197.322617322723488
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 32.1014 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1145 %
Double Excitation Contribution : 2.8855 %
||T1||/||T2|| : 5.8014
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 13 | | 0.940948 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 2 3 3 3 | 14 13 | 446 | 0.047312 |
| 5 1 1 1 | 3 3 3 3 | 15 13 | 447 | -0.041148 |
| 5 1 1 1 | 1 4 3 3 | 13 14 | 481 | -0.074802 |
| 3 1 7 1 | 2 2 1 3 | 36 12 | 432 | -0.041593 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9469
Printed all single excitations greater than 0.197093
Printed all double excitations greater than 0.033973
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 34.4785 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7909 %
Double Excitation Contribution : 2.2091 %
||T1||/||T2|| : 6.6533
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 33 | | -0.696441 |
| 3 7 | 1 1 | 35 | | 0.696441 |
+-----------------------------------------------------------------------------+
| 6 6 2 6 | 2 1 1 1 | 20 32 | 1136 | 0.045863 |
| 6 7 2 7 | 2 1 1 1 | 20 34 | 1208 | -0.045863 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9870
Printed all single excitations greater than 0.197779
Printed all double excitations greater than 0.029726
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 37.5701 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9998 %
Double Excitation Contribution : 3.0002 %
||T1||/||T2|| : 5.6861
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 33 | | 0.644738 |
| 3 7 | 1 1 | 35 | | 0.644738 |
| 5 1 | 1 3 | 13 | | -0.253077 |
| 5 1 | 2 3 | 14 | | -0.220667 |
+-----------------------------------------------------------------------------+
| 6 6 2 6 | 2 1 1 1 | 20 32 | 1136 | -0.045132 |
| 6 7 2 7 | 2 1 1 1 | 20 34 | 1208 | -0.045132 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9738
Printed all single excitations greater than 0.196977
Printed all double excitations greater than 0.034642
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= 1.267060
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.179667 32.100382
2 1.267043 34.478007
Converged root to diff. 0.000017 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 2 -197.436248077598037
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 32.1004 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1205 %
Double Excitation Contribution : 2.8795 %
||T1||/||T2|| : 5.8076
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 13 | | 0.940979 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 2 3 3 3 | 14 13 | 446 | 0.047227 |
| 5 1 1 1 | 3 3 3 3 | 15 13 | 447 | -0.041091 |
| 5 1 1 1 | 1 4 3 3 | 13 14 | 481 | -0.074715 |
| 3 1 7 1 | 2 2 1 3 | 36 12 | 432 | -0.041547 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9469
Printed all single excitations greater than 0.197099
Printed all double excitations greater than 0.033938
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 34.4780 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7956 %
Double Excitation Contribution : 2.2044 %
||T1||/||T2|| : 6.6606
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 33 | | -0.696462 |
| 3 7 | 1 1 | 35 | | 0.696462 |
+-----------------------------------------------------------------------------+
| 6 6 2 6 | 2 1 1 1 | 20 32 | 1136 | 0.045809 |
| 6 7 2 7 | 2 1 1 1 | 20 34 | 1208 | -0.045809 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9871
Printed all single excitations greater than 0.197783
Printed all double excitations greater than 0.029695
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.179667
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.179642 32.099697
Converged root to diff. 0.000025 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 1 -197.523649332294156
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 32.0997 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1250 %
Double Excitation Contribution : 2.8750 %
||T1||/||T2|| : 5.8123
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 13 | | 0.941001 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 2 3 3 3 | 14 13 | 446 | 0.047158 |
| 5 1 1 1 | 3 3 3 3 | 15 13 | 447 | -0.041047 |
| 5 1 1 1 | 1 4 3 3 | 13 14 | 481 | -0.074651 |
| 3 1 7 1 | 2 2 1 3 | 36 12 | 432 | -0.041517 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9469
Printed all single excitations greater than 0.197104
Printed all double excitations greater than 0.033912
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 5010
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= 1.222710
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.0732541370 29.2047306771
2 1.1664058714 31.7395183117
3 1.2231273870 33.2829892664
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -197.630037404765176
@@ 5 2 -197.536885670363432
@@ 5 3 -197.480164154737878
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 29.2047 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2960 %
Double Excitation Contribution (+/-): 0.1782 % / 0.5259 %
||T1||/||T2|| : 11.8761
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 13 | | 0.964261 |
| 5 1 | 2 3 | 14 | | -0.231495 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 2 3 3 3 | 14 13 | (-) 446 | 0.018016 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9918
Printed all single excitations greater than 0.199295
Printed all double excitations greater than 0.016781
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 31.7395 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4729 %
Double Excitation Contribution (+/-): 0.1553 % / 0.3717 %
||T1||/||T2|| : 13.7377
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 33 | | 0.686348 |
| 3 7 | 1 1 | 35 | | 0.686348 |
+-----------------------------------------------------------------------------+
| 3 6 7 6 | 2 1 1 1 | 36 32 | (-) 1152 | 0.015043 |
| 3 7 7 7 | 2 1 1 1 | 36 34 | (-) 1224 | 0.015043 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9709
Printed all single excitations greater than 0.199472
Printed all double excitations greater than 0.014520
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 33.2830 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3462 %
Double Excitation Contribution (+/-): 0.1710 % / 0.4828 %
||T1||/||T2|| : 12.3273
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 33 | | -0.698287 |
| 3 7 | 1 1 | 35 | | 0.698287 |
+-----------------------------------------------------------------------------+
| 3 6 7 6 | 2 1 1 1 | 36 32 | (-) 1152 | -0.016329 |
| 3 7 7 7 | 2 1 1 1 | 36 34 | (-) 1224 | 0.016329 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9878
Printed all single excitations greater than 0.199345
Printed all double excitations greater than 0.016171
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= 1.223127
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.073254 29.204737
2 1.166406 31.739524
3 1.223128 33.282995
Converged root to diff. -0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 3 -197.480163935674113
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 29.2047 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2960 %
Double Excitation Contribution (+/-): 0.1782 % / 0.5259 %
||T1||/||T2|| : 11.8761
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 13 | | 0.964261 |
| 5 1 | 2 3 | 14 | | -0.231495 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 2 3 3 3 | 14 13 | (-) 446 | 0.018016 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9918
Printed all single excitations greater than 0.199295
Printed all double excitations greater than 0.016781
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 31.7395 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4729 %
Double Excitation Contribution (+/-): 0.1553 % / 0.3717 %
||T1||/||T2|| : 13.7377
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 33 | | 0.686348 |
| 3 7 | 1 1 | 35 | | 0.686348 |
+-----------------------------------------------------------------------------+
| 3 6 7 6 | 2 1 1 1 | 36 32 | (-) 1152 | 0.015043 |
| 3 7 7 7 | 2 1 1 1 | 36 34 | (-) 1224 | 0.015043 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9709
Printed all single excitations greater than 0.199472
Printed all double excitations greater than 0.014520
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 33.2830 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3462 %
Double Excitation Contribution (+/-): 0.1710 % / 0.4828 %
||T1||/||T2|| : 12.3273
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 33 | | -0.698287 |
| 3 7 | 1 1 | 35 | | 0.698287 |
+-----------------------------------------------------------------------------+
| 3 6 7 6 | 2 1 1 1 | 36 32 | (-) 1152 | -0.016329 |
| 3 7 7 7 | 2 1 1 1 | 36 34 | (-) 1224 | 0.016329 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9878
Printed all single excitations greater than 0.199345
Printed all double excitations greater than 0.016171
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= 1.166406
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.073246 29.204504
2 1.166395 31.739223
Converged root to diff. 0.000011 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 2 -197.536896507530969
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 29.2045 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2965 %
Double Excitation Contribution (+/-): 0.1780 % / 0.5255 %
||T1||/||T2|| : 11.8806
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 13 | | 0.964273 |
| 5 1 | 2 3 | 14 | | -0.231462 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 2 3 3 3 | 14 13 | (-) 446 | 0.018004 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9918
Printed all single excitations greater than 0.199295
Printed all double excitations greater than 0.016775
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 31.7392 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4733 %
Double Excitation Contribution (+/-): 0.1552 % / 0.3715 %
||T1||/||T2|| : 13.7433
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 33 | | 0.686353 |
| 3 7 | 1 1 | 35 | | 0.686353 |
+-----------------------------------------------------------------------------+
| 3 6 7 6 | 2 1 1 1 | 36 32 | (-) 1152 | 0.015036 |
| 3 7 7 7 | 2 1 1 1 | 36 34 | (-) 1224 | 0.015036 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9709
Printed all single excitations greater than 0.199473
Printed all double excitations greater than 0.014514
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.073246
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.073235 29.204203
Converged root to diff. 0.000011 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 1 -197.630056791417189
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 29.2042 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2974 %
Double Excitation Contribution (+/-): 0.1777 % / 0.5248 %
||T1||/||T2|| : 11.8884
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 13 | | 0.964296 |
| 5 1 | 2 3 | 14 | | -0.231388 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 2 3 3 3 | 14 13 | (-) 446 | 0.017979 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9918
Printed all single excitations greater than 0.199296
Printed all double excitations greater than 0.016764
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2254
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= 1.439382
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.1717596186 31.8852011844
2 1.2723813650 34.6232581856
3 1.4400977841 39.1870541018
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -197.531531923139966
@@ 6 2 -197.430910176739303
@@ 6 3 -197.263193757722405
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 31.8852 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8889 %
Double Excitation Contribution : 5.1111 %
||T1||/||T2|| : 4.3088
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 18 | | -0.208392 |
| 5 2 | 1 1 | 7 | | 0.931270 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 5 1 2 3 | 11 5 | 155 | -0.066095 |
| 5 1 1 2 | 5 3 1 1 | 5 9 | 293 | 0.068056 |
| 1 1 5 2 | 1 3 2 1 | 28 9 | 316 | -0.068593 |
| 2 5 6 6 | 1 5 1 1 | 33 21 | 753 | -0.090937 |
| 5 8 1 7 | 1 1 2 1 | 7 23 | 799 | -0.058850 |
| 6 1 1 1 | 2 1 3 3 | 6 11 | 1064 | -0.046389 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9686
Printed all single excitations greater than 0.194822
Printed all double excitations greater than 0.045215
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 34.6233 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0031 %
Double Excitation Contribution : 2.9969 %
||T1||/||T2|| : 5.6893
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 18 | | 0.950720 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 5 3 1 1 | 5 9 | 293 | 0.064489 |
| 5 1 1 2 | 6 3 3 1 | 18 9 | 306 | -0.035418 |
| 1 5 5 6 | 1 5 1 1 | 23 21 | 743 | -0.043421 |
| 6 5 1 5 | 2 3 3 2 | 6 28 | 1455 | -0.046930 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9557
Printed all single excitations greater than 0.196980
Printed all double excitations greater than 0.034623
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 39.1871 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7549 %
Double Excitation Contribution : 3.2451 %
||T1||/||T2|| : 5.4604
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 2 1 | 19 | | 0.964346 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 5 3 1 1 | 5 9 | 293 | -0.059162 |
| 5 1 1 2 | 6 3 1 1 | 6 9 | 294 | -0.036624 |
| 1 1 5 2 | 2 3 2 1 | 29 9 | 317 | 0.038143 |
| 1 5 5 6 | 2 5 1 1 | 24 21 | 744 | -0.044259 |
| 1 5 6 5 | 1 4 1 2 | 18 29 | 1490 | -0.043633 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9696
Printed all single excitations greater than 0.196728
Printed all double excitations greater than 0.036028
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= 1.440098
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.171760 31.885213
2 1.272382 34.623271
3 1.440098 39.187063
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 -197.263193445254984
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 31.8852 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8889 %
Double Excitation Contribution : 5.1111 %
||T1||/||T2|| : 4.3088
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 18 | | -0.208392 |
| 5 2 | 1 1 | 7 | | 0.931270 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 5 1 2 3 | 11 5 | 155 | -0.066095 |
| 5 1 1 2 | 5 3 1 1 | 5 9 | 293 | 0.068056 |
| 1 1 5 2 | 1 3 2 1 | 28 9 | 316 | -0.068593 |
| 2 5 6 6 | 1 5 1 1 | 33 21 | 753 | -0.090937 |
| 5 8 1 7 | 1 1 2 1 | 7 23 | 799 | -0.058850 |
| 6 1 1 1 | 2 1 3 3 | 6 11 | 1064 | -0.046389 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9686
Printed all single excitations greater than 0.194822
Printed all double excitations greater than 0.045215
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 34.6233 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0031 %
Double Excitation Contribution : 2.9969 %
||T1||/||T2|| : 5.6893
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 18 | | 0.950720 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 5 3 1 1 | 5 9 | 293 | 0.064489 |
| 5 1 1 2 | 6 3 3 1 | 18 9 | 306 | -0.035418 |
| 1 5 5 6 | 1 5 1 1 | 23 21 | 743 | -0.043421 |
| 6 5 1 5 | 2 3 3 2 | 6 28 | 1455 | -0.046930 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9557
Printed all single excitations greater than 0.196980
Printed all double excitations greater than 0.034623
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 39.1871 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7549 %
Double Excitation Contribution : 3.2451 %
||T1||/||T2|| : 5.4604
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 2 1 | 19 | | 0.964346 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 5 3 1 1 | 5 9 | 293 | -0.059162 |
| 5 1 1 2 | 6 3 1 1 | 6 9 | 294 | -0.036624 |
| 1 1 5 2 | 2 3 2 1 | 29 9 | 317 | 0.038143 |
| 1 5 5 6 | 2 5 1 1 | 24 21 | 744 | -0.044259 |
| 1 5 6 5 | 1 4 1 2 | 18 29 | 1490 | -0.043633 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9696
Printed all single excitations greater than 0.196728
Printed all double excitations greater than 0.036028
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= 1.272382
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.171695 31.883445
2 1.272306 34.621206
Converged root to diff. 0.000076 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 2 -197.430985584279625
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 31.8834 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9127 %
Double Excitation Contribution : 5.0873 %
||T1||/||T2|| : 4.3193
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 18 | | -0.208496 |
| 5 2 | 1 1 | 7 | | 0.931405 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 5 1 2 3 | 11 5 | 155 | -0.065986 |
| 5 1 1 2 | 5 3 1 1 | 5 9 | 293 | 0.067746 |
| 1 1 5 2 | 1 3 2 1 | 28 9 | 316 | -0.068449 |
| 2 5 6 6 | 1 5 1 1 | 33 21 | 753 | -0.090590 |
| 5 8 1 7 | 1 1 2 1 | 7 23 | 799 | -0.058601 |
| 6 1 1 1 | 2 1 3 3 | 6 11 | 1064 | -0.046259 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9687
Printed all single excitations greater than 0.194846
Printed all double excitations greater than 0.045110
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 34.6212 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0178 %
Double Excitation Contribution : 2.9822 %
||T1||/||T2|| : 5.7037
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 18 | | 0.950794 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 5 3 1 1 | 5 9 | 293 | 0.064025 |
| 5 1 1 2 | 6 3 3 1 | 18 9 | 306 | -0.035383 |
| 1 5 5 6 | 1 5 1 1 | 23 21 | 743 | -0.043335 |
| 6 5 1 5 | 2 3 3 2 | 6 28 | 1455 | -0.046864 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9557
Printed all single excitations greater than 0.196995
Printed all double excitations greater than 0.034538
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.171695
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.171658 31.882431
Converged root to diff. 0.000037 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 1 -197.531633739508123
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 31.8824 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9261 %
Double Excitation Contribution : 5.0739 %
||T1||/||T2|| : 4.3254
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 18 | | -0.208516 |
| 5 2 | 1 1 | 7 | | 0.931491 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 5 1 2 3 | 11 5 | 155 | -0.065919 |
| 5 1 1 2 | 5 3 1 1 | 5 9 | 293 | 0.067588 |
| 1 1 5 2 | 1 3 2 1 | 28 9 | 316 | -0.068366 |
| 2 5 6 6 | 1 5 1 1 | 33 21 | 753 | -0.090395 |
| 5 8 1 7 | 1 1 2 1 | 7 23 | 799 | -0.058468 |
| 6 1 1 1 | 2 1 3 3 | 6 11 | 1064 | -0.046184 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9687
Printed all single excitations greater than 0.194860
Printed all double excitations greater than 0.045050
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 4485
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= 1.389987
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.1147735837 30.3345322934
2 1.2610060408 34.3137198684
3 1.3907306321 37.8437055628
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -197.588517958065779
@@ 6 2 -197.442285500935924
@@ 6 3 -197.312560909669173
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 30.3345 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8079 %
Double Excitation Contribution (+/-): 0.2133 % / 0.9789 %
||T1||/||T2|| : 9.1041
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 | | 0.955239 |
| 5 2 | 2 1 | 8 | | -0.229516 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 5 3 1 1 | 5 9 | (-) 293 | 0.031226 |
| 1 1 5 2 | 1 3 2 1 | 28 9 | (-) 316 | -0.034517 |
| 3 4 7 3 | 1 1 1 1 | 35 12 | (-) 431 | -0.024917 |
| 2 5 6 6 | 1 5 1 1 | 33 21 | (-) 753 | -0.039182 |
| 5 8 1 7 | 1 1 2 1 | 7 23 | (-) 799 | -0.029556 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9851
Printed all single excitations greater than 0.198804
Printed all double excitations greater than 0.021837
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 34.3137 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1271 %
Double Excitation Contribution (+/-): 0.1920 % / 0.6809 %
||T1||/||T2|| : 10.6564
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 18 | | 0.980194 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 5 3 1 1 | 5 9 | (-) 293 | 0.028914 |
| 6 5 1 5 | 2 3 3 2 | 6 28 | (-) 1455 | 0.021116 |
| 8 5 3 5 | 1 2 1 2 | 13 27 | (-) 1439 | 0.019137 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9810
Printed all single excitations greater than 0.199125
Printed all double excitations greater than 0.018686
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 37.8437 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0487 %
Double Excitation Contribution (+/-): 0.2401 % / 0.7111 %
||T1||/||T2|| : 10.2041
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 2 1 | 19 | | 0.965143 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 5 3 1 1 | 5 9 | (-) 293 | -0.033641 |
| 1 5 6 5 | 1 4 1 2 | 18 29 | (-) 1490 | 0.019809 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9659
Printed all single excitations greater than 0.199046
Printed all double excitations greater than 0.019507
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= 1.390731
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.114774 30.334557
2 1.261007 34.313741
3 1.390731 37.843722
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 -197.312560303707926
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 30.3346 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8079 %
Double Excitation Contribution (+/-): 0.2133 % / 0.9789 %
||T1||/||T2|| : 9.1041
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 | | 0.955239 |
| 5 2 | 2 1 | 8 | | -0.229516 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 5 3 1 1 | 5 9 | (-) 293 | 0.031226 |
| 1 1 5 2 | 1 3 2 1 | 28 9 | (-) 316 | -0.034517 |
| 3 4 7 3 | 1 1 1 1 | 35 12 | (-) 431 | -0.024917 |
| 2 5 6 6 | 1 5 1 1 | 33 21 | (-) 753 | -0.039182 |
| 5 8 1 7 | 1 1 2 1 | 7 23 | (-) 799 | -0.029556 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9851
Printed all single excitations greater than 0.198804
Printed all double excitations greater than 0.021837
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 34.3137 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1271 %
Double Excitation Contribution (+/-): 0.1920 % / 0.6809 %
||T1||/||T2|| : 10.6564
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 18 | | 0.980194 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 5 3 1 1 | 5 9 | (-) 293 | 0.028914 |
| 6 5 1 5 | 2 3 3 2 | 6 28 | (-) 1455 | 0.021116 |
| 8 5 3 5 | 1 2 1 2 | 13 27 | (-) 1439 | 0.019137 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9810
Printed all single excitations greater than 0.199125
Printed all double excitations greater than 0.018686
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 37.8437 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0487 %
Double Excitation Contribution (+/-): 0.2401 % / 0.7111 %
||T1||/||T2|| : 10.2041
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 2 1 | 19 | | 0.965143 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 5 3 1 1 | 5 9 | (-) 293 | -0.033641 |
| 1 5 6 5 | 1 4 1 2 | 18 29 | (-) 1490 | 0.019809 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9659
Printed all single excitations greater than 0.199046
Printed all double excitations greater than 0.019507
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= 1.261007
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.114717 30.332999
2 1.260945 34.312059
Converged root to diff. 0.000062 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 2 -197.442346521460593
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 30.3330 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8121 %
Double Excitation Contribution (+/-): 0.2126 % / 0.9752 %
||T1||/||T2|| : 9.1206
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 | | 0.955278 |
| 5 2 | 2 1 | 8 | | -0.229369 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 5 3 1 1 | 5 9 | (-) 293 | 0.031081 |
| 1 1 5 2 | 1 3 2 1 | 28 9 | (-) 316 | -0.034451 |
| 3 4 7 3 | 1 1 1 1 | 35 12 | (-) 431 | -0.024890 |
| 2 5 6 6 | 1 5 1 1 | 33 21 | (-) 753 | -0.039074 |
| 5 8 1 7 | 1 1 2 1 | 7 23 | (-) 799 | -0.029476 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9851
Printed all single excitations greater than 0.198809
Printed all double excitations greater than 0.021798
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 34.3121 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1301 %
Double Excitation Contribution (+/-): 0.1915 % / 0.6783 %
||T1||/||T2|| : 10.6753
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 18 | | 0.980204 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 5 3 1 1 | 5 9 | (-) 293 | 0.028719 |
| 6 5 1 5 | 2 3 3 2 | 6 28 | (-) 1455 | 0.021088 |
| 8 5 3 5 | 1 2 1 2 | 13 27 | (-) 1439 | 0.019116 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9810
Printed all single excitations greater than 0.199128
Printed all double excitations greater than 0.018653
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.114717
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.114658 30.331392
Converged root to diff. 0.000059 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 1 -197.588633343421918
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 30.3314 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8168 %
Double Excitation Contribution (+/-): 0.2121 % / 0.9711 %
||T1||/||T2|| : 9.1387
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 | | 0.955336 |
| 5 2 | 2 1 | 8 | | -0.229186 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 5 3 1 1 | 5 9 | (-) 293 | 0.030926 |
| 1 1 5 2 | 1 3 2 1 | 28 9 | (-) 316 | -0.034380 |
| 3 4 7 3 | 1 1 1 1 | 35 12 | (-) 431 | -0.024861 |
| 2 5 6 6 | 1 5 1 1 | 33 21 | (-) 753 | -0.038942 |
| 5 8 1 7 | 1 1 2 1 | 7 23 | (-) 799 | -0.029361 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9851
Printed all single excitations greater than 0.198813
Printed all double excitations greater than 0.021755
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2254
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= 1.439382
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.1717596186 31.8852011844
2 1.2723813650 34.6232581856
3 1.4400977841 39.1870541018
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -197.531531923139966
@@ 7 2 -197.430910176739303
@@ 7 3 -197.263193757722405
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 31.8852 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8889 %
Double Excitation Contribution : 5.1111 %
||T1||/||T2|| : 4.3088
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 19 | | -0.208392 |
| 5 3 | 1 1 | 8 | | 0.931270 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 6 1 2 3 | 12 5 | 156 | -0.066095 |
| 5 1 1 3 | 6 2 1 1 | 6 9 | 294 | 0.068056 |
| 1 1 5 3 | 2 2 2 1 | 29 9 | 317 | -0.068593 |
| 5 5 1 7 | 2 6 2 1 | 8 23 | 800 | -0.090937 |
| 2 5 6 7 | 2 4 1 1 | 34 21 | 754 | -0.058850 |
| 4 1 6 1 | 1 2 1 3 | 18 12 | 1398 | -0.046389 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9686
Printed all single excitations greater than 0.194822
Printed all double excitations greater than 0.045215
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 34.6233 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0031 %
Double Excitation Contribution : 2.9969 %
||T1||/||T2|| : 5.6893
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 19 | | 0.950720 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 2 1 1 | 6 9 | 294 | 0.064489 |
| 6 1 2 3 | 1 2 1 1 | 19 9 | 307 | -0.035418 |
| 2 5 6 7 | 2 5 1 1 | 34 22 | 790 | -0.043421 |
| 1 5 7 5 | 2 4 1 2 | 20 29 | 1791 | -0.046930 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9557
Printed all single excitations greater than 0.196980
Printed all double excitations greater than 0.034623
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 39.1871 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7549 %
Double Excitation Contribution : 3.2451 %
||T1||/||T2|| : 5.4604
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 2 1 | 20 | | 0.964346 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 2 1 1 | 6 9 | 294 | -0.059162 |
| 5 1 1 3 | 1 2 2 1 | 7 9 | 295 | -0.036624 |
| 1 1 5 3 | 3 2 2 1 | 30 9 | 318 | 0.038143 |
| 3 5 7 7 | 1 5 1 1 | 35 22 | 791 | -0.044259 |
| 5 5 3 5 | 2 6 1 2 | 9 31 | 1826 | -0.043633 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9696
Printed all single excitations greater than 0.196728
Printed all double excitations greater than 0.036028
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= 1.440098
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.171760 31.885213
2 1.272382 34.623271
3 1.440098 39.187063
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 -197.263193445254984
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 31.8852 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8889 %
Double Excitation Contribution : 5.1111 %
||T1||/||T2|| : 4.3088
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 19 | | -0.208392 |
| 5 3 | 1 1 | 8 | | 0.931270 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 6 1 2 3 | 12 5 | 156 | -0.066095 |
| 5 1 1 3 | 6 2 1 1 | 6 9 | 294 | 0.068056 |
| 1 1 5 3 | 2 2 2 1 | 29 9 | 317 | -0.068593 |
| 5 5 1 7 | 2 6 2 1 | 8 23 | 800 | -0.090937 |
| 2 5 6 7 | 2 4 1 1 | 34 21 | 754 | -0.058850 |
| 4 1 6 1 | 1 2 1 3 | 18 12 | 1398 | -0.046389 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9686
Printed all single excitations greater than 0.194822
Printed all double excitations greater than 0.045215
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 34.6233 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0031 %
Double Excitation Contribution : 2.9969 %
||T1||/||T2|| : 5.6893
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 19 | | 0.950720 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 2 1 1 | 6 9 | 294 | 0.064489 |
| 6 1 2 3 | 1 2 1 1 | 19 9 | 307 | -0.035418 |
| 2 5 6 7 | 2 5 1 1 | 34 22 | 790 | -0.043421 |
| 1 5 7 5 | 2 4 1 2 | 20 29 | 1791 | -0.046930 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9557
Printed all single excitations greater than 0.196980
Printed all double excitations greater than 0.034623
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 39.1871 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7549 %
Double Excitation Contribution : 3.2451 %
||T1||/||T2|| : 5.4604
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 2 1 | 20 | | 0.964346 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 2 1 1 | 6 9 | 294 | -0.059162 |
| 5 1 1 3 | 1 2 2 1 | 7 9 | 295 | -0.036624 |
| 1 1 5 3 | 3 2 2 1 | 30 9 | 318 | 0.038143 |
| 3 5 7 7 | 1 5 1 1 | 35 22 | 791 | -0.044259 |
| 5 5 3 5 | 2 6 1 2 | 9 31 | 1826 | -0.043633 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9696
Printed all single excitations greater than 0.196728
Printed all double excitations greater than 0.036028
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= 1.272382
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.171695 31.883445
2 1.272306 34.621206
Converged root to diff. 0.000076 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 2 -197.430985584279625
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 31.8834 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9127 %
Double Excitation Contribution : 5.0873 %
||T1||/||T2|| : 4.3193
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 19 | | -0.208496 |
| 5 3 | 1 1 | 8 | | 0.931405 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 6 1 2 3 | 12 5 | 156 | -0.065986 |
| 5 1 1 3 | 6 2 1 1 | 6 9 | 294 | 0.067746 |
| 1 1 5 3 | 2 2 2 1 | 29 9 | 317 | -0.068449 |
| 5 5 1 7 | 2 6 2 1 | 8 23 | 800 | -0.090590 |
| 2 5 6 7 | 2 4 1 1 | 34 21 | 754 | -0.058601 |
| 4 1 6 1 | 1 2 1 3 | 18 12 | 1398 | -0.046259 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9687
Printed all single excitations greater than 0.194846
Printed all double excitations greater than 0.045110
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 34.6212 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0178 %
Double Excitation Contribution : 2.9822 %
||T1||/||T2|| : 5.7037
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 19 | | 0.950794 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 2 1 1 | 6 9 | 294 | 0.064025 |
| 6 1 2 3 | 1 2 1 1 | 19 9 | 307 | -0.035383 |
| 2 5 6 7 | 2 5 1 1 | 34 22 | 790 | -0.043335 |
| 1 5 7 5 | 2 4 1 2 | 20 29 | 1791 | -0.046864 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9557
Printed all single excitations greater than 0.196995
Printed all double excitations greater than 0.034538
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.171695
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.171658 31.882431
Converged root to diff. 0.000037 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 1 -197.531633739508123
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 31.8824 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9261 %
Double Excitation Contribution : 5.0739 %
||T1||/||T2|| : 4.3254
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 19 | | -0.208516 |
| 5 3 | 1 1 | 8 | | 0.931491 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 6 1 2 3 | 12 5 | 156 | -0.065919 |
| 5 1 1 3 | 6 2 1 1 | 6 9 | 294 | 0.067588 |
| 1 1 5 3 | 2 2 2 1 | 29 9 | 317 | -0.068366 |
| 5 5 1 7 | 2 6 2 1 | 8 23 | 800 | -0.090395 |
| 2 5 6 7 | 2 4 1 1 | 34 21 | 754 | -0.058468 |
| 4 1 6 1 | 1 2 1 3 | 18 12 | 1398 | -0.046184 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9687
Printed all single excitations greater than 0.194860
Printed all double excitations greater than 0.045050
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 4485
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= 1.389987
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.1147735837 30.3345322934
2 1.2610060408 34.3137198684
3 1.3907306321 37.8437055628
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -197.588517958065779
@@ 7 2 -197.442285500935924
@@ 7 3 -197.312560909669173
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 30.3345 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8079 %
Double Excitation Contribution (+/-): 0.2133 % / 0.9789 %
||T1||/||T2|| : 9.1041
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 | | 0.955239 |
| 5 3 | 2 1 | 9 | | -0.229516 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 2 1 1 | 6 9 | (-) 294 | 0.031226 |
| 1 1 5 3 | 2 2 2 1 | 29 9 | (-) 317 | -0.034517 |
| 5 7 1 5 | 4 2 2 1 | 10 14 | (-) 478 | -0.024917 |
| 5 5 1 7 | 2 6 2 1 | 8 23 | (-) 800 | -0.039182 |
| 2 5 6 7 | 2 4 1 1 | 34 21 | (-) 754 | -0.029556 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9851
Printed all single excitations greater than 0.198804
Printed all double excitations greater than 0.021837
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 34.3137 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1271 %
Double Excitation Contribution (+/-): 0.1920 % / 0.6809 %
||T1||/||T2|| : 10.6564
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 19 | | 0.980194 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 2 1 1 | 6 9 | (-) 294 | 0.028914 |
| 7 5 1 5 | 2 4 2 2 | 4 29 | (-) 1775 | 0.019137 |
| 1 5 7 5 | 2 4 1 2 | 20 29 | (-) 1791 | 0.021116 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9810
Printed all single excitations greater than 0.199125
Printed all double excitations greater than 0.018686
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 37.8437 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0487 %
Double Excitation Contribution (+/-): 0.2401 % / 0.7111 %
||T1||/||T2|| : 10.2041
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 2 1 | 20 | | 0.965143 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 2 1 1 | 6 9 | (-) 294 | -0.033641 |
| 5 5 3 5 | 2 6 1 2 | 9 31 | (-) 1826 | 0.019809 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9659
Printed all single excitations greater than 0.199046
Printed all double excitations greater than 0.019507
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= 1.390731
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.114774 30.334557
2 1.261007 34.313741
3 1.390731 37.843722
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 -197.312560303707926
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 30.3346 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8079 %
Double Excitation Contribution (+/-): 0.2133 % / 0.9789 %
||T1||/||T2|| : 9.1041
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 | | 0.955239 |
| 5 3 | 2 1 | 9 | | -0.229516 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 2 1 1 | 6 9 | (-) 294 | 0.031226 |
| 1 1 5 3 | 2 2 2 1 | 29 9 | (-) 317 | -0.034517 |
| 5 7 1 5 | 4 2 2 1 | 10 14 | (-) 478 | -0.024917 |
| 5 5 1 7 | 2 6 2 1 | 8 23 | (-) 800 | -0.039182 |
| 2 5 6 7 | 2 4 1 1 | 34 21 | (-) 754 | -0.029556 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9851
Printed all single excitations greater than 0.198804
Printed all double excitations greater than 0.021837
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 34.3137 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1271 %
Double Excitation Contribution (+/-): 0.1920 % / 0.6809 %
||T1||/||T2|| : 10.6564
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 19 | | 0.980194 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 2 1 1 | 6 9 | (-) 294 | 0.028914 |
| 7 5 1 5 | 2 4 2 2 | 4 29 | (-) 1775 | 0.019137 |
| 1 5 7 5 | 2 4 1 2 | 20 29 | (-) 1791 | 0.021116 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9810
Printed all single excitations greater than 0.199125
Printed all double excitations greater than 0.018686
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 37.8437 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0487 %
Double Excitation Contribution (+/-): 0.2401 % / 0.7111 %
||T1||/||T2|| : 10.2041
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 2 1 | 20 | | 0.965143 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 2 1 1 | 6 9 | (-) 294 | -0.033641 |
| 5 5 3 5 | 2 6 1 2 | 9 31 | (-) 1826 | 0.019809 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9659
Printed all single excitations greater than 0.199046
Printed all double excitations greater than 0.019507
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= 1.261007
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.114717 30.332999
2 1.260945 34.312059
Converged root to diff. 0.000062 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 2 -197.442346521460593
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 30.3330 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8121 %
Double Excitation Contribution (+/-): 0.2126 % / 0.9752 %
||T1||/||T2|| : 9.1206
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 | | 0.955278 |
| 5 3 | 2 1 | 9 | | -0.229369 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 2 1 1 | 6 9 | (-) 294 | 0.031081 |
| 1 1 5 3 | 2 2 2 1 | 29 9 | (-) 317 | -0.034451 |
| 5 7 1 5 | 4 2 2 1 | 10 14 | (-) 478 | -0.024890 |
| 5 5 1 7 | 2 6 2 1 | 8 23 | (-) 800 | -0.039074 |
| 2 5 6 7 | 2 4 1 1 | 34 21 | (-) 754 | -0.029476 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9851
Printed all single excitations greater than 0.198809
Printed all double excitations greater than 0.021798
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 34.3121 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1301 %
Double Excitation Contribution (+/-): 0.1915 % / 0.6783 %
||T1||/||T2|| : 10.6753
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 19 | | 0.980204 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 2 1 1 | 6 9 | (-) 294 | 0.028719 |
| 7 5 1 5 | 2 4 2 2 | 4 29 | (-) 1775 | 0.019116 |
| 1 5 7 5 | 2 4 1 2 | 20 29 | (-) 1791 | 0.021088 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9810
Printed all single excitations greater than 0.199128
Printed all double excitations greater than 0.018653
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.114717
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.114658 30.331392
Converged root to diff. 0.000059 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 1 -197.588633343421918
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 30.3314 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8168 %
Double Excitation Contribution (+/-): 0.2121 % / 0.9711 %
||T1||/||T2|| : 9.1387
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 | | 0.955336 |
| 5 3 | 2 1 | 9 | | -0.229186 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 2 1 1 | 6 9 | (-) 294 | 0.030926 |
| 1 1 5 3 | 2 2 2 1 | 29 9 | (-) 317 | -0.034380 |
| 5 7 1 5 | 4 2 2 1 | 10 14 | (-) 478 | -0.024861 |
| 5 5 1 7 | 2 6 2 1 | 8 23 | (-) 800 | -0.038942 |
| 2 5 6 7 | 2 4 1 1 | 34 21 | (-) 754 | -0.029361 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9851
Printed all single excitations greater than 0.198813
Printed all double excitations greater than 0.021755
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1994
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= 1.849636
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.2620586256 34.3423621563
2 1.2671475155 34.4808378945
3 1.7418945805 47.3993626837
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -197.441232916188994
@@ 8 2 -197.436144026292169
@@ 8 3 -196.961396961257037
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 34.3424 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8600 %
Double Excitation Contribution : 2.1400 %
||T1||/||T2|| : 6.7623
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 12 | | 0.695982 |
| 3 6 | 1 1 | 10 | | -0.695982 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 4 1 2 3 | 10 3 | 82 | 0.017820 |
| 5 4 1 1 | 6 1 2 3 | 12 3 | 84 | -0.017820 |
| 5 4 1 1 | 4 1 3 3 | 16 3 | 88 | -0.011340 |
| 5 4 1 1 | 6 1 3 3 | 18 3 | 90 | 0.011340 |
| 1 4 5 1 | 1 1 1 3 | 23 3 | 95 | -0.010872 |
| 1 4 5 1 | 3 1 1 3 | 25 3 | 97 | 0.010872 |
| 1 4 5 1 | 2 1 2 3 | 29 3 | 101 | 0.008017 |
| 1 4 5 1 | 4 1 2 3 | 31 3 | 103 | -0.008017 |
| 3 4 7 1 | 2 1 1 3 | 36 3 | 108 | -0.007156 |
| 5 3 1 2 | 2 1 1 1 | 2 4 | 110 | 0.007156 |
| 5 3 1 2 | 4 2 3 1 | 16 5 | 160 | -0.018495 |
| 5 3 1 2 | 6 2 3 1 | 18 5 | 162 | 0.018495 |
| 7 3 3 2 | 2 2 1 1 | 22 5 | 166 | 0.019532 |
| 1 3 5 2 | 2 2 1 1 | 24 5 | 168 | -0.019532 |
| 1 3 5 2 | 2 2 2 1 | 29 5 | 173 | 0.026509 |
| 1 3 5 2 | 4 2 2 1 | 31 5 | 175 | -0.026509 |
| 3 3 7 2 | 1 2 1 1 | 35 5 | 179 | -0.018016 |
| 5 2 1 3 | 1 1 1 1 | 1 6 | 181 | 0.018016 |
| 7 2 3 3 | 2 2 1 1 | 22 7 | 238 | 0.016945 |
| 1 2 5 3 | 2 2 1 1 | 24 7 | 240 | -0.013064 |
| 1 2 5 3 | 1 2 2 1 | 28 7 | 244 | -0.005898 |
| 1 2 5 3 | 3 2 2 1 | 30 7 | 246 | 0.007203 |
| 5 8 1 5 | 6 1 2 1 | 12 8 | 264 | 0.013064 |
| 5 8 1 5 | 2 1 3 1 | 14 8 | 266 | -0.016945 |
| 5 8 1 5 | 6 1 3 1 | 18 8 | 270 | -0.007203 |
| 6 8 2 5 | 2 1 1 1 | 20 8 | 272 | 0.005898 |
| 5 7 1 6 | 2 2 2 1 | 8 11 | 368 | 0.013635 |
| 5 7 1 6 | 4 2 2 1 | 10 11 | 370 | -0.013635 |
| 5 7 1 6 | 2 2 3 1 | 14 11 | 374 | -0.006526 |
| 5 7 1 6 | 4 2 3 1 | 16 11 | 376 | 0.006526 |
| 5 6 1 7 | 1 2 1 1 | 1 13 | 433 | -0.012748 |
| 5 6 1 7 | 3 2 1 1 | 3 13 | 435 | 0.010687 |
| 5 6 1 7 | 1 2 2 1 | 7 13 | 439 | 0.007768 |
| 5 6 1 7 | 3 2 2 1 | 9 13 | 441 | -0.009294 |
| 5 6 1 7 | 6 2 2 1 | 12 13 | 444 | -0.007073 |
| 5 6 1 7 | 2 2 3 1 | 14 13 | 446 | 0.022396 |
| 5 6 1 7 | 4 2 3 1 | 16 13 | 448 | -0.024596 |
| 6 6 2 7 | 1 2 1 1 | 19 13 | 451 | -0.008118 |
| 6 6 2 7 | 2 2 1 1 | 20 13 | 452 | -0.008089 |
| 7 6 3 7 | 2 1 1 1 | 22 12 | 418 | 0.007073 |
| 7 6 3 7 | 2 2 1 1 | 22 13 | 454 | 0.013982 |
| 1 6 5 7 | 2 1 1 1 | 24 12 | 420 | 0.024596 |
| 1 6 5 7 | 4 1 1 1 | 26 12 | 422 | -0.022396 |
| 1 6 5 7 | 2 1 2 1 | 29 12 | 425 | 0.008118 |
| 1 6 5 7 | 3 1 2 1 | 30 12 | 426 | -0.013982 |
| 1 6 5 7 | 5 1 2 1 | 32 12 | 428 | 0.008089 |
| 1 6 5 7 | 5 2 1 1 | 27 13 | 459 | -0.010687 |
| 1 6 5 7 | 2 2 2 1 | 29 13 | 461 | 0.012748 |
| 2 6 6 7 | 1 2 1 1 | 33 13 | 465 | 0.009294 |
| 3 6 7 7 | 1 2 1 1 | 35 13 | 467 | -0.007768 |
| 6 4 1 2 | 1 1 2 1 | 3 7 | 609 | 0.008129 |
| 1 4 6 2 | 1 1 1 1 | 18 7 | 624 | 0.020253 |
| 1 4 6 2 | 2 1 1 1 | 19 7 | 625 | -0.010043 |
| 1 4 6 2 | 3 1 1 1 | 20 7 | 626 | -0.006556 |
| 1 1 6 3 | 1 1 1 1 | 18 8 | 647 | -0.010506 |
| 6 7 1 5 | 2 2 3 2 | 6 16 | 819 | 0.011680 |
| 5 7 2 5 | 1 2 1 2 | 7 16 | 820 | 0.009952 |
| 5 7 2 5 | 2 2 1 2 | 8 16 | 821 | 0.006104 |
| 5 7 2 5 | 4 2 1 2 | 10 16 | 823 | 0.009952 |
| 2 7 5 5 | 2 2 2 2 | 17 16 | 830 | 0.011960 |
| 1 7 6 5 | 1 2 1 2 | 18 16 | 831 | -0.011640 |
| 1 7 6 5 | 4 2 1 2 | 21 16 | 834 | 0.011960 |
| 6 8 1 6 | 1 1 3 1 | 5 17 | 841 | -0.007356 |
| 6 5 1 7 | 1 2 3 1 | 5 19 | 887 | 0.006760 |
| 6 5 1 7 | 2 2 3 1 | 6 19 | 888 | 0.007756 |
| 6 5 1 7 | 1 3 2 1 | 3 20 | 908 | 0.007951 |
| 6 5 1 7 | 1 3 3 1 | 5 20 | 910 | 0.006337 |
| 6 5 1 7 | 1 6 2 1 | 3 23 | 977 | -0.007951 |
| 6 5 1 7 | 1 6 3 1 | 5 23 | 979 | -0.006337 |
| 5 5 2 7 | 2 1 1 1 | 8 18 | 867 | 0.007470 |
| 5 5 2 7 | 1 2 1 1 | 7 19 | 889 | 0.007935 |
| 5 5 2 7 | 2 2 1 1 | 8 19 | 890 | 0.008822 |
| 5 5 2 7 | 4 2 1 1 | 10 19 | 892 | 0.007935 |
| 2 5 5 7 | 2 2 2 1 | 17 19 | 899 | 0.009141 |
| 1 5 6 7 | 1 1 1 1 | 18 18 | 877 | -0.010810 |
| 1 5 6 7 | 1 2 1 1 | 18 19 | 900 | -0.010702 |
| 1 5 6 7 | 4 2 1 1 | 21 19 | 903 | 0.009141 |
| 1 5 6 7 | 1 3 1 1 | 18 20 | 923 | 0.007001 |
| 1 5 6 7 | 3 3 1 1 | 20 20 | 925 | -0.006539 |
| 1 5 6 7 | 1 6 1 1 | 18 23 | 992 | -0.007001 |
| 1 5 6 7 | 3 6 1 1 | 20 23 | 994 | 0.006539 |
| 7 1 1 2 | 1 2 2 1 | 3 8 | 1161 | -0.008129 |
| 3 1 5 2 | 2 2 2 1 | 17 8 | 1175 | -0.020253 |
| 3 1 5 2 | 2 3 2 1 | 17 9 | 1198 | 0.010506 |
| 4 1 6 2 | 1 2 1 1 | 18 8 | 1176 | 0.010043 |
| 1 1 7 2 | 1 2 1 1 | 19 8 | 1177 | 0.006556 |
| 7 6 1 5 | 2 2 3 2 | 6 16 | 1348 | -0.011680 |
| 8 6 2 5 | 1 2 1 2 | 7 16 | 1349 | -0.006104 |
| 5 6 3 5 | 2 2 1 2 | 9 16 | 1351 | 0.009952 |
| 5 6 3 5 | 5 2 1 2 | 12 16 | 1354 | -0.009952 |
| 3 6 5 5 | 2 2 2 2 | 17 16 | 1359 | 0.011640 |
| 1 6 7 5 | 2 2 1 2 | 20 16 | 1362 | 0.011960 |
| 1 6 7 5 | 5 2 1 2 | 23 16 | 1365 | -0.011960 |
| 7 5 1 6 | 1 1 3 1 | 5 17 | 1370 | 0.007356 |
| 7 5 1 6 | 1 2 2 1 | 3 18 | 1391 | 0.007951 |
| 7 5 1 6 | 1 2 3 1 | 5 18 | 1393 | 0.006337 |
| 7 5 1 6 | 1 4 3 1 | 5 20 | 1439 | -0.006760 |
| 7 5 1 6 | 2 4 3 1 | 6 20 | 1440 | -0.007756 |
| 7 5 1 6 | 1 5 2 1 | 3 21 | 1460 | 0.007951 |
| 7 5 1 6 | 1 5 3 1 | 5 21 | 1462 | 0.006337 |
| 8 5 2 6 | 1 3 1 1 | 7 19 | 1418 | -0.007470 |
| 8 5 2 6 | 1 4 1 1 | 7 20 | 1441 | -0.008822 |
| 5 5 3 6 | 2 4 1 1 | 9 20 | 1443 | 0.007935 |
| 5 5 3 6 | 5 4 1 1 | 12 20 | 1446 | -0.007935 |
| 3 5 5 6 | 2 2 2 1 | 17 18 | 1405 | 0.007001 |
| 3 5 5 6 | 2 3 2 1 | 17 19 | 1428 | 0.010810 |
| 3 5 5 6 | 2 4 2 1 | 17 20 | 1451 | 0.010702 |
| 3 5 5 6 | 2 5 2 1 | 17 21 | 1474 | 0.007001 |
| 1 5 7 6 | 1 2 1 1 | 19 18 | 1407 | -0.006539 |
| 1 5 7 6 | 2 4 1 1 | 20 20 | 1454 | 0.009141 |
| 1 5 7 6 | 5 4 1 1 | 23 20 | 1457 | -0.009141 |
| 1 5 7 6 | 1 5 1 1 | 19 21 | 1476 | -0.006539 |
| 8 5 1 5 | 1 1 2 2 | 2 26 | 1853 | 0.010615 |
| 8 5 1 5 | 1 2 3 2 | 3 27 | 1867 | 0.006518 |
| 8 5 1 5 | 1 6 3 2 | 3 31 | 1919 | 0.007073 |
| 7 5 2 5 | 1 2 1 2 | 4 27 | 1868 | 0.006957 |
| 7 5 2 5 | 2 2 1 2 | 5 27 | 1869 | -0.005891 |
| 6 5 3 5 | 1 1 1 2 | 6 26 | 1857 | 0.015489 |
| 6 5 3 5 | 1 2 1 2 | 6 27 | 1870 | 0.008118 |
| 6 5 3 5 | 2 6 1 2 | 7 31 | 1923 | -0.010615 |
| 4 5 5 5 | 1 1 1 2 | 8 26 | 1859 | 0.017688 |
| 4 5 5 5 | 1 2 2 2 | 9 27 | 1873 | 0.021305 |
| 3 5 6 5 | 2 6 1 1 | 11 25 | 1849 | 0.007073 |
| 3 5 6 5 | 2 2 1 2 | 11 27 | 1875 | 0.015412 |
| 3 5 6 5 | 2 6 1 2 | 11 31 | 1927 | -0.017688 |
| 2 5 7 5 | 2 6 1 2 | 13 31 | 1929 | -0.015489 |
| 8 6 1 6 | 1 2 1 1 | 1 33 | 1943 | -0.015412 |
| 8 6 1 6 | 1 2 3 1 | 3 33 | 1945 | -0.021305 |
| 4 6 5 6 | 1 1 1 1 | 8 32 | 1937 | -0.006518 |
| 4 6 5 6 | 1 1 2 1 | 9 32 | 1938 | -0.006957 |
| 3 6 6 6 | 1 1 1 1 | 10 32 | 1939 | 0.005891 |
| 3 6 6 6 | 2 1 1 1 | 11 32 | 1940 | 0.008118 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9938
Printed all single excitations greater than 0.197848
Printed all double excitations greater than 0.005852
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 34.4808 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7682 %
Double Excitation Contribution : 2.2318 %
||T1||/||T2|| : 6.6187
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 12 | | 0.696336 |
| 3 6 | 1 1 | 10 | | 0.696336 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 4 1 2 3 | 10 3 | 82 | -0.017653 |
| 5 4 1 1 | 6 1 2 3 | 12 3 | 84 | -0.017653 |
| 5 4 1 1 | 4 1 3 3 | 16 3 | 88 | 0.011689 |
| 5 4 1 1 | 6 1 3 3 | 18 3 | 90 | 0.011689 |
| 1 4 5 1 | 1 1 1 3 | 23 3 | 95 | 0.010719 |
| 1 4 5 1 | 3 1 1 3 | 25 3 | 97 | 0.010719 |
| 1 4 5 1 | 2 1 2 3 | 29 3 | 101 | -0.008292 |
| 1 4 5 1 | 4 1 2 3 | 31 3 | 103 | -0.008292 |
| 3 4 7 1 | 2 1 1 3 | 36 3 | 108 | 0.007229 |
| 5 3 1 2 | 2 1 1 1 | 2 4 | 110 | 0.007229 |
| 5 3 1 2 | 4 2 3 1 | 16 5 | 160 | 0.018723 |
| 5 3 1 2 | 6 2 3 1 | 18 5 | 162 | 0.018723 |
| 7 3 3 2 | 2 2 1 1 | 22 5 | 166 | -0.020014 |
| 1 3 5 2 | 2 2 1 1 | 24 5 | 168 | -0.020014 |
| 1 3 5 2 | 2 2 2 1 | 29 5 | 173 | -0.026758 |
| 1 3 5 2 | 4 2 2 1 | 31 5 | 175 | -0.026758 |
| 3 3 7 2 | 1 2 1 1 | 35 5 | 179 | 0.018634 |
| 5 2 1 3 | 1 1 1 1 | 1 6 | 181 | 0.018634 |
| 7 2 3 3 | 2 2 1 1 | 22 7 | 238 | -0.017639 |
| 1 2 5 3 | 2 2 1 1 | 24 7 | 240 | -0.013455 |
| 1 2 5 3 | 3 2 2 1 | 30 7 | 246 | 0.007503 |
| 5 8 1 5 | 6 1 2 1 | 12 8 | 264 | -0.013455 |
| 5 8 1 5 | 2 1 3 1 | 14 8 | 266 | -0.017639 |
| 5 8 1 5 | 6 1 3 1 | 18 8 | 270 | 0.007503 |
| 5 7 1 6 | 2 2 2 1 | 8 11 | 368 | -0.014235 |
| 5 7 1 6 | 4 2 2 1 | 10 11 | 370 | -0.014235 |
| 5 7 1 6 | 2 2 3 1 | 14 11 | 374 | 0.006722 |
| 5 7 1 6 | 4 2 3 1 | 16 11 | 376 | 0.006722 |
| 5 6 1 7 | 1 2 1 1 | 1 13 | 433 | 0.012863 |
| 5 6 1 7 | 3 2 1 1 | 3 13 | 435 | 0.010248 |
| 5 6 1 7 | 1 2 2 1 | 7 13 | 439 | -0.007957 |
| 5 6 1 7 | 3 2 2 1 | 9 13 | 441 | -0.010305 |
| 5 6 1 7 | 2 2 3 1 | 14 13 | 446 | -0.023391 |
| 5 6 1 7 | 4 2 3 1 | 16 13 | 448 | -0.029711 |
| 6 6 2 7 | 2 2 1 1 | 20 13 | 452 | 0.009048 |
| 7 6 3 7 | 2 2 1 1 | 22 13 | 454 | 0.007881 |
| 1 6 5 7 | 2 1 1 1 | 24 12 | 420 | -0.029711 |
| 1 6 5 7 | 4 1 1 1 | 26 12 | 422 | -0.023391 |
| 1 6 5 7 | 3 1 2 1 | 30 12 | 426 | 0.007881 |
| 1 6 5 7 | 5 1 2 1 | 32 12 | 428 | 0.009048 |
| 1 6 5 7 | 5 2 1 1 | 27 13 | 459 | 0.010248 |
| 1 6 5 7 | 2 2 2 1 | 29 13 | 461 | 0.012863 |
| 2 6 6 7 | 1 2 1 1 | 33 13 | 465 | -0.010305 |
| 3 6 7 7 | 1 2 1 1 | 35 13 | 467 | -0.007957 |
| 6 4 1 2 | 1 1 2 1 | 3 7 | 609 | -0.008295 |
| 1 4 6 2 | 1 1 1 1 | 18 7 | 624 | 0.012902 |
| 1 4 6 2 | 2 1 1 1 | 19 7 | 625 | -0.007590 |
| 1 4 6 2 | 3 1 1 1 | 20 7 | 626 | -0.006473 |
| 1 1 6 3 | 1 1 1 1 | 18 8 | 647 | -0.007741 |
| 6 7 1 5 | 1 2 2 2 | 3 16 | 816 | -0.006968 |
| 6 7 1 5 | 2 2 3 2 | 6 16 | 819 | 0.011512 |
| 5 7 2 5 | 1 2 1 2 | 7 16 | 820 | 0.009827 |
| 5 7 2 5 | 4 2 1 2 | 10 16 | 823 | 0.009782 |
| 2 7 5 5 | 2 2 2 2 | 17 16 | 830 | 0.008499 |
| 1 7 6 5 | 1 2 1 2 | 18 16 | 831 | -0.011064 |
| 1 7 6 5 | 4 2 1 2 | 21 16 | 834 | 0.011821 |
| 6 8 1 6 | 1 1 3 1 | 5 17 | 841 | 0.007204 |
| 6 5 1 7 | 1 2 3 1 | 5 19 | 887 | -0.007096 |
| 6 5 1 7 | 2 2 3 1 | 6 19 | 888 | -0.007647 |
| 6 5 1 7 | 1 3 2 1 | 3 20 | 908 | -0.007913 |
| 6 5 1 7 | 1 3 3 1 | 5 20 | 910 | -0.006261 |
| 5 5 2 7 | 1 2 1 1 | 7 19 | 889 | -0.007761 |
| 5 5 2 7 | 2 2 1 1 | 8 19 | 890 | -0.007769 |
| 5 5 2 7 | 4 2 1 1 | 10 19 | 892 | -0.007630 |
| 2 5 5 7 | 2 2 2 1 | 17 19 | 899 | -0.009091 |
| 1 5 6 7 | 1 1 1 1 | 18 18 | 877 | 0.019067 |
| 1 5 6 7 | 2 1 1 1 | 19 18 | 878 | -0.010245 |
| 1 5 6 7 | 1 2 1 1 | 18 19 | 900 | 0.018460 |
| 1 5 6 7 | 2 2 1 1 | 19 19 | 901 | -0.009201 |
| 1 5 6 7 | 1 4 1 1 | 18 21 | 946 | -0.006075 |
| 1 5 6 7 | 1 6 1 1 | 18 23 | 992 | -0.006742 |
| 1 5 6 7 | 3 6 1 1 | 20 23 | 994 | 0.006432 |
| 7 1 1 2 | 1 2 2 1 | 3 8 | 1161 | -0.008295 |
| 3 1 5 2 | 2 2 2 1 | 17 8 | 1175 | 0.012902 |
| 3 1 5 2 | 2 3 2 1 | 17 9 | 1198 | -0.007741 |
| 4 1 6 2 | 1 2 1 1 | 18 8 | 1176 | -0.007590 |
| 1 1 7 2 | 1 2 1 1 | 19 8 | 1177 | -0.006473 |
| 7 6 1 5 | 1 2 2 2 | 3 16 | 1345 | -0.006968 |
| 7 6 1 5 | 2 2 3 2 | 6 16 | 1348 | 0.011512 |
| 5 6 3 5 | 2 2 1 2 | 9 16 | 1351 | -0.009782 |
| 5 6 3 5 | 5 2 1 2 | 12 16 | 1354 | 0.009827 |
| 3 6 5 5 | 2 2 2 2 | 17 16 | 1359 | -0.011064 |
| 1 6 7 5 | 2 2 1 2 | 20 16 | 1362 | -0.011821 |
| 1 6 7 5 | 5 2 1 2 | 23 16 | 1365 | 0.008499 |
| 7 5 1 6 | 1 1 3 1 | 5 17 | 1370 | 0.007204 |
| 7 5 1 6 | 1 4 3 1 | 5 20 | 1439 | -0.007096 |
| 7 5 1 6 | 2 4 3 1 | 6 20 | 1440 | -0.007647 |
| 7 5 1 6 | 1 5 2 1 | 3 21 | 1460 | 0.007913 |
| 7 5 1 6 | 1 5 3 1 | 5 21 | 1462 | 0.006261 |
| 8 5 2 6 | 1 4 1 1 | 7 20 | 1441 | -0.007769 |
| 5 5 3 6 | 2 4 1 1 | 9 20 | 1443 | 0.007630 |
| 5 5 3 6 | 5 4 1 1 | 12 20 | 1446 | -0.007761 |
| 3 5 5 6 | 2 2 2 1 | 17 18 | 1405 | -0.006742 |
| 3 5 5 6 | 2 3 2 1 | 17 19 | 1428 | 0.019067 |
| 3 5 5 6 | 2 4 2 1 | 17 20 | 1451 | 0.018460 |
| 3 5 5 6 | 2 6 2 1 | 17 22 | 1497 | -0.006075 |
| 4 5 6 6 | 1 3 1 1 | 18 19 | 1429 | -0.010245 |
| 4 5 6 6 | 1 4 1 1 | 18 20 | 1452 | -0.009201 |
| 1 5 7 6 | 1 2 1 1 | 19 18 | 1407 | 0.006432 |
| 1 5 7 6 | 5 4 1 1 | 23 20 | 1457 | -0.009091 |
| 8 5 1 5 | 1 1 2 2 | 2 26 | 1853 | -0.010794 |
| 8 5 1 5 | 1 2 3 2 | 3 27 | 1867 | -0.006241 |
| 8 5 1 5 | 1 6 3 2 | 3 31 | 1919 | 0.007030 |
| 7 5 2 5 | 1 2 1 2 | 4 27 | 1868 | -0.007099 |
| 6 5 3 5 | 1 1 1 2 | 6 26 | 1857 | -0.021501 |
| 6 5 3 5 | 1 2 1 2 | 6 27 | 1870 | -0.008044 |
| 6 5 3 5 | 2 6 1 2 | 7 31 | 1923 | -0.010794 |
| 4 5 5 5 | 1 1 1 2 | 8 26 | 1859 | -0.017591 |
| 4 5 5 5 | 1 2 2 2 | 9 27 | 1873 | -0.022053 |
| 3 5 6 5 | 2 6 1 1 | 11 25 | 1849 | -0.007030 |
| 3 5 6 5 | 2 2 1 2 | 11 27 | 1875 | -0.013362 |
| 3 5 6 5 | 2 6 1 2 | 11 31 | 1927 | -0.017591 |
| 2 5 7 5 | 2 6 1 2 | 13 31 | 1929 | -0.021501 |
| 8 6 1 6 | 1 2 1 1 | 1 33 | 1943 | -0.013362 |
| 8 6 1 6 | 1 2 3 1 | 3 33 | 1945 | -0.022053 |
| 4 6 5 6 | 1 1 1 1 | 8 32 | 1937 | -0.006241 |
| 4 6 5 6 | 1 1 2 1 | 9 32 | 1938 | -0.007099 |
| 3 6 6 6 | 2 1 1 1 | 11 32 | 1940 | 0.008044 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9946
Printed all single excitations greater than 0.197756
Printed all double excitations greater than 0.005976
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 47.3994 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.9112 %
Double Excitation Contribution : 99.0888 %
||T1||/||T2|| : 0.0959
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 12 | | 0.020052 |
| 3 6 | 1 1 | 10 | | -0.020052 |
| 6 3 | 1 1 | 6 | | 0.063632 |
| 7 2 | 1 1 | 4 | | -0.063632 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 1 1 1 1 | 18 7 | 624 | -0.654537 |
| 3 1 5 2 | 2 2 2 1 | 17 8 | 1175 | 0.654537 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9305
Printed all single excitations greater than 0.019091
Printed all double excitations greater than 0.199087
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= 1.741895
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.262034 34.341690
2 1.267124 34.480197
3 1.743940 47.455029
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= 1.743940
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.262035 34.341716
2 1.267125 34.480221
3 1.743902 47.453996
Converged root to diff. 0.000038 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 3 -196.959389222309994
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 34.3417 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8648 %
Double Excitation Contribution : 2.1352 %
||T1||/||T2|| : 6.7701
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 12 | | 0.696006 |
| 3 6 | 1 1 | 10 | | -0.696006 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 4 1 2 3 | 10 3 | 82 | 0.017807 |
| 5 4 1 1 | 6 1 2 3 | 12 3 | 84 | -0.017807 |
| 5 4 1 1 | 4 1 3 3 | 16 3 | 88 | -0.011324 |
| 5 4 1 1 | 6 1 3 3 | 18 3 | 90 | 0.011324 |
| 1 4 5 1 | 1 1 1 3 | 23 3 | 95 | -0.010871 |
| 1 4 5 1 | 3 1 1 3 | 25 3 | 97 | 0.010871 |
| 1 4 5 1 | 2 1 2 3 | 29 3 | 101 | 0.008016 |
| 1 4 5 1 | 4 1 2 3 | 31 3 | 103 | -0.008016 |
| 3 4 7 1 | 2 1 1 3 | 36 3 | 108 | -0.007157 |
| 5 3 1 2 | 2 1 1 1 | 2 4 | 110 | 0.007157 |
| 5 3 1 2 | 4 2 3 1 | 16 5 | 160 | -0.018459 |
| 5 3 1 2 | 6 2 3 1 | 18 5 | 162 | 0.018459 |
| 7 3 3 2 | 2 2 1 1 | 22 5 | 166 | 0.019487 |
| 1 3 5 2 | 2 2 1 1 | 24 5 | 168 | -0.019487 |
| 1 3 5 2 | 2 2 2 1 | 29 5 | 173 | 0.026486 |
| 1 3 5 2 | 4 2 2 1 | 31 5 | 175 | -0.026486 |
| 3 3 7 2 | 1 2 1 1 | 35 5 | 179 | -0.017993 |
| 5 2 1 3 | 1 1 1 1 | 1 6 | 181 | 0.017993 |
| 7 2 3 3 | 2 2 1 1 | 22 7 | 238 | 0.016936 |
| 1 2 5 3 | 2 2 1 1 | 24 7 | 240 | -0.013056 |
| 1 2 5 3 | 1 2 2 1 | 28 7 | 244 | -0.005882 |
| 1 2 5 3 | 3 2 2 1 | 30 7 | 246 | 0.007189 |
| 5 8 1 5 | 6 1 2 1 | 12 8 | 264 | 0.013056 |
| 5 8 1 5 | 2 1 3 1 | 14 8 | 266 | -0.016936 |
| 5 8 1 5 | 6 1 3 1 | 18 8 | 270 | -0.007189 |
| 6 8 2 5 | 2 1 1 1 | 20 8 | 272 | 0.005882 |
| 5 7 1 6 | 2 2 2 1 | 8 11 | 368 | 0.013625 |
| 5 7 1 6 | 4 2 2 1 | 10 11 | 370 | -0.013625 |
| 5 7 1 6 | 2 2 3 1 | 14 11 | 374 | -0.006515 |
| 5 7 1 6 | 4 2 3 1 | 16 11 | 376 | 0.006515 |
| 5 6 1 7 | 1 2 1 1 | 1 13 | 433 | -0.012745 |
| 5 6 1 7 | 3 2 1 1 | 3 13 | 435 | 0.010684 |
| 5 6 1 7 | 1 2 2 1 | 7 13 | 439 | 0.007766 |
| 5 6 1 7 | 3 2 2 1 | 9 13 | 441 | -0.009291 |
| 5 6 1 7 | 6 2 2 1 | 12 13 | 444 | -0.007071 |
| 5 6 1 7 | 2 2 3 1 | 14 13 | 446 | 0.022368 |
| 5 6 1 7 | 4 2 3 1 | 16 13 | 448 | -0.024562 |
| 6 6 2 7 | 1 2 1 1 | 19 13 | 451 | -0.008115 |
| 6 6 2 7 | 2 2 1 1 | 20 13 | 452 | -0.008054 |
| 7 6 3 7 | 2 1 1 1 | 22 12 | 418 | 0.007071 |
| 7 6 3 7 | 2 2 1 1 | 22 13 | 454 | 0.013943 |
| 1 6 5 7 | 2 1 1 1 | 24 12 | 420 | 0.024562 |
| 1 6 5 7 | 4 1 1 1 | 26 12 | 422 | -0.022368 |
| 1 6 5 7 | 2 1 2 1 | 29 12 | 425 | 0.008115 |
| 1 6 5 7 | 3 1 2 1 | 30 12 | 426 | -0.013943 |
| 1 6 5 7 | 5 1 2 1 | 32 12 | 428 | 0.008054 |
| 1 6 5 7 | 5 2 1 1 | 27 13 | 459 | -0.010684 |
| 1 6 5 7 | 2 2 2 1 | 29 13 | 461 | 0.012745 |
| 2 6 6 7 | 1 2 1 1 | 33 13 | 465 | 0.009291 |
| 3 6 7 7 | 1 2 1 1 | 35 13 | 467 | -0.007766 |
| 6 4 1 2 | 1 1 2 1 | 3 7 | 609 | 0.008123 |
| 1 4 6 2 | 1 1 1 1 | 18 7 | 624 | 0.020162 |
| 1 4 6 2 | 2 1 1 1 | 19 7 | 625 | -0.010015 |
| 1 4 6 2 | 3 1 1 1 | 20 7 | 626 | -0.006550 |
| 1 1 6 3 | 1 1 1 1 | 18 8 | 647 | -0.010474 |
| 6 7 1 5 | 2 2 3 2 | 6 16 | 819 | 0.011677 |
| 5 7 2 5 | 1 2 1 2 | 7 16 | 820 | 0.009950 |
| 5 7 2 5 | 2 2 1 2 | 8 16 | 821 | 0.006098 |
| 5 7 2 5 | 4 2 1 2 | 10 16 | 823 | 0.009950 |
| 2 7 5 5 | 2 2 2 2 | 17 16 | 830 | 0.011958 |
| 1 7 6 5 | 1 2 1 2 | 18 16 | 831 | -0.011620 |
| 1 7 6 5 | 4 2 1 2 | 21 16 | 834 | 0.011958 |
| 6 8 1 6 | 1 1 3 1 | 5 17 | 841 | -0.007353 |
| 6 5 1 7 | 1 2 3 1 | 5 19 | 887 | 0.006755 |
| 6 5 1 7 | 2 2 3 1 | 6 19 | 888 | 0.007754 |
| 6 5 1 7 | 1 3 2 1 | 3 20 | 908 | 0.007949 |
| 6 5 1 7 | 1 3 3 1 | 5 20 | 910 | 0.006335 |
| 6 5 1 7 | 1 6 2 1 | 3 23 | 977 | -0.007949 |
| 6 5 1 7 | 1 6 3 1 | 5 23 | 979 | -0.006335 |
| 5 5 2 7 | 2 1 1 1 | 8 18 | 867 | 0.007457 |
| 5 5 2 7 | 1 2 1 1 | 7 19 | 889 | 0.007934 |
| 5 5 2 7 | 2 2 1 1 | 8 19 | 890 | 0.008809 |
| 5 5 2 7 | 4 2 1 1 | 10 19 | 892 | 0.007934 |
| 2 5 5 7 | 2 2 2 1 | 17 19 | 899 | 0.009140 |
| 1 5 6 7 | 1 1 1 1 | 18 18 | 877 | -0.010773 |
| 1 5 6 7 | 1 2 1 1 | 18 19 | 900 | -0.010660 |
| 1 5 6 7 | 4 2 1 1 | 21 19 | 903 | 0.009140 |
| 1 5 6 7 | 1 3 1 1 | 18 20 | 923 | 0.006996 |
| 1 5 6 7 | 3 3 1 1 | 20 20 | 925 | -0.006538 |
| 1 5 6 7 | 1 6 1 1 | 18 23 | 992 | -0.006996 |
| 1 5 6 7 | 3 6 1 1 | 20 23 | 994 | 0.006538 |
| 7 1 1 2 | 1 2 2 1 | 3 8 | 1161 | -0.008123 |
| 3 1 5 2 | 2 2 2 1 | 17 8 | 1175 | -0.020162 |
| 3 1 5 2 | 2 3 2 1 | 17 9 | 1198 | 0.010474 |
| 4 1 6 2 | 1 2 1 1 | 18 8 | 1176 | 0.010015 |
| 1 1 7 2 | 1 2 1 1 | 19 8 | 1177 | 0.006550 |
| 7 6 1 5 | 2 2 3 2 | 6 16 | 1348 | -0.011677 |
| 8 6 2 5 | 1 2 1 2 | 7 16 | 1349 | -0.006098 |
| 5 6 3 5 | 2 2 1 2 | 9 16 | 1351 | 0.009950 |
| 5 6 3 5 | 5 2 1 2 | 12 16 | 1354 | -0.009950 |
| 3 6 5 5 | 2 2 2 2 | 17 16 | 1359 | 0.011620 |
| 1 6 7 5 | 2 2 1 2 | 20 16 | 1362 | 0.011958 |
| 1 6 7 5 | 5 2 1 2 | 23 16 | 1365 | -0.011958 |
| 7 5 1 6 | 1 1 3 1 | 5 17 | 1370 | 0.007353 |
| 7 5 1 6 | 1 2 2 1 | 3 18 | 1391 | 0.007949 |
| 7 5 1 6 | 1 2 3 1 | 5 18 | 1393 | 0.006335 |
| 7 5 1 6 | 1 4 3 1 | 5 20 | 1439 | -0.006755 |
| 7 5 1 6 | 2 4 3 1 | 6 20 | 1440 | -0.007754 |
| 7 5 1 6 | 1 5 2 1 | 3 21 | 1460 | 0.007949 |
| 7 5 1 6 | 1 5 3 1 | 5 21 | 1462 | 0.006335 |
| 8 5 2 6 | 1 3 1 1 | 7 19 | 1418 | -0.007457 |
| 8 5 2 6 | 1 4 1 1 | 7 20 | 1441 | -0.008809 |
| 5 5 3 6 | 2 4 1 1 | 9 20 | 1443 | 0.007934 |
| 5 5 3 6 | 5 4 1 1 | 12 20 | 1446 | -0.007934 |
| 3 5 5 6 | 2 2 2 1 | 17 18 | 1405 | 0.006996 |
| 3 5 5 6 | 2 3 2 1 | 17 19 | 1428 | 0.010773 |
| 3 5 5 6 | 2 4 2 1 | 17 20 | 1451 | 0.010660 |
| 3 5 5 6 | 2 5 2 1 | 17 21 | 1474 | 0.006996 |
| 1 5 7 6 | 1 2 1 1 | 19 18 | 1407 | -0.006538 |
| 1 5 7 6 | 2 4 1 1 | 20 20 | 1454 | 0.009140 |
| 1 5 7 6 | 5 4 1 1 | 23 20 | 1457 | -0.009140 |
| 1 5 7 6 | 1 5 1 1 | 19 21 | 1476 | -0.006538 |
| 8 5 1 5 | 1 1 2 2 | 2 26 | 1853 | 0.010604 |
| 8 5 1 5 | 1 2 3 2 | 3 27 | 1867 | 0.006524 |
| 8 5 1 5 | 1 6 3 2 | 3 31 | 1919 | 0.007071 |
| 7 5 2 5 | 1 2 1 2 | 4 27 | 1868 | 0.006945 |
| 7 5 2 5 | 2 2 1 2 | 5 27 | 1869 | -0.005890 |
| 6 5 3 5 | 1 1 1 2 | 6 26 | 1857 | 0.015467 |
| 6 5 3 5 | 1 2 1 2 | 6 27 | 1870 | 0.008115 |
| 6 5 3 5 | 2 6 1 2 | 7 31 | 1923 | -0.010604 |
| 4 5 5 5 | 1 1 1 2 | 8 26 | 1859 | 0.017661 |
| 4 5 5 5 | 1 2 2 2 | 9 27 | 1873 | 0.021288 |
| 3 5 6 5 | 2 6 1 1 | 11 25 | 1849 | 0.007071 |
| 3 5 6 5 | 2 2 1 2 | 11 27 | 1875 | 0.015398 |
| 3 5 6 5 | 2 6 1 2 | 11 31 | 1927 | -0.017661 |
| 2 5 7 5 | 2 6 1 2 | 13 31 | 1929 | -0.015467 |
| 8 6 1 6 | 1 2 1 1 | 1 33 | 1943 | -0.015398 |
| 8 6 1 6 | 1 2 3 1 | 3 33 | 1945 | -0.021288 |
| 4 6 5 6 | 1 1 1 1 | 8 32 | 1937 | -0.006524 |
| 4 6 5 6 | 1 1 2 1 | 9 32 | 1938 | -0.006945 |
| 3 6 6 6 | 1 1 1 1 | 10 32 | 1939 | 0.005890 |
| 3 6 6 6 | 2 1 1 1 | 11 32 | 1940 | 0.008115 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9938
Printed all single excitations greater than 0.197853
Printed all double excitations greater than 0.005845
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 34.4802 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7737 %
Double Excitation Contribution : 2.2263 %
||T1||/||T2|| : 6.6271
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 12 | | 0.696361 |
| 3 6 | 1 1 | 10 | | 0.696361 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 4 1 2 3 | 10 3 | 82 | -0.017641 |
| 5 4 1 1 | 6 1 2 3 | 12 3 | 84 | -0.017641 |
| 5 4 1 1 | 4 1 3 3 | 16 3 | 88 | 0.011674 |
| 5 4 1 1 | 6 1 3 3 | 18 3 | 90 | 0.011674 |
| 1 4 5 1 | 1 1 1 3 | 23 3 | 95 | 0.010719 |
| 1 4 5 1 | 3 1 1 3 | 25 3 | 97 | 0.010719 |
| 1 4 5 1 | 2 1 2 3 | 29 3 | 101 | -0.008292 |
| 1 4 5 1 | 4 1 2 3 | 31 3 | 103 | -0.008292 |
| 3 4 7 1 | 2 1 1 3 | 36 3 | 108 | 0.007231 |
| 5 3 1 2 | 2 1 1 1 | 2 4 | 110 | 0.007231 |
| 5 3 1 2 | 4 2 3 1 | 16 5 | 160 | 0.018682 |
| 5 3 1 2 | 6 2 3 1 | 18 5 | 162 | 0.018682 |
| 7 3 3 2 | 2 2 1 1 | 22 5 | 166 | -0.019962 |
| 1 3 5 2 | 2 2 1 1 | 24 5 | 168 | -0.019962 |
| 1 3 5 2 | 2 2 2 1 | 29 5 | 173 | -0.026734 |
| 1 3 5 2 | 4 2 2 1 | 31 5 | 175 | -0.026734 |
| 3 3 7 2 | 1 2 1 1 | 35 5 | 179 | 0.018611 |
| 5 2 1 3 | 1 1 1 1 | 1 6 | 181 | 0.018611 |
| 7 2 3 3 | 2 2 1 1 | 22 7 | 238 | -0.017631 |
| 1 2 5 3 | 2 2 1 1 | 24 7 | 240 | -0.013448 |
| 1 2 5 3 | 3 2 2 1 | 30 7 | 246 | 0.007487 |
| 5 8 1 5 | 6 1 2 1 | 12 8 | 264 | -0.013448 |
| 5 8 1 5 | 2 1 3 1 | 14 8 | 266 | -0.017631 |
| 5 8 1 5 | 6 1 3 1 | 18 8 | 270 | 0.007487 |
| 5 7 1 6 | 2 2 2 1 | 8 11 | 368 | -0.014225 |
| 5 7 1 6 | 4 2 2 1 | 10 11 | 370 | -0.014225 |
| 5 7 1 6 | 2 2 3 1 | 14 11 | 374 | 0.006711 |
| 5 7 1 6 | 4 2 3 1 | 16 11 | 376 | 0.006711 |
| 5 6 1 7 | 1 2 1 1 | 1 13 | 433 | 0.012861 |
| 5 6 1 7 | 3 2 1 1 | 3 13 | 435 | 0.010247 |
| 5 6 1 7 | 1 2 2 1 | 7 13 | 439 | -0.007956 |
| 5 6 1 7 | 3 2 2 1 | 9 13 | 441 | -0.010302 |
| 5 6 1 7 | 2 2 3 1 | 14 13 | 446 | -0.023357 |
| 5 6 1 7 | 4 2 3 1 | 16 13 | 448 | -0.029672 |
| 6 6 2 7 | 2 2 1 1 | 20 13 | 452 | 0.009005 |
| 7 6 3 7 | 2 2 1 1 | 22 13 | 454 | 0.007841 |
| 1 6 5 7 | 2 1 1 1 | 24 12 | 420 | -0.029672 |
| 1 6 5 7 | 4 1 1 1 | 26 12 | 422 | -0.023357 |
| 1 6 5 7 | 3 1 2 1 | 30 12 | 426 | 0.007841 |
| 1 6 5 7 | 5 1 2 1 | 32 12 | 428 | 0.009005 |
| 1 6 5 7 | 5 2 1 1 | 27 13 | 459 | 0.010247 |
| 1 6 5 7 | 2 2 2 1 | 29 13 | 461 | 0.012861 |
| 2 6 6 7 | 1 2 1 1 | 33 13 | 465 | -0.010302 |
| 3 6 7 7 | 1 2 1 1 | 35 13 | 467 | -0.007956 |
| 6 4 1 2 | 1 1 2 1 | 3 7 | 609 | -0.008289 |
| 1 4 6 2 | 1 1 1 1 | 18 7 | 624 | 0.012827 |
| 1 4 6 2 | 2 1 1 1 | 19 7 | 625 | -0.007564 |
| 1 4 6 2 | 3 1 1 1 | 20 7 | 626 | -0.006465 |
| 1 1 6 3 | 1 1 1 1 | 18 8 | 647 | -0.007712 |
| 6 7 1 5 | 1 2 2 2 | 3 16 | 816 | -0.006968 |
| 6 7 1 5 | 2 2 3 2 | 6 16 | 819 | 0.011509 |
| 5 7 2 5 | 1 2 1 2 | 7 16 | 820 | 0.009826 |
| 5 7 2 5 | 4 2 1 2 | 10 16 | 823 | 0.009780 |
| 2 7 5 5 | 2 2 2 2 | 17 16 | 830 | 0.008499 |
| 1 7 6 5 | 1 2 1 2 | 18 16 | 831 | -0.011039 |
| 1 7 6 5 | 4 2 1 2 | 21 16 | 834 | 0.011819 |
| 6 8 1 6 | 1 1 3 1 | 5 17 | 841 | 0.007202 |
| 6 5 1 7 | 1 2 3 1 | 5 19 | 887 | -0.007089 |
| 6 5 1 7 | 2 2 3 1 | 6 19 | 888 | -0.007644 |
| 6 5 1 7 | 1 3 2 1 | 3 20 | 908 | -0.007911 |
| 6 5 1 7 | 1 3 3 1 | 5 20 | 910 | -0.006259 |
| 5 5 2 7 | 1 2 1 1 | 7 19 | 889 | -0.007760 |
| 5 5 2 7 | 2 2 1 1 | 8 19 | 890 | -0.007754 |
| 5 5 2 7 | 4 2 1 1 | 10 19 | 892 | -0.007628 |
| 2 5 5 7 | 2 2 2 1 | 17 19 | 899 | -0.009089 |
| 1 5 6 7 | 1 1 1 1 | 18 18 | 877 | 0.018997 |
| 1 5 6 7 | 2 1 1 1 | 19 18 | 878 | -0.010229 |
| 1 5 6 7 | 1 2 1 1 | 18 19 | 900 | 0.018394 |
| 1 5 6 7 | 2 2 1 1 | 19 19 | 901 | -0.009189 |
| 1 5 6 7 | 1 4 1 1 | 18 21 | 946 | -0.006073 |
| 1 5 6 7 | 1 6 1 1 | 18 23 | 992 | -0.006738 |
| 1 5 6 7 | 3 6 1 1 | 20 23 | 994 | 0.006431 |
| 7 1 1 2 | 1 2 2 1 | 3 8 | 1161 | -0.008289 |
| 3 1 5 2 | 2 2 2 1 | 17 8 | 1175 | 0.012827 |
| 3 1 5 2 | 2 3 2 1 | 17 9 | 1198 | -0.007712 |
| 4 1 6 2 | 1 2 1 1 | 18 8 | 1176 | -0.007564 |
| 1 1 7 2 | 1 2 1 1 | 19 8 | 1177 | -0.006465 |
| 7 6 1 5 | 1 2 2 2 | 3 16 | 1345 | -0.006968 |
| 7 6 1 5 | 2 2 3 2 | 6 16 | 1348 | 0.011509 |
| 5 6 3 5 | 2 2 1 2 | 9 16 | 1351 | -0.009780 |
| 5 6 3 5 | 5 2 1 2 | 12 16 | 1354 | 0.009826 |
| 3 6 5 5 | 2 2 2 2 | 17 16 | 1359 | -0.011039 |
| 1 6 7 5 | 2 2 1 2 | 20 16 | 1362 | -0.011819 |
| 1 6 7 5 | 5 2 1 2 | 23 16 | 1365 | 0.008499 |
| 7 5 1 6 | 1 1 3 1 | 5 17 | 1370 | 0.007202 |
| 7 5 1 6 | 1 4 3 1 | 5 20 | 1439 | -0.007089 |
| 7 5 1 6 | 2 4 3 1 | 6 20 | 1440 | -0.007644 |
| 7 5 1 6 | 1 5 2 1 | 3 21 | 1460 | 0.007911 |
| 7 5 1 6 | 1 5 3 1 | 5 21 | 1462 | 0.006259 |
| 8 5 2 6 | 1 4 1 1 | 7 20 | 1441 | -0.007754 |
| 5 5 3 6 | 2 4 1 1 | 9 20 | 1443 | 0.007628 |
| 5 5 3 6 | 5 4 1 1 | 12 20 | 1446 | -0.007760 |
| 3 5 5 6 | 2 2 2 1 | 17 18 | 1405 | -0.006738 |
| 3 5 5 6 | 2 3 2 1 | 17 19 | 1428 | 0.018997 |
| 3 5 5 6 | 2 4 2 1 | 17 20 | 1451 | 0.018394 |
| 3 5 5 6 | 2 6 2 1 | 17 22 | 1497 | -0.006073 |
| 4 5 6 6 | 1 3 1 1 | 18 19 | 1429 | -0.010229 |
| 4 5 6 6 | 1 4 1 1 | 18 20 | 1452 | -0.009189 |
| 1 5 7 6 | 1 2 1 1 | 19 18 | 1407 | 0.006431 |
| 1 5 7 6 | 5 4 1 1 | 23 20 | 1457 | -0.009089 |
| 8 5 1 5 | 1 1 2 2 | 2 26 | 1853 | -0.010783 |
| 8 5 1 5 | 1 2 3 2 | 3 27 | 1867 | -0.006246 |
| 8 5 1 5 | 1 6 3 2 | 3 31 | 1919 | 0.007028 |
| 7 5 2 5 | 1 2 1 2 | 4 27 | 1868 | -0.007087 |
| 6 5 3 5 | 1 1 1 2 | 6 26 | 1857 | -0.021475 |
| 6 5 3 5 | 1 2 1 2 | 6 27 | 1870 | -0.008041 |
| 6 5 3 5 | 2 6 1 2 | 7 31 | 1923 | -0.010783 |
| 4 5 5 5 | 1 1 1 2 | 8 26 | 1859 | -0.017565 |
| 4 5 5 5 | 1 2 2 2 | 9 27 | 1873 | -0.022032 |
| 3 5 6 5 | 2 6 1 1 | 11 25 | 1849 | -0.007028 |
| 3 5 6 5 | 2 2 1 2 | 11 27 | 1875 | -0.013353 |
| 3 5 6 5 | 2 6 1 2 | 11 31 | 1927 | -0.017565 |
| 2 5 7 5 | 2 6 1 2 | 13 31 | 1929 | -0.021475 |
| 8 6 1 6 | 1 2 1 1 | 1 33 | 1943 | -0.013353 |
| 8 6 1 6 | 1 2 3 1 | 3 33 | 1945 | -0.022032 |
| 4 6 5 6 | 1 1 1 1 | 8 32 | 1937 | -0.006246 |
| 4 6 5 6 | 1 1 2 1 | 9 32 | 1938 | -0.007087 |
| 3 6 6 6 | 2 1 1 1 | 11 32 | 1940 | 0.008041 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9946
Printed all single excitations greater than 0.197761
Printed all double excitations greater than 0.005968
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 47.4540 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.9280 %
Double Excitation Contribution : 99.0720 %
||T1||/||T2|| : 0.0968
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 12 | | 0.019933 |
| 3 6 | 1 1 | 10 | | -0.019933 |
| 6 3 | 1 1 | 6 | | 0.064321 |
| 7 2 | 1 1 | 4 | | -0.064321 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 1 1 1 1 | 18 7 | 624 | -0.654239 |
| 3 1 5 2 | 2 2 2 1 | 17 8 | 1175 | 0.654239 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9301
Printed all single excitations greater than 0.019266
Printed all double excitations greater than 0.199070
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.267125
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.261955 34.339541
2 1.267044 34.478012
Converged root to diff. 0.000081 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 2 -197.436247875458918
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 34.3395 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8841 %
Double Excitation Contribution : 2.1159 %
||T1||/||T2|| : 6.8016
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 12 | | 0.696099 |
| 3 6 | 1 1 | 10 | | -0.696099 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 4 1 2 3 | 10 3 | 82 | 0.017758 |
| 5 4 1 1 | 6 1 2 3 | 12 3 | 84 | -0.017758 |
| 5 4 1 1 | 4 1 3 3 | 16 3 | 88 | -0.011267 |
| 5 4 1 1 | 6 1 3 3 | 18 3 | 90 | 0.011267 |
| 1 4 5 1 | 1 1 1 3 | 23 3 | 95 | -0.010860 |
| 1 4 5 1 | 3 1 1 3 | 25 3 | 97 | 0.010860 |
| 1 4 5 1 | 2 1 2 3 | 29 3 | 101 | 0.008009 |
| 1 4 5 1 | 4 1 2 3 | 31 3 | 103 | -0.008009 |
| 3 4 7 1 | 2 1 1 3 | 36 3 | 108 | -0.007157 |
| 5 3 1 2 | 2 1 1 1 | 2 4 | 110 | 0.007157 |
| 5 3 1 2 | 4 2 3 1 | 16 5 | 160 | -0.018318 |
| 5 3 1 2 | 6 2 3 1 | 18 5 | 162 | 0.018318 |
| 7 3 3 2 | 2 2 1 1 | 22 5 | 166 | 0.019308 |
| 1 3 5 2 | 2 2 1 1 | 24 5 | 168 | -0.019308 |
| 1 3 5 2 | 2 2 2 1 | 29 5 | 173 | 0.026398 |
| 1 3 5 2 | 4 2 2 1 | 31 5 | 175 | -0.026398 |
| 3 3 7 2 | 1 2 1 1 | 35 5 | 179 | -0.017911 |
| 5 2 1 3 | 1 1 1 1 | 1 6 | 181 | 0.017911 |
| 7 2 3 3 | 2 2 1 1 | 22 7 | 238 | 0.016900 |
| 1 2 5 3 | 2 2 1 1 | 24 7 | 240 | -0.013026 |
| 1 2 5 3 | 1 2 2 1 | 28 7 | 244 | -0.005821 |
| 1 2 5 3 | 3 2 2 1 | 30 7 | 246 | 0.007137 |
| 5 8 1 5 | 6 1 2 1 | 12 8 | 264 | 0.013026 |
| 5 8 1 5 | 2 1 3 1 | 14 8 | 266 | -0.016900 |
| 5 8 1 5 | 6 1 3 1 | 18 8 | 270 | -0.007137 |
| 6 8 2 5 | 2 1 1 1 | 20 8 | 272 | 0.005821 |
| 5 7 1 6 | 2 2 2 1 | 8 11 | 368 | 0.013587 |
| 5 7 1 6 | 4 2 2 1 | 10 11 | 370 | -0.013587 |
| 5 7 1 6 | 2 2 3 1 | 14 11 | 374 | -0.006476 |
| 5 7 1 6 | 4 2 3 1 | 16 11 | 376 | 0.006476 |
| 5 6 1 7 | 1 2 1 1 | 1 13 | 433 | -0.012723 |
| 5 6 1 7 | 3 2 1 1 | 3 13 | 435 | 0.010661 |
| 5 6 1 7 | 1 2 2 1 | 7 13 | 439 | 0.007752 |
| 5 6 1 7 | 3 2 2 1 | 9 13 | 441 | -0.009273 |
| 5 6 1 7 | 6 2 2 1 | 12 13 | 444 | -0.007063 |
| 5 6 1 7 | 2 2 3 1 | 14 13 | 446 | 0.022261 |
| 5 6 1 7 | 4 2 3 1 | 16 13 | 448 | -0.024434 |
| 6 6 2 7 | 1 2 1 1 | 19 13 | 451 | -0.008106 |
| 6 6 2 7 | 2 2 1 1 | 20 13 | 452 | -0.007917 |
| 7 6 3 7 | 2 1 1 1 | 22 12 | 418 | 0.007063 |
| 7 6 3 7 | 2 2 1 1 | 22 13 | 454 | 0.013790 |
| 1 6 5 7 | 2 1 1 1 | 24 12 | 420 | 0.024434 |
| 1 6 5 7 | 4 1 1 1 | 26 12 | 422 | -0.022261 |
| 1 6 5 7 | 2 1 2 1 | 29 12 | 425 | 0.008106 |
| 1 6 5 7 | 3 1 2 1 | 30 12 | 426 | -0.013790 |
| 1 6 5 7 | 5 1 2 1 | 32 12 | 428 | 0.007917 |
| 1 6 5 7 | 5 2 1 1 | 27 13 | 459 | -0.010661 |
| 1 6 5 7 | 2 2 2 1 | 29 13 | 461 | 0.012723 |
| 2 6 6 7 | 1 2 1 1 | 33 13 | 465 | 0.009273 |
| 3 6 7 7 | 1 2 1 1 | 35 13 | 467 | -0.007752 |
| 6 4 1 2 | 1 1 2 1 | 3 7 | 609 | 0.008100 |
| 1 4 6 2 | 1 1 1 1 | 18 7 | 624 | 0.019822 |
| 1 4 6 2 | 2 1 1 1 | 19 7 | 625 | -0.009901 |
| 1 4 6 2 | 3 1 1 1 | 20 7 | 626 | -0.006520 |
| 1 1 6 3 | 1 1 1 1 | 18 8 | 647 | -0.010361 |
| 6 7 1 5 | 2 2 3 2 | 6 16 | 819 | 0.011665 |
| 5 7 2 5 | 1 2 1 2 | 7 16 | 820 | 0.009941 |
| 5 7 2 5 | 2 2 1 2 | 8 16 | 821 | 0.006076 |
| 5 7 2 5 | 4 2 1 2 | 10 16 | 823 | 0.009941 |
| 2 7 5 5 | 2 2 2 2 | 17 16 | 830 | 0.011948 |
| 1 7 6 5 | 1 2 1 2 | 18 16 | 831 | -0.011536 |
| 1 7 6 5 | 4 2 1 2 | 21 16 | 834 | 0.011948 |
| 6 8 1 6 | 1 1 3 1 | 5 17 | 841 | -0.007344 |
| 6 5 1 7 | 1 2 3 1 | 5 19 | 887 | 0.006736 |
| 6 5 1 7 | 2 2 3 1 | 6 19 | 888 | 0.007746 |
| 6 5 1 7 | 1 3 2 1 | 3 20 | 908 | 0.007941 |
| 6 5 1 7 | 1 3 3 1 | 5 20 | 910 | 0.006328 |
| 6 5 1 7 | 1 6 2 1 | 3 23 | 977 | -0.007941 |
| 6 5 1 7 | 1 6 3 1 | 5 23 | 979 | -0.006328 |
| 5 5 2 7 | 2 1 1 1 | 8 18 | 867 | 0.007408 |
| 5 5 2 7 | 1 2 1 1 | 7 19 | 889 | 0.007930 |
| 5 5 2 7 | 2 2 1 1 | 8 19 | 890 | 0.008759 |
| 5 5 2 7 | 4 2 1 1 | 10 19 | 892 | 0.007930 |
| 2 5 5 7 | 2 2 2 1 | 17 19 | 899 | 0.009135 |
| 1 5 6 7 | 1 1 1 1 | 18 18 | 877 | -0.010539 |
| 1 5 6 7 | 1 2 1 1 | 18 19 | 900 | -0.010459 |
| 1 5 6 7 | 4 2 1 1 | 21 19 | 903 | 0.009135 |
| 1 5 6 7 | 1 3 1 1 | 18 20 | 923 | 0.006976 |
| 1 5 6 7 | 3 3 1 1 | 20 20 | 925 | -0.006532 |
| 1 5 6 7 | 1 6 1 1 | 18 23 | 992 | -0.006976 |
| 1 5 6 7 | 3 6 1 1 | 20 23 | 994 | 0.006532 |
| 7 1 1 2 | 1 2 2 1 | 3 8 | 1161 | -0.008100 |
| 3 1 5 2 | 2 2 2 1 | 17 8 | 1175 | -0.019822 |
| 3 1 5 2 | 2 3 2 1 | 17 9 | 1198 | 0.010361 |
| 4 1 6 2 | 1 2 1 1 | 18 8 | 1176 | 0.009901 |
| 1 1 7 2 | 1 2 1 1 | 19 8 | 1177 | 0.006520 |
| 7 6 1 5 | 2 2 3 2 | 6 16 | 1348 | -0.011665 |
| 8 6 2 5 | 1 2 1 2 | 7 16 | 1349 | -0.006076 |
| 5 6 3 5 | 2 2 1 2 | 9 16 | 1351 | 0.009941 |
| 5 6 3 5 | 5 2 1 2 | 12 16 | 1354 | -0.009941 |
| 3 6 5 5 | 2 2 2 2 | 17 16 | 1359 | 0.011536 |
| 1 6 7 5 | 2 2 1 2 | 20 16 | 1362 | 0.011948 |
| 1 6 7 5 | 5 2 1 2 | 23 16 | 1365 | -0.011948 |
| 7 5 1 6 | 1 1 3 1 | 5 17 | 1370 | 0.007344 |
| 7 5 1 6 | 1 2 2 1 | 3 18 | 1391 | 0.007941 |
| 7 5 1 6 | 1 2 3 1 | 5 18 | 1393 | 0.006328 |
| 7 5 1 6 | 1 4 3 1 | 5 20 | 1439 | -0.006736 |
| 7 5 1 6 | 2 4 3 1 | 6 20 | 1440 | -0.007746 |
| 7 5 1 6 | 1 5 2 1 | 3 21 | 1460 | 0.007941 |
| 7 5 1 6 | 1 5 3 1 | 5 21 | 1462 | 0.006328 |
| 8 5 2 6 | 1 3 1 1 | 7 19 | 1418 | -0.007408 |
| 8 5 2 6 | 1 4 1 1 | 7 20 | 1441 | -0.008759 |
| 5 5 3 6 | 2 4 1 1 | 9 20 | 1443 | 0.007930 |
| 5 5 3 6 | 5 4 1 1 | 12 20 | 1446 | -0.007930 |
| 3 5 5 6 | 2 2 2 1 | 17 18 | 1405 | 0.006976 |
| 3 5 5 6 | 2 3 2 1 | 17 19 | 1428 | 0.010539 |
| 3 5 5 6 | 2 4 2 1 | 17 20 | 1451 | 0.010459 |
| 3 5 5 6 | 2 5 2 1 | 17 21 | 1474 | 0.006976 |
| 1 5 7 6 | 1 2 1 1 | 19 18 | 1407 | -0.006532 |
| 1 5 7 6 | 2 4 1 1 | 20 20 | 1454 | 0.009135 |
| 1 5 7 6 | 5 4 1 1 | 23 20 | 1457 | -0.009135 |
| 1 5 7 6 | 1 5 1 1 | 19 21 | 1476 | -0.006532 |
| 8 5 1 5 | 1 1 2 2 | 2 26 | 1853 | 0.010569 |
| 8 5 1 5 | 1 2 3 2 | 3 27 | 1867 | 0.006548 |
| 8 5 1 5 | 1 6 3 2 | 3 31 | 1919 | 0.007063 |
| 7 5 2 5 | 1 2 1 2 | 4 27 | 1868 | 0.006903 |
| 7 5 2 5 | 2 2 1 2 | 5 27 | 1869 | -0.005890 |
| 6 5 3 5 | 1 1 1 2 | 6 26 | 1857 | 0.015392 |
| 6 5 3 5 | 1 2 1 2 | 6 27 | 1870 | 0.008106 |
| 6 5 3 5 | 2 6 1 2 | 7 31 | 1923 | -0.010569 |
| 4 5 5 5 | 1 1 1 2 | 8 26 | 1859 | 0.017565 |
| 4 5 5 5 | 1 2 2 2 | 9 27 | 1873 | 0.021212 |
| 3 5 6 5 | 2 6 1 1 | 11 25 | 1849 | 0.007063 |
| 3 5 6 5 | 2 2 1 2 | 11 27 | 1875 | 0.015339 |
| 3 5 6 5 | 2 6 1 2 | 11 31 | 1927 | -0.017565 |
| 2 5 7 5 | 2 6 1 2 | 13 31 | 1929 | -0.015392 |
| 8 6 1 6 | 1 2 1 1 | 1 33 | 1943 | -0.015339 |
| 8 6 1 6 | 1 2 3 1 | 3 33 | 1945 | -0.021212 |
| 4 6 5 6 | 1 1 1 1 | 8 32 | 1937 | -0.006548 |
| 4 6 5 6 | 1 1 2 1 | 9 32 | 1938 | -0.006903 |
| 3 6 6 6 | 1 1 1 1 | 10 32 | 1939 | 0.005890 |
| 3 6 6 6 | 2 1 1 1 | 11 32 | 1940 | 0.008106 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9939
Printed all single excitations greater than 0.197873
Printed all double excitations greater than 0.005818
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 34.4780 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7957 %
Double Excitation Contribution : 2.2043 %
||T1||/||T2|| : 6.6608
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 12 | | 0.696463 |
| 3 6 | 1 1 | 10 | | 0.696463 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 4 1 2 3 | 10 3 | 82 | -0.017596 |
| 5 4 1 1 | 6 1 2 3 | 12 3 | 84 | -0.017596 |
| 5 4 1 1 | 4 1 3 3 | 16 3 | 88 | 0.011612 |
| 5 4 1 1 | 6 1 3 3 | 18 3 | 90 | 0.011612 |
| 1 4 5 1 | 1 1 1 3 | 23 3 | 95 | 0.010710 |
| 1 4 5 1 | 3 1 1 3 | 25 3 | 97 | 0.010710 |
| 1 4 5 1 | 2 1 2 3 | 29 3 | 101 | -0.008283 |
| 1 4 5 1 | 4 1 2 3 | 31 3 | 103 | -0.008283 |
| 3 4 7 1 | 2 1 1 3 | 36 3 | 108 | 0.007231 |
| 5 3 1 2 | 2 1 1 1 | 2 4 | 110 | 0.007231 |
| 5 3 1 2 | 4 2 3 1 | 16 5 | 160 | 0.018539 |
| 5 3 1 2 | 6 2 3 1 | 18 5 | 162 | 0.018539 |
| 7 3 3 2 | 2 2 1 1 | 22 5 | 166 | -0.019784 |
| 1 3 5 2 | 2 2 1 1 | 24 5 | 168 | -0.019784 |
| 1 3 5 2 | 2 2 2 1 | 29 5 | 173 | -0.026644 |
| 1 3 5 2 | 4 2 2 1 | 31 5 | 175 | -0.026644 |
| 3 3 7 2 | 1 2 1 1 | 35 5 | 179 | 0.018528 |
| 5 2 1 3 | 1 1 1 1 | 1 6 | 181 | 0.018528 |
| 7 2 3 3 | 2 2 1 1 | 22 7 | 238 | -0.017597 |
| 1 2 5 3 | 2 2 1 1 | 24 7 | 240 | -0.013420 |
| 1 2 5 3 | 3 2 2 1 | 30 7 | 246 | 0.007432 |
| 5 8 1 5 | 6 1 2 1 | 12 8 | 264 | -0.013420 |
| 5 8 1 5 | 2 1 3 1 | 14 8 | 266 | -0.017597 |
| 5 8 1 5 | 6 1 3 1 | 18 8 | 270 | 0.007432 |
| 5 7 1 6 | 2 2 2 1 | 8 11 | 368 | -0.014187 |
| 5 7 1 6 | 4 2 2 1 | 10 11 | 370 | -0.014187 |
| 5 7 1 6 | 2 2 3 1 | 14 11 | 374 | 0.006668 |
| 5 7 1 6 | 4 2 3 1 | 16 11 | 376 | 0.006668 |
| 5 6 1 7 | 1 2 1 1 | 1 13 | 433 | 0.012839 |
| 5 6 1 7 | 3 2 1 1 | 3 13 | 435 | 0.010228 |
| 5 6 1 7 | 1 2 2 1 | 7 13 | 439 | -0.007943 |
| 5 6 1 7 | 3 2 2 1 | 9 13 | 441 | -0.010282 |
| 5 6 1 7 | 2 2 3 1 | 14 13 | 446 | -0.023235 |
| 5 6 1 7 | 4 2 3 1 | 16 13 | 448 | -0.029532 |
| 6 6 2 7 | 2 2 1 1 | 20 13 | 452 | 0.008858 |
| 7 6 3 7 | 2 2 1 1 | 22 13 | 454 | 0.007703 |
| 1 6 5 7 | 2 1 1 1 | 24 12 | 420 | -0.029532 |
| 1 6 5 7 | 4 1 1 1 | 26 12 | 422 | -0.023235 |
| 1 6 5 7 | 3 1 2 1 | 30 12 | 426 | 0.007703 |
| 1 6 5 7 | 5 1 2 1 | 32 12 | 428 | 0.008858 |
| 1 6 5 7 | 5 2 1 1 | 27 13 | 459 | 0.010228 |
| 1 6 5 7 | 2 2 2 1 | 29 13 | 461 | 0.012839 |
| 2 6 6 7 | 1 2 1 1 | 33 13 | 465 | -0.010282 |
| 3 6 7 7 | 1 2 1 1 | 35 13 | 467 | -0.007943 |
| 6 4 1 2 | 1 1 2 1 | 3 7 | 609 | -0.008266 |
| 1 4 6 2 | 1 1 1 1 | 18 7 | 624 | 0.012474 |
| 1 4 6 2 | 2 1 1 1 | 19 7 | 625 | -0.007441 |
| 1 4 6 2 | 3 1 1 1 | 20 7 | 626 | -0.006424 |
| 1 1 6 3 | 1 1 1 1 | 18 8 | 647 | -0.007581 |
| 6 7 1 5 | 1 2 2 2 | 3 16 | 816 | -0.006964 |
| 6 7 1 5 | 2 2 3 2 | 6 16 | 819 | 0.011496 |
| 5 7 2 5 | 1 2 1 2 | 7 16 | 820 | 0.009817 |
| 5 7 2 5 | 4 2 1 2 | 10 16 | 823 | 0.009770 |
| 2 7 5 5 | 2 2 2 2 | 17 16 | 830 | 0.008494 |
| 1 7 6 5 | 1 2 1 2 | 18 16 | 831 | -0.010959 |
| 1 7 6 5 | 4 2 1 2 | 21 16 | 834 | 0.011807 |
| 6 8 1 6 | 1 1 3 1 | 5 17 | 841 | 0.007192 |
| 6 5 1 7 | 1 2 3 1 | 5 19 | 887 | -0.007067 |
| 6 5 1 7 | 2 2 3 1 | 6 19 | 888 | -0.007631 |
| 6 5 1 7 | 1 3 2 1 | 3 20 | 908 | -0.007903 |
| 6 5 1 7 | 1 3 3 1 | 5 20 | 910 | -0.006251 |
| 5 5 2 7 | 1 2 1 1 | 7 19 | 889 | -0.007752 |
| 5 5 2 7 | 2 2 1 1 | 8 19 | 890 | -0.007701 |
| 5 5 2 7 | 4 2 1 1 | 10 19 | 892 | -0.007620 |
| 2 5 5 7 | 2 2 2 1 | 17 19 | 899 | -0.009077 |
| 1 5 6 7 | 1 1 1 1 | 18 18 | 877 | 0.018677 |
| 1 5 6 7 | 2 1 1 1 | 19 18 | 878 | -0.010153 |
| 1 5 6 7 | 1 2 1 1 | 18 19 | 900 | 0.018070 |
| 1 5 6 7 | 2 2 1 1 | 19 19 | 901 | -0.009116 |
| 1 5 6 7 | 1 4 1 1 | 18 21 | 946 | -0.006060 |
| 1 5 6 7 | 1 6 1 1 | 18 23 | 992 | -0.006722 |
| 1 5 6 7 | 3 6 1 1 | 20 23 | 994 | 0.006425 |
| 7 1 1 2 | 1 2 2 1 | 3 8 | 1161 | -0.008266 |
| 3 1 5 2 | 2 2 2 1 | 17 8 | 1175 | 0.012474 |
| 3 1 5 2 | 2 3 2 1 | 17 9 | 1198 | -0.007581 |
| 4 1 6 2 | 1 2 1 1 | 18 8 | 1176 | -0.007441 |
| 1 1 7 2 | 1 2 1 1 | 19 8 | 1177 | -0.006424 |
| 7 6 1 5 | 1 2 2 2 | 3 16 | 1345 | -0.006964 |
| 7 6 1 5 | 2 2 3 2 | 6 16 | 1348 | 0.011496 |
| 5 6 3 5 | 2 2 1 2 | 9 16 | 1351 | -0.009770 |
| 5 6 3 5 | 5 2 1 2 | 12 16 | 1354 | 0.009817 |
| 3 6 5 5 | 2 2 2 2 | 17 16 | 1359 | -0.010959 |
| 1 6 7 5 | 2 2 1 2 | 20 16 | 1362 | -0.011807 |
| 1 6 7 5 | 5 2 1 2 | 23 16 | 1365 | 0.008494 |
| 7 5 1 6 | 1 1 3 1 | 5 17 | 1370 | 0.007192 |
| 7 5 1 6 | 1 4 3 1 | 5 20 | 1439 | -0.007067 |
| 7 5 1 6 | 2 4 3 1 | 6 20 | 1440 | -0.007631 |
| 7 5 1 6 | 1 5 2 1 | 3 21 | 1460 | 0.007903 |
| 7 5 1 6 | 1 5 3 1 | 5 21 | 1462 | 0.006251 |
| 8 5 2 6 | 1 4 1 1 | 7 20 | 1441 | -0.007701 |
| 5 5 3 6 | 2 4 1 1 | 9 20 | 1443 | 0.007620 |
| 5 5 3 6 | 5 4 1 1 | 12 20 | 1446 | -0.007752 |
| 3 5 5 6 | 2 2 2 1 | 17 18 | 1405 | -0.006722 |
| 3 5 5 6 | 2 3 2 1 | 17 19 | 1428 | 0.018677 |
| 3 5 5 6 | 2 4 2 1 | 17 20 | 1451 | 0.018070 |
| 3 5 5 6 | 2 6 2 1 | 17 22 | 1497 | -0.006060 |
| 4 5 6 6 | 1 3 1 1 | 18 19 | 1429 | -0.010153 |
| 4 5 6 6 | 1 4 1 1 | 18 20 | 1452 | -0.009116 |
| 1 5 7 6 | 1 2 1 1 | 19 18 | 1407 | 0.006425 |
| 1 5 7 6 | 5 4 1 1 | 23 20 | 1457 | -0.009077 |
| 8 5 1 5 | 1 1 2 2 | 2 26 | 1853 | -0.010748 |
| 8 5 1 5 | 1 2 3 2 | 3 27 | 1867 | -0.006274 |
| 8 5 1 5 | 1 6 3 2 | 3 31 | 1919 | 0.007021 |
| 7 5 2 5 | 1 2 1 2 | 4 27 | 1868 | -0.007044 |
| 7 5 2 5 | 2 2 1 2 | 5 27 | 1869 | 0.005951 |
| 6 5 3 5 | 1 1 1 2 | 6 26 | 1857 | -0.021384 |
| 6 5 3 5 | 1 2 1 2 | 6 27 | 1870 | -0.008032 |
| 6 5 3 5 | 2 6 1 2 | 7 31 | 1923 | -0.010748 |
| 4 5 5 5 | 1 1 1 2 | 8 26 | 1859 | -0.017475 |
| 4 5 5 5 | 1 2 2 2 | 9 27 | 1873 | -0.021957 |
| 3 5 6 5 | 2 6 1 1 | 11 25 | 1849 | -0.007021 |
| 3 5 6 5 | 2 2 1 2 | 11 27 | 1875 | -0.013314 |
| 3 5 6 5 | 2 6 1 2 | 11 31 | 1927 | -0.017475 |
| 2 5 7 5 | 2 6 1 2 | 13 31 | 1929 | -0.021384 |
| 8 6 1 6 | 1 2 1 1 | 1 33 | 1943 | -0.013314 |
| 8 6 1 6 | 1 2 3 1 | 3 33 | 1945 | -0.021957 |
| 4 6 5 6 | 1 1 1 1 | 8 32 | 1937 | -0.006274 |
| 4 6 5 6 | 1 1 2 1 | 9 32 | 1938 | -0.007044 |
| 3 6 6 6 | 1 1 1 1 | 10 32 | 1939 | 0.005951 |
| 3 6 6 6 | 2 1 1 1 | 11 32 | 1940 | 0.008032 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9947
Printed all single excitations greater than 0.197783
Printed all double excitations greater than 0.005939
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.261955
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.261953 34.339490
Converged root to diff. 0.000002 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 1 -197.441338475150587
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 34.3395 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8841 %
Double Excitation Contribution : 2.1159 %
||T1||/||T2|| : 6.8016
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 12 | | 0.696099 |
| 3 6 | 1 1 | 10 | | -0.696099 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 4 1 2 3 | 10 3 | 82 | 0.017758 |
| 5 4 1 1 | 6 1 2 3 | 12 3 | 84 | -0.017758 |
| 5 4 1 1 | 4 1 3 3 | 16 3 | 88 | -0.011267 |
| 5 4 1 1 | 6 1 3 3 | 18 3 | 90 | 0.011267 |
| 1 4 5 1 | 1 1 1 3 | 23 3 | 95 | -0.010860 |
| 1 4 5 1 | 3 1 1 3 | 25 3 | 97 | 0.010860 |
| 1 4 5 1 | 2 1 2 3 | 29 3 | 101 | 0.008009 |
| 1 4 5 1 | 4 1 2 3 | 31 3 | 103 | -0.008009 |
| 3 4 7 1 | 2 1 1 3 | 36 3 | 108 | -0.007157 |
| 5 3 1 2 | 2 1 1 1 | 2 4 | 110 | 0.007157 |
| 5 3 1 2 | 4 2 3 1 | 16 5 | 160 | -0.018318 |
| 5 3 1 2 | 6 2 3 1 | 18 5 | 162 | 0.018318 |
| 7 3 3 2 | 2 2 1 1 | 22 5 | 166 | 0.019308 |
| 1 3 5 2 | 2 2 1 1 | 24 5 | 168 | -0.019308 |
| 1 3 5 2 | 2 2 2 1 | 29 5 | 173 | 0.026398 |
| 1 3 5 2 | 4 2 2 1 | 31 5 | 175 | -0.026398 |
| 3 3 7 2 | 1 2 1 1 | 35 5 | 179 | -0.017911 |
| 5 2 1 3 | 1 1 1 1 | 1 6 | 181 | 0.017911 |
| 7 2 3 3 | 2 2 1 1 | 22 7 | 238 | 0.016900 |
| 1 2 5 3 | 2 2 1 1 | 24 7 | 240 | -0.013026 |
| 1 2 5 3 | 1 2 2 1 | 28 7 | 244 | -0.005821 |
| 1 2 5 3 | 3 2 2 1 | 30 7 | 246 | 0.007137 |
| 5 8 1 5 | 6 1 2 1 | 12 8 | 264 | 0.013026 |
| 5 8 1 5 | 2 1 3 1 | 14 8 | 266 | -0.016900 |
| 5 8 1 5 | 6 1 3 1 | 18 8 | 270 | -0.007137 |
| 6 8 2 5 | 2 1 1 1 | 20 8 | 272 | 0.005821 |
| 5 7 1 6 | 2 2 2 1 | 8 11 | 368 | 0.013587 |
| 5 7 1 6 | 4 2 2 1 | 10 11 | 370 | -0.013587 |
| 5 7 1 6 | 2 2 3 1 | 14 11 | 374 | -0.006476 |
| 5 7 1 6 | 4 2 3 1 | 16 11 | 376 | 0.006476 |
| 5 6 1 7 | 1 2 1 1 | 1 13 | 433 | -0.012723 |
| 5 6 1 7 | 3 2 1 1 | 3 13 | 435 | 0.010661 |
| 5 6 1 7 | 1 2 2 1 | 7 13 | 439 | 0.007752 |
| 5 6 1 7 | 3 2 2 1 | 9 13 | 441 | -0.009273 |
| 5 6 1 7 | 6 2 2 1 | 12 13 | 444 | -0.007063 |
| 5 6 1 7 | 2 2 3 1 | 14 13 | 446 | 0.022261 |
| 5 6 1 7 | 4 2 3 1 | 16 13 | 448 | -0.024434 |
| 6 6 2 7 | 1 2 1 1 | 19 13 | 451 | -0.008106 |
| 6 6 2 7 | 2 2 1 1 | 20 13 | 452 | -0.007917 |
| 7 6 3 7 | 2 1 1 1 | 22 12 | 418 | 0.007063 |
| 7 6 3 7 | 2 2 1 1 | 22 13 | 454 | 0.013790 |
| 1 6 5 7 | 2 1 1 1 | 24 12 | 420 | 0.024434 |
| 1 6 5 7 | 4 1 1 1 | 26 12 | 422 | -0.022261 |
| 1 6 5 7 | 2 1 2 1 | 29 12 | 425 | 0.008106 |
| 1 6 5 7 | 3 1 2 1 | 30 12 | 426 | -0.013790 |
| 1 6 5 7 | 5 1 2 1 | 32 12 | 428 | 0.007917 |
| 1 6 5 7 | 5 2 1 1 | 27 13 | 459 | -0.010661 |
| 1 6 5 7 | 2 2 2 1 | 29 13 | 461 | 0.012723 |
| 2 6 6 7 | 1 2 1 1 | 33 13 | 465 | 0.009273 |
| 3 6 7 7 | 1 2 1 1 | 35 13 | 467 | -0.007752 |
| 6 4 1 2 | 1 1 2 1 | 3 7 | 609 | 0.008100 |
| 1 4 6 2 | 1 1 1 1 | 18 7 | 624 | 0.019822 |
| 1 4 6 2 | 2 1 1 1 | 19 7 | 625 | -0.009901 |
| 1 4 6 2 | 3 1 1 1 | 20 7 | 626 | -0.006520 |
| 1 1 6 3 | 1 1 1 1 | 18 8 | 647 | -0.010361 |
| 6 7 1 5 | 2 2 3 2 | 6 16 | 819 | 0.011665 |
| 5 7 2 5 | 1 2 1 2 | 7 16 | 820 | 0.009941 |
| 5 7 2 5 | 2 2 1 2 | 8 16 | 821 | 0.006076 |
| 5 7 2 5 | 4 2 1 2 | 10 16 | 823 | 0.009941 |
| 2 7 5 5 | 2 2 2 2 | 17 16 | 830 | 0.011948 |
| 1 7 6 5 | 1 2 1 2 | 18 16 | 831 | -0.011536 |
| 1 7 6 5 | 4 2 1 2 | 21 16 | 834 | 0.011948 |
| 6 8 1 6 | 1 1 3 1 | 5 17 | 841 | -0.007344 |
| 6 5 1 7 | 1 2 3 1 | 5 19 | 887 | 0.006736 |
| 6 5 1 7 | 2 2 3 1 | 6 19 | 888 | 0.007746 |
| 6 5 1 7 | 1 3 2 1 | 3 20 | 908 | 0.007941 |
| 6 5 1 7 | 1 3 3 1 | 5 20 | 910 | 0.006328 |
| 6 5 1 7 | 1 6 2 1 | 3 23 | 977 | -0.007941 |
| 6 5 1 7 | 1 6 3 1 | 5 23 | 979 | -0.006328 |
| 5 5 2 7 | 2 1 1 1 | 8 18 | 867 | 0.007408 |
| 5 5 2 7 | 1 2 1 1 | 7 19 | 889 | 0.007930 |
| 5 5 2 7 | 2 2 1 1 | 8 19 | 890 | 0.008759 |
| 5 5 2 7 | 4 2 1 1 | 10 19 | 892 | 0.007930 |
| 2 5 5 7 | 2 2 2 1 | 17 19 | 899 | 0.009135 |
| 1 5 6 7 | 1 1 1 1 | 18 18 | 877 | -0.010539 |
| 1 5 6 7 | 1 2 1 1 | 18 19 | 900 | -0.010459 |
| 1 5 6 7 | 4 2 1 1 | 21 19 | 903 | 0.009135 |
| 1 5 6 7 | 1 3 1 1 | 18 20 | 923 | 0.006976 |
| 1 5 6 7 | 3 3 1 1 | 20 20 | 925 | -0.006532 |
| 1 5 6 7 | 1 6 1 1 | 18 23 | 992 | -0.006976 |
| 1 5 6 7 | 3 6 1 1 | 20 23 | 994 | 0.006532 |
| 7 1 1 2 | 1 2 2 1 | 3 8 | 1161 | -0.008100 |
| 3 1 5 2 | 2 2 2 1 | 17 8 | 1175 | -0.019822 |
| 3 1 5 2 | 2 3 2 1 | 17 9 | 1198 | 0.010361 |
| 4 1 6 2 | 1 2 1 1 | 18 8 | 1176 | 0.009901 |
| 1 1 7 2 | 1 2 1 1 | 19 8 | 1177 | 0.006520 |
| 7 6 1 5 | 2 2 3 2 | 6 16 | 1348 | -0.011665 |
| 8 6 2 5 | 1 2 1 2 | 7 16 | 1349 | -0.006076 |
| 5 6 3 5 | 2 2 1 2 | 9 16 | 1351 | 0.009941 |
| 5 6 3 5 | 5 2 1 2 | 12 16 | 1354 | -0.009941 |
| 3 6 5 5 | 2 2 2 2 | 17 16 | 1359 | 0.011536 |
| 1 6 7 5 | 2 2 1 2 | 20 16 | 1362 | 0.011948 |
| 1 6 7 5 | 5 2 1 2 | 23 16 | 1365 | -0.011948 |
| 7 5 1 6 | 1 1 3 1 | 5 17 | 1370 | 0.007344 |
| 7 5 1 6 | 1 2 2 1 | 3 18 | 1391 | 0.007941 |
| 7 5 1 6 | 1 2 3 1 | 5 18 | 1393 | 0.006328 |
| 7 5 1 6 | 1 4 3 1 | 5 20 | 1439 | -0.006736 |
| 7 5 1 6 | 2 4 3 1 | 6 20 | 1440 | -0.007746 |
| 7 5 1 6 | 1 5 2 1 | 3 21 | 1460 | 0.007941 |
| 7 5 1 6 | 1 5 3 1 | 5 21 | 1462 | 0.006328 |
| 8 5 2 6 | 1 3 1 1 | 7 19 | 1418 | -0.007408 |
| 8 5 2 6 | 1 4 1 1 | 7 20 | 1441 | -0.008759 |
| 5 5 3 6 | 2 4 1 1 | 9 20 | 1443 | 0.007930 |
| 5 5 3 6 | 5 4 1 1 | 12 20 | 1446 | -0.007930 |
| 3 5 5 6 | 2 2 2 1 | 17 18 | 1405 | 0.006976 |
| 3 5 5 6 | 2 3 2 1 | 17 19 | 1428 | 0.010539 |
| 3 5 5 6 | 2 4 2 1 | 17 20 | 1451 | 0.010459 |
| 3 5 5 6 | 2 5 2 1 | 17 21 | 1474 | 0.006976 |
| 1 5 7 6 | 1 2 1 1 | 19 18 | 1407 | -0.006532 |
| 1 5 7 6 | 2 4 1 1 | 20 20 | 1454 | 0.009135 |
| 1 5 7 6 | 5 4 1 1 | 23 20 | 1457 | -0.009135 |
| 1 5 7 6 | 1 5 1 1 | 19 21 | 1476 | -0.006532 |
| 8 5 1 5 | 1 1 2 2 | 2 26 | 1853 | 0.010569 |
| 8 5 1 5 | 1 2 3 2 | 3 27 | 1867 | 0.006548 |
| 8 5 1 5 | 1 6 3 2 | 3 31 | 1919 | 0.007063 |
| 7 5 2 5 | 1 2 1 2 | 4 27 | 1868 | 0.006903 |
| 7 5 2 5 | 2 2 1 2 | 5 27 | 1869 | -0.005890 |
| 6 5 3 5 | 1 1 1 2 | 6 26 | 1857 | 0.015392 |
| 6 5 3 5 | 1 2 1 2 | 6 27 | 1870 | 0.008106 |
| 6 5 3 5 | 2 6 1 2 | 7 31 | 1923 | -0.010569 |
| 4 5 5 5 | 1 1 1 2 | 8 26 | 1859 | 0.017565 |
| 4 5 5 5 | 1 2 2 2 | 9 27 | 1873 | 0.021212 |
| 3 5 6 5 | 2 6 1 1 | 11 25 | 1849 | 0.007063 |
| 3 5 6 5 | 2 2 1 2 | 11 27 | 1875 | 0.015339 |
| 3 5 6 5 | 2 6 1 2 | 11 31 | 1927 | -0.017565 |
| 2 5 7 5 | 2 6 1 2 | 13 31 | 1929 | -0.015392 |
| 8 6 1 6 | 1 2 1 1 | 1 33 | 1943 | -0.015339 |
| 8 6 1 6 | 1 2 3 1 | 3 33 | 1945 | -0.021212 |
| 4 6 5 6 | 1 1 1 1 | 8 32 | 1937 | -0.006548 |
| 4 6 5 6 | 1 1 2 1 | 9 32 | 1938 | -0.006903 |
| 3 6 6 6 | 1 1 1 1 | 10 32 | 1939 | 0.005890 |
| 3 6 6 6 | 2 1 1 1 | 11 32 | 1940 | 0.008106 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9939
Printed all single excitations greater than 0.197873
Printed all double excitations greater than 0.005818
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3975
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= 1.854726
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.2232275424 33.2857146325
2 1.2619548181 34.3395374098
3 1.7489017963 47.5900387253
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -197.480063999372618
@@ 8 2 -197.441336723718507
@@ 8 3 -196.954389745450214
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 33.2857 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3380 %
Double Excitation Contribution (+/-): 0.1733 % / 0.4887 %
||T1||/||T2|| : 12.2496
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 12 | | 0.698216 |
| 3 6 | 1 1 | 10 | | 0.698216 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 4 1 2 3 | 10 3 | (-) 82 | -0.008690 |
| 5 4 1 1 | 6 1 2 3 | 12 3 | (-) 84 | -0.008690 |
| 5 4 1 1 | 4 1 3 3 | 16 3 | (+) 88 | 0.004375 |
| 5 4 1 1 | 4 1 3 3 | 16 3 | (-) 88 | 0.005198 |
| 5 4 1 1 | 6 1 3 3 | 18 3 | (+) 90 | 0.004375 |
| 5 4 1 1 | 6 1 3 3 | 18 3 | (-) 90 | 0.005198 |
| 1 4 5 1 | 1 1 1 3 | 23 3 | (-) 95 | 0.005288 |
| 1 4 5 1 | 3 1 1 3 | 25 3 | (-) 97 | 0.005288 |
| 1 4 5 1 | 2 1 2 3 | 29 3 | (-) 101 | -0.003769 |
| 1 4 5 1 | 4 1 2 3 | 31 3 | (-) 103 | -0.003769 |
| 3 4 7 1 | 2 1 1 3 | 36 3 | (-) 108 | 0.003552 |
| 5 3 1 2 | 2 1 1 1 | 2 4 | (-) 110 | 0.003552 |
| 5 3 1 2 | 4 2 3 1 | 16 5 | (-) 160 | 0.009026 |
| 5 3 1 2 | 6 2 3 1 | 18 5 | (-) 162 | 0.009026 |
| 7 3 3 2 | 2 2 1 1 | 22 5 | (+) 166 | -0.007603 |
| 7 3 3 2 | 2 2 1 1 | 22 5 | (-) 166 | -0.009088 |
| 1 3 5 2 | 2 2 1 1 | 24 5 | (+) 168 | -0.007603 |
| 1 3 5 2 | 2 2 1 1 | 24 5 | (-) 168 | -0.009088 |
| 1 3 5 2 | 2 2 2 1 | 29 5 | (-) 173 | -0.013094 |
| 1 3 5 2 | 4 2 2 1 | 31 5 | (-) 175 | -0.013094 |
| 3 3 7 2 | 1 2 1 1 | 35 5 | (+) 179 | 0.007841 |
| 3 3 7 2 | 1 2 1 1 | 35 5 | (-) 179 | 0.008126 |
| 5 2 1 3 | 1 1 1 1 | 1 6 | (+) 181 | 0.007841 |
| 5 2 1 3 | 1 1 1 1 | 1 6 | (-) 181 | 0.008126 |
| 7 2 3 3 | 2 2 1 1 | 22 7 | (-) 238 | -0.008225 |
| 1 2 5 3 | 2 2 1 1 | 24 7 | (-) 240 | -0.006060 |
| 1 2 5 3 | 1 2 2 1 | 28 7 | (+) 244 | 0.003647 |
| 1 2 5 3 | 3 2 2 1 | 30 7 | (-) 246 | 0.003676 |
| 5 8 1 5 | 6 1 2 1 | 12 8 | (+) 264 | -0.003914 |
| 5 8 1 5 | 6 1 2 1 | 12 8 | (-) 264 | -0.006060 |
| 5 8 1 5 | 2 1 3 1 | 14 8 | (-) 266 | -0.008225 |
| 5 8 1 5 | 6 1 3 1 | 18 8 | (-) 270 | 0.003676 |
| 5 7 1 6 | 2 2 2 1 | 8 11 | (-) 368 | -0.006808 |
| 5 7 1 6 | 4 2 2 1 | 10 11 | (-) 370 | -0.006808 |
| 5 7 1 6 | 2 2 3 1 | 14 11 | (+) 374 | 0.003511 |
| 5 7 1 6 | 4 2 3 1 | 16 11 | (+) 376 | 0.003511 |
| 5 6 1 7 | 1 2 1 1 | 1 13 | (-) 433 | 0.006305 |
| 5 6 1 7 | 3 2 1 1 | 3 13 | (+) 435 | 0.004705 |
| 5 6 1 7 | 3 2 1 1 | 3 13 | (-) 435 | 0.005181 |
| 5 6 1 7 | 1 2 2 1 | 7 13 | (-) 439 | -0.003367 |
| 5 6 1 7 | 3 2 2 1 | 9 13 | (+) 441 | -0.003584 |
| 5 6 1 7 | 3 2 2 1 | 9 13 | (-) 441 | -0.004426 |
| 5 6 1 7 | 2 2 3 1 | 14 13 | (-) 446 | -0.007641 |
| 5 6 1 7 | 4 2 3 1 | 16 13 | (+) 448 | -0.003745 |
| 5 6 1 7 | 4 2 3 1 | 16 13 | (-) 448 | -0.011747 |
| 6 6 2 7 | 2 2 1 1 | 20 13 | (-) 452 | 0.008260 |
| 7 6 3 7 | 2 2 1 1 | 22 13 | (-) 454 | 0.005498 |
| 1 6 5 7 | 2 1 1 1 | 24 12 | (-) 420 | -0.011747 |
| 1 6 5 7 | 4 1 1 1 | 26 12 | (-) 422 | -0.007641 |
| 1 6 5 7 | 3 1 2 1 | 30 12 | (-) 426 | 0.005498 |
| 1 6 5 7 | 5 1 2 1 | 32 12 | (+) 428 | 0.010675 |
| 1 6 5 7 | 5 1 2 1 | 32 12 | (-) 428 | 0.008260 |
| 1 6 5 7 | 5 2 1 1 | 27 13 | (+) 459 | 0.004705 |
| 1 6 5 7 | 5 2 1 1 | 27 13 | (-) 459 | 0.005181 |
| 1 6 5 7 | 2 2 2 1 | 29 13 | (+) 461 | 0.004931 |
| 1 6 5 7 | 2 2 2 1 | 29 13 | (-) 461 | 0.006305 |
| 2 6 6 7 | 1 2 1 1 | 33 13 | (-) 465 | -0.004426 |
| 3 6 7 7 | 1 2 1 1 | 35 13 | (-) 467 | -0.003367 |
| 6 4 1 2 | 1 1 2 1 | 3 7 | (+) 609 | 0.004728 |
| 6 4 1 2 | 1 1 2 1 | 3 7 | (-) 609 | -0.004264 |
| 6 4 1 2 | 1 1 3 1 | 5 7 | (+) 611 | -0.010194 |
| 1 4 6 2 | 1 1 1 1 | 18 7 | (-) 624 | 0.008878 |
| 1 4 6 2 | 2 1 1 1 | 19 7 | (-) 625 | -0.004455 |
| 6 1 1 3 | 1 1 2 1 | 3 8 | (+) 632 | -0.003427 |
| 6 1 1 3 | 1 1 3 1 | 5 8 | (+) 634 | 0.011481 |
| 1 1 6 3 | 1 1 1 1 | 18 8 | (-) 647 | -0.004675 |
| 6 7 1 5 | 2 2 3 2 | 6 16 | (-) 819 | -0.005680 |
| 5 7 2 5 | 1 2 1 2 | 7 16 | (-) 820 | -0.004982 |
| 5 7 2 5 | 3 2 1 2 | 9 16 | (+) 822 | 0.005805 |
| 5 7 2 5 | 4 2 1 2 | 10 16 | (-) 823 | -0.004697 |
| 2 7 5 5 | 2 2 2 2 | 17 16 | (-) 830 | -0.005926 |
| 1 7 6 5 | 1 2 1 2 | 18 16 | (-) 831 | 0.009313 |
| 1 7 6 5 | 2 2 1 2 | 19 16 | (+) 832 | 0.004088 |
| 1 7 6 5 | 4 2 1 2 | 21 16 | (-) 834 | -0.004128 |
| 6 8 1 6 | 1 1 3 1 | 5 17 | (-) 841 | 0.003617 |
| 6 5 1 7 | 2 2 3 1 | 6 19 | (-) 888 | 0.003897 |
| 6 5 1 7 | 1 6 2 1 | 3 23 | (-) 977 | 0.003977 |
| 5 5 2 7 | 2 1 1 1 | 8 18 | (-) 867 | 0.003625 |
| 5 5 2 7 | 1 2 1 1 | 7 19 | (-) 889 | 0.003733 |
| 5 5 2 7 | 2 2 1 1 | 8 19 | (-) 890 | 0.004325 |
| 5 5 2 7 | 4 2 1 1 | 10 19 | (-) 892 | 0.004043 |
| 1 5 6 7 | 1 1 1 1 | 18 18 | (-) 877 | -0.005144 |
| 1 5 6 7 | 1 2 1 1 | 18 19 | (-) 900 | -0.005076 |
| 1 5 6 7 | 4 2 1 1 | 21 19 | (+) 903 | -0.005387 |
| 1 5 6 7 | 4 2 1 1 | 21 19 | (-) 903 | 0.004590 |
| 1 5 6 7 | 1 3 1 1 | 18 20 | (-) 923 | 0.003429 |
| 1 5 6 7 | 3 3 1 1 | 20 20 | (-) 925 | -0.003277 |
| 7 1 1 2 | 1 2 2 1 | 3 8 | (+) 1161 | 0.004728 |
| 7 1 1 2 | 1 2 2 1 | 3 8 | (-) 1161 | -0.004264 |
| 7 1 1 2 | 1 2 3 1 | 5 8 | (+) 1163 | -0.010194 |
| 7 1 1 2 | 1 3 2 1 | 3 9 | (+) 1184 | -0.003427 |
| 7 1 1 2 | 1 3 3 1 | 5 9 | (+) 1186 | 0.011481 |
| 3 1 5 2 | 2 2 2 1 | 17 8 | (-) 1175 | 0.008878 |
| 3 1 5 2 | 2 3 2 1 | 17 9 | (-) 1198 | -0.004675 |
| 4 1 6 2 | 1 2 1 1 | 18 8 | (-) 1176 | -0.004455 |
| 7 6 1 5 | 2 2 3 2 | 6 16 | (-) 1348 | -0.005680 |
| 5 6 3 5 | 1 2 1 2 | 8 16 | (+) 1350 | 0.005805 |
| 5 6 3 5 | 2 2 1 2 | 9 16 | (-) 1351 | 0.004697 |
| 5 6 3 5 | 5 2 1 2 | 12 16 | (-) 1354 | -0.004982 |
| 3 6 5 5 | 2 2 2 2 | 17 16 | (-) 1359 | 0.009313 |
| 4 6 6 5 | 1 2 1 2 | 18 16 | (+) 1360 | 0.004088 |
| 1 6 7 5 | 2 2 1 2 | 20 16 | (-) 1362 | 0.004128 |
| 1 6 7 5 | 5 2 1 2 | 23 16 | (-) 1365 | -0.005926 |
| 7 5 1 6 | 1 1 3 1 | 5 17 | (-) 1370 | 0.003617 |
| 7 5 1 6 | 1 2 2 1 | 3 18 | (-) 1391 | 0.003977 |
| 7 5 1 6 | 2 4 3 1 | 6 20 | (-) 1440 | 0.003897 |
| 8 5 2 6 | 1 3 1 1 | 7 19 | (-) 1418 | 0.003625 |
| 8 5 2 6 | 1 4 1 1 | 7 20 | (-) 1441 | 0.004325 |
| 5 5 3 6 | 2 4 1 1 | 9 20 | (-) 1443 | -0.004043 |
| 5 5 3 6 | 5 4 1 1 | 12 20 | (-) 1446 | 0.003733 |
| 3 5 5 6 | 2 3 2 1 | 17 19 | (-) 1428 | -0.005144 |
| 3 5 5 6 | 2 4 2 1 | 17 20 | (-) 1451 | -0.005076 |
| 3 5 5 6 | 2 5 2 1 | 17 21 | (-) 1474 | -0.003429 |
| 1 5 7 6 | 2 4 1 1 | 20 20 | (-) 1454 | -0.004590 |
| 1 5 7 6 | 1 5 1 1 | 19 21 | (-) 1476 | 0.003277 |
| 4 1 5 1 | 1 5 2 3 | 9 15 | (+) 1717 | 0.003914 |
| 8 2 1 2 | 1 2 1 1 | 1 17 | (+) 1735 | -0.003647 |
| 8 5 1 5 | 1 1 2 2 | 2 26 | (-) 1853 | 0.005551 |
| 8 5 1 5 | 1 6 3 2 | 3 31 | (-) 1919 | -0.003539 |
| 7 5 2 5 | 1 2 1 2 | 4 27 | (-) 1868 | 0.003633 |
| 6 5 3 5 | 1 1 1 2 | 6 26 | (+) 1857 | 0.003745 |
| 6 5 3 5 | 1 1 1 2 | 6 26 | (-) 1857 | 0.008045 |
| 6 5 3 5 | 2 1 1 2 | 7 26 | (+) 1858 | -0.004931 |
| 6 5 3 5 | 1 2 1 2 | 6 27 | (-) 1870 | 0.004047 |
| 6 5 3 5 | 2 5 1 2 | 7 30 | (+) 1910 | 0.003584 |
| 6 5 3 5 | 2 6 1 2 | 7 31 | (-) 1923 | 0.005551 |
| 4 5 5 5 | 1 1 1 2 | 8 26 | (-) 1859 | 0.004922 |
| 4 5 5 5 | 1 2 2 2 | 9 27 | (-) 1873 | 0.011971 |
| 3 5 6 5 | 2 6 1 1 | 11 25 | (-) 1849 | 0.003539 |
| 3 5 6 5 | 2 2 1 2 | 11 27 | (+) 1875 | -0.010675 |
| 3 5 6 5 | 2 2 1 2 | 11 27 | (-) 1875 | 0.007227 |
| 3 5 6 5 | 2 6 1 2 | 11 31 | (-) 1927 | 0.004922 |
| 2 5 7 5 | 2 6 1 2 | 13 31 | (-) 1929 | 0.008045 |
| 8 6 1 6 | 1 2 1 1 | 1 33 | (-) 1943 | 0.007227 |
| 8 6 1 6 | 1 2 3 1 | 3 33 | (-) 1945 | 0.011971 |
| 4 6 5 6 | 1 1 2 1 | 9 32 | (-) 1938 | 0.003633 |
| 3 6 6 6 | 2 1 1 1 | 11 32 | (-) 1940 | -0.004047 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9902
Printed all single excitations greater than 0.199337
Printed all double excitations greater than 0.003255
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 34.3395 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2068 %
Double Excitation Contribution (+/-): 0.2200 % / 0.5731 %
||T1||/||T2|| : 11.1837
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 12 | | -0.700600 |
| 3 6 | 1 1 | 10 | | 0.700600 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 4 1 2 3 | 10 3 | (-) 82 | -0.008798 |
| 5 4 1 1 | 6 1 2 3 | 12 3 | (-) 84 | 0.008798 |
| 5 4 1 1 | 4 1 3 3 | 16 3 | (+) 88 | 0.004803 |
| 5 4 1 1 | 4 1 3 3 | 16 3 | (-) 88 | 0.005680 |
| 5 4 1 1 | 6 1 3 3 | 18 3 | (+) 90 | -0.004803 |
| 5 4 1 1 | 6 1 3 3 | 18 3 | (-) 90 | -0.005680 |
| 1 4 5 1 | 1 1 1 3 | 23 3 | (-) 95 | 0.005337 |
| 1 4 5 1 | 3 1 1 3 | 25 3 | (-) 97 | -0.005337 |
| 1 4 5 1 | 2 1 2 3 | 29 3 | (-) 101 | -0.004094 |
| 1 4 5 1 | 4 1 2 3 | 31 3 | (-) 103 | 0.004094 |
| 3 4 7 1 | 2 1 1 3 | 36 3 | (-) 108 | 0.003649 |
| 5 3 1 2 | 2 1 1 1 | 2 4 | (-) 110 | -0.003649 |
| 5 3 1 2 | 4 2 3 1 | 16 5 | (-) 160 | 0.009420 |
| 5 3 1 2 | 6 2 3 1 | 18 5 | (-) 162 | -0.009420 |
| 7 3 3 2 | 2 2 1 1 | 22 5 | (+) 166 | -0.007963 |
| 7 3 3 2 | 2 2 1 1 | 22 5 | (-) 166 | -0.009787 |
| 1 3 5 2 | 2 2 1 1 | 24 5 | (+) 168 | 0.007963 |
| 1 3 5 2 | 2 2 1 1 | 24 5 | (-) 168 | 0.009787 |
| 1 3 5 2 | 2 2 2 1 | 29 5 | (-) 173 | -0.013484 |
| 1 3 5 2 | 4 2 2 1 | 31 5 | (-) 175 | 0.013484 |
| 3 3 7 2 | 1 2 1 1 | 35 5 | (+) 179 | 0.008481 |
| 3 3 7 2 | 1 2 1 1 | 35 5 | (-) 179 | 0.008894 |
| 5 2 1 3 | 1 1 1 1 | 1 6 | (+) 181 | -0.008481 |
| 5 2 1 3 | 1 1 1 1 | 1 6 | (-) 181 | -0.008894 |
| 7 2 3 3 | 2 2 1 1 | 22 7 | (-) 238 | -0.008689 |
| 1 2 5 3 | 2 2 1 1 | 24 7 | (-) 240 | 0.006363 |
| 1 2 5 3 | 1 2 2 1 | 28 7 | (+) 244 | 0.003598 |
| 1 2 5 3 | 3 2 2 1 | 30 7 | (-) 246 | -0.003950 |
| 5 8 1 5 | 6 1 2 1 | 12 8 | (+) 264 | -0.004163 |
| 5 8 1 5 | 6 1 2 1 | 12 8 | (-) 264 | -0.006363 |
| 5 8 1 5 | 2 1 3 1 | 14 8 | (-) 266 | 0.008689 |
| 5 8 1 5 | 6 1 3 1 | 18 8 | (-) 270 | 0.003950 |
| 5 7 1 6 | 2 2 2 1 | 8 11 | (-) 368 | -0.007210 |
| 5 7 1 6 | 4 2 2 1 | 10 11 | (-) 370 | 0.007210 |
| 5 7 1 6 | 2 2 3 1 | 14 11 | (+) 374 | 0.003845 |
| 5 7 1 6 | 4 2 3 1 | 16 11 | (+) 376 | -0.003845 |
| 5 6 1 7 | 1 2 1 1 | 1 13 | (-) 433 | 0.006479 |
| 5 6 1 7 | 3 2 1 1 | 3 13 | (+) 435 | -0.005133 |
| 5 6 1 7 | 3 2 1 1 | 3 13 | (-) 435 | -0.005075 |
| 5 6 1 7 | 1 2 2 1 | 7 13 | (-) 439 | -0.003639 |
| 5 6 1 7 | 3 2 2 1 | 9 13 | (+) 441 | 0.004373 |
| 5 6 1 7 | 3 2 2 1 | 9 13 | (-) 441 | 0.005107 |
| 5 6 1 7 | 6 2 2 1 | 12 13 | (-) 444 | -0.003579 |
| 5 6 1 7 | 2 2 3 1 | 14 13 | (-) 446 | -0.008247 |
| 5 6 1 7 | 4 2 3 1 | 16 13 | (+) 448 | 0.004663 |
| 5 6 1 7 | 4 2 3 1 | 16 13 | (-) 448 | 0.014558 |
| 6 6 2 7 | 1 2 1 1 | 19 13 | (-) 451 | -0.004087 |
| 6 6 2 7 | 2 2 1 1 | 20 13 | (-) 452 | 0.009185 |
| 7 6 3 7 | 2 1 1 1 | 22 12 | (-) 418 | 0.003579 |
| 1 6 5 7 | 2 1 1 1 | 24 12 | (-) 420 | -0.014558 |
| 1 6 5 7 | 4 1 1 1 | 26 12 | (-) 422 | 0.008247 |
| 1 6 5 7 | 2 1 2 1 | 29 12 | (-) 425 | 0.004087 |
| 1 6 5 7 | 5 1 2 1 | 32 12 | (+) 428 | -0.011816 |
| 1 6 5 7 | 5 1 2 1 | 32 12 | (-) 428 | -0.009185 |
| 1 6 5 7 | 5 2 1 1 | 27 13 | (+) 459 | 0.005133 |
| 1 6 5 7 | 5 2 1 1 | 27 13 | (-) 459 | 0.005075 |
| 1 6 5 7 | 2 2 2 1 | 29 13 | (+) 461 | -0.005106 |
| 1 6 5 7 | 2 2 2 1 | 29 13 | (-) 461 | -0.006479 |
| 2 6 6 7 | 1 2 1 1 | 33 13 | (-) 465 | -0.005107 |
| 3 6 7 7 | 1 2 1 1 | 35 13 | (-) 467 | 0.003639 |
| 6 4 1 2 | 1 1 2 1 | 3 7 | (+) 609 | 0.004640 |
| 6 4 1 2 | 1 1 2 1 | 3 7 | (-) 609 | -0.004310 |
| 6 4 1 2 | 1 1 3 1 | 5 7 | (+) 611 | -0.010575 |
| 1 4 6 2 | 1 1 1 1 | 18 7 | (-) 624 | -0.007406 |
| 1 4 6 2 | 2 1 1 1 | 19 7 | (-) 625 | 0.004152 |
| 6 1 1 3 | 1 1 3 1 | 5 8 | (+) 634 | 0.011735 |
| 1 1 6 3 | 1 1 1 1 | 18 8 | (-) 647 | 0.004135 |
| 6 7 1 5 | 1 2 2 2 | 3 16 | (-) 816 | -0.003580 |
| 6 7 1 5 | 2 2 3 2 | 6 16 | (-) 819 | 0.005901 |
| 5 7 2 5 | 1 2 1 2 | 7 16 | (-) 820 | 0.004946 |
| 5 7 2 5 | 3 2 1 2 | 9 16 | (+) 822 | -0.005959 |
| 5 7 2 5 | 4 2 1 2 | 10 16 | (-) 823 | 0.004946 |
| 2 7 5 5 | 2 2 2 2 | 17 16 | (-) 830 | 0.004328 |
| 1 7 6 5 | 1 2 1 2 | 18 16 | (-) 831 | -0.010241 |
| 1 7 6 5 | 2 2 1 2 | 19 16 | (+) 832 | -0.004306 |
| 1 7 6 5 | 4 2 1 2 | 21 16 | (-) 834 | 0.004328 |
| 6 8 1 6 | 1 1 3 1 | 5 17 | (-) 841 | 0.003669 |
| 6 5 1 7 | 2 2 3 1 | 6 19 | (-) 888 | 0.003976 |
| 5 5 2 7 | 1 2 1 1 | 7 19 | (-) 889 | 0.003882 |
| 5 5 2 7 | 2 2 1 1 | 8 19 | (-) 890 | 0.004191 |
| 5 5 2 7 | 4 2 1 1 | 10 19 | (-) 892 | 0.003882 |
| 1 5 6 7 | 1 1 1 1 | 18 18 | (+) 877 | 0.010449 |
| 1 5 6 7 | 1 1 1 1 | 18 18 | (-) 877 | -0.009935 |
| 1 5 6 7 | 2 1 1 1 | 19 18 | (+) 878 | -0.005318 |
| 1 5 6 7 | 2 1 1 1 | 19 18 | (-) 878 | 0.005084 |
| 1 5 6 7 | 1 2 1 1 | 18 19 | (+) 900 | 0.011760 |
| 1 5 6 7 | 1 2 1 1 | 18 19 | (-) 900 | -0.010074 |
| 1 5 6 7 | 2 2 1 1 | 19 19 | (+) 901 | -0.005803 |
| 1 5 6 7 | 2 2 1 1 | 19 19 | (-) 901 | 0.004879 |
| 7 1 1 2 | 1 2 2 1 | 3 8 | (+) 1161 | -0.004640 |
| 7 1 1 2 | 1 2 2 1 | 3 8 | (-) 1161 | 0.004310 |
| 7 1 1 2 | 1 2 3 1 | 5 8 | (+) 1163 | 0.010575 |
| 7 1 1 2 | 1 3 3 1 | 5 9 | (+) 1186 | -0.011735 |
| 3 1 5 2 | 2 2 2 1 | 17 8 | (-) 1175 | 0.007406 |
| 3 1 5 2 | 2 3 2 1 | 17 9 | (-) 1198 | -0.004135 |
| 4 1 6 2 | 1 2 1 1 | 18 8 | (-) 1176 | -0.004152 |
| 7 6 1 5 | 1 2 2 2 | 3 16 | (-) 1345 | 0.003580 |
| 7 6 1 5 | 2 2 3 2 | 6 16 | (-) 1348 | -0.005901 |
| 5 6 3 5 | 1 2 1 2 | 8 16 | (+) 1350 | 0.005959 |
| 5 6 3 5 | 2 2 1 2 | 9 16 | (-) 1351 | 0.004946 |
| 5 6 3 5 | 5 2 1 2 | 12 16 | (-) 1354 | -0.004946 |
| 3 6 5 5 | 2 2 2 2 | 17 16 | (-) 1359 | 0.010241 |
| 4 6 6 5 | 1 2 1 2 | 18 16 | (+) 1360 | 0.004306 |
| 1 6 7 5 | 2 2 1 2 | 20 16 | (-) 1362 | 0.004328 |
| 1 6 7 5 | 5 2 1 2 | 23 16 | (-) 1365 | -0.004328 |
| 7 5 1 6 | 1 1 3 1 | 5 17 | (-) 1370 | -0.003669 |
| 7 5 1 6 | 2 4 3 1 | 6 20 | (-) 1440 | -0.003976 |
| 8 5 2 6 | 1 4 1 1 | 7 20 | (-) 1441 | -0.004191 |
| 5 5 3 6 | 2 4 1 1 | 9 20 | (-) 1443 | 0.003882 |
| 5 5 3 6 | 5 4 1 1 | 12 20 | (-) 1446 | -0.003882 |
| 3 5 5 6 | 2 3 2 1 | 17 19 | (-) 1428 | 0.009935 |
| 3 5 5 6 | 2 4 2 1 | 17 20 | (-) 1451 | 0.010074 |
| 4 5 6 6 | 1 3 1 1 | 18 19 | (-) 1429 | -0.005084 |
| 4 5 6 6 | 1 4 1 1 | 18 20 | (-) 1452 | -0.004879 |
| 4 1 5 1 | 1 5 2 3 | 9 15 | (+) 1717 | -0.004163 |
| 8 2 1 2 | 1 2 1 1 | 1 17 | (+) 1735 | 0.003598 |
| 8 5 1 5 | 1 1 2 2 | 2 26 | (-) 1853 | 0.005652 |
| 8 5 1 5 | 1 6 3 2 | 3 31 | (-) 1919 | 0.003579 |
| 7 5 2 5 | 1 2 1 2 | 4 27 | (-) 1868 | 0.003678 |
| 6 5 3 5 | 1 1 1 2 | 6 26 | (+) 1857 | 0.004663 |
| 6 5 3 5 | 1 1 1 2 | 6 26 | (-) 1857 | 0.011072 |
| 6 5 3 5 | 2 1 1 2 | 7 26 | (+) 1858 | -0.005106 |
| 6 5 3 5 | 1 2 1 2 | 6 27 | (-) 1870 | 0.004087 |
| 6 5 3 5 | 2 5 1 2 | 7 30 | (+) 1910 | 0.004373 |
| 6 5 3 5 | 2 6 1 2 | 7 31 | (-) 1923 | -0.005652 |
| 4 5 5 5 | 1 1 1 2 | 8 26 | (-) 1859 | 0.004761 |
| 4 5 5 5 | 1 2 2 2 | 9 27 | (-) 1873 | 0.012569 |
| 3 5 6 5 | 2 6 1 1 | 11 25 | (-) 1849 | 0.003579 |
| 3 5 6 5 | 2 2 1 2 | 11 27 | (+) 1875 | -0.011816 |
| 3 5 6 5 | 2 2 1 2 | 11 27 | (-) 1875 | 0.006248 |
| 3 5 6 5 | 2 6 1 2 | 11 31 | (-) 1927 | -0.004761 |
| 2 5 7 5 | 2 6 1 2 | 13 31 | (-) 1929 | -0.011072 |
| 8 6 1 6 | 1 2 1 1 | 1 33 | (-) 1943 | -0.006248 |
| 8 6 1 6 | 1 2 3 1 | 3 33 | (-) 1945 | -0.012569 |
| 4 6 5 6 | 1 1 2 1 | 9 32 | (-) 1938 | -0.003678 |
| 3 6 6 6 | 2 1 1 1 | 11 32 | (-) 1940 | 0.004087 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9941
Printed all single excitations greater than 0.199205
Printed all double excitations greater than 0.003562
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 47.5900 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 4.7069 %
Double Excitation Contribution (+/-): 0.3386 % / 94.9545 %
||T1||/||T2|| : 0.2222
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 | | 0.149715 |
| 7 2 | 1 1 | 4 | | 0.149715 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 1 1 1 1 | 18 7 | (-) 624 | -0.640539 |
| 3 1 5 2 | 2 2 2 1 | 17 8 | (-) 1175 | -0.640539 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9303
Printed all single excitations greater than 0.043391
Printed all double excitations greater than 0.195236
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= 1.748902
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.223209 33.285203
2 1.261933 34.338933
3 1.750888 47.644078
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= 1.750888
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.223210 33.285239
2 1.261934 34.338976
3 1.750853 47.643129
Converged root to diff. 0.000035 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 3 -196.952438731271968
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 33.2852 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3394 %
Double Excitation Contribution (+/-): 0.1729 % / 0.4877 %
||T1||/||T2|| : 12.2632
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 12 | | 0.698228 |
| 3 6 | 1 1 | 10 | | 0.698228 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 4 1 2 3 | 10 3 | (-) 82 | -0.008682 |
| 5 4 1 1 | 6 1 2 3 | 12 3 | (-) 84 | -0.008682 |
| 5 4 1 1 | 4 1 3 3 | 16 3 | (+) 88 | 0.004368 |
| 5 4 1 1 | 4 1 3 3 | 16 3 | (-) 88 | 0.005189 |
| 5 4 1 1 | 6 1 3 3 | 18 3 | (+) 90 | 0.004368 |
| 5 4 1 1 | 6 1 3 3 | 18 3 | (-) 90 | 0.005189 |
| 1 4 5 1 | 1 1 1 3 | 23 3 | (-) 95 | 0.005286 |
| 1 4 5 1 | 3 1 1 3 | 25 3 | (-) 97 | 0.005286 |
| 1 4 5 1 | 2 1 2 3 | 29 3 | (-) 101 | -0.003767 |
| 1 4 5 1 | 4 1 2 3 | 31 3 | (-) 103 | -0.003767 |
| 3 4 7 1 | 2 1 1 3 | 36 3 | (-) 108 | 0.003552 |
| 5 3 1 2 | 2 1 1 1 | 2 4 | (-) 110 | 0.003552 |
| 5 3 1 2 | 4 2 3 1 | 16 5 | (-) 160 | 0.009011 |
| 5 3 1 2 | 6 2 3 1 | 18 5 | (-) 162 | 0.009011 |
| 7 3 3 2 | 2 2 1 1 | 22 5 | (+) 166 | -0.007586 |
| 7 3 3 2 | 2 2 1 1 | 22 5 | (-) 166 | -0.009070 |
| 1 3 5 2 | 2 2 1 1 | 24 5 | (+) 168 | -0.007586 |
| 1 3 5 2 | 2 2 1 1 | 24 5 | (-) 168 | -0.009070 |
| 1 3 5 2 | 2 2 2 1 | 29 5 | (-) 173 | -0.013083 |
| 1 3 5 2 | 4 2 2 1 | 31 5 | (-) 175 | -0.013083 |
| 3 3 7 2 | 1 2 1 1 | 35 5 | (+) 179 | 0.007830 |
| 3 3 7 2 | 1 2 1 1 | 35 5 | (-) 179 | 0.008115 |
| 5 2 1 3 | 1 1 1 1 | 1 6 | (+) 181 | 0.007830 |
| 5 2 1 3 | 1 1 1 1 | 1 6 | (-) 181 | 0.008115 |
| 7 2 3 3 | 2 2 1 1 | 22 7 | (-) 238 | -0.008220 |
| 1 2 5 3 | 2 2 1 1 | 24 7 | (-) 240 | -0.006055 |
| 1 2 5 3 | 1 2 2 1 | 28 7 | (+) 244 | 0.003642 |
| 1 2 5 3 | 3 2 2 1 | 30 7 | (-) 246 | 0.003670 |
| 5 8 1 5 | 6 1 2 1 | 12 8 | (+) 264 | -0.003904 |
| 5 8 1 5 | 6 1 2 1 | 12 8 | (-) 264 | -0.006055 |
| 5 8 1 5 | 2 1 3 1 | 14 8 | (-) 266 | -0.008220 |
| 5 8 1 5 | 6 1 3 1 | 18 8 | (-) 270 | 0.003670 |
| 5 7 1 6 | 2 2 2 1 | 8 11 | (-) 368 | -0.006802 |
| 5 7 1 6 | 4 2 2 1 | 10 11 | (-) 370 | -0.006802 |
| 5 7 1 6 | 2 2 3 1 | 14 11 | (+) 374 | 0.003505 |
| 5 7 1 6 | 4 2 3 1 | 16 11 | (+) 376 | 0.003505 |
| 5 6 1 7 | 1 2 1 1 | 1 13 | (-) 433 | 0.006301 |
| 5 6 1 7 | 3 2 1 1 | 3 13 | (+) 435 | 0.004701 |
| 5 6 1 7 | 3 2 1 1 | 3 13 | (-) 435 | 0.005177 |
| 5 6 1 7 | 1 2 2 1 | 7 13 | (-) 439 | -0.003363 |
| 5 6 1 7 | 3 2 2 1 | 9 13 | (+) 441 | -0.003579 |
| 5 6 1 7 | 3 2 2 1 | 9 13 | (-) 441 | -0.004422 |
| 5 6 1 7 | 2 2 3 1 | 14 13 | (-) 446 | -0.007630 |
| 5 6 1 7 | 4 2 3 1 | 16 13 | (+) 448 | -0.003739 |
| 5 6 1 7 | 4 2 3 1 | 16 13 | (-) 448 | -0.011732 |
| 6 6 2 7 | 2 2 1 1 | 20 13 | (-) 452 | 0.008242 |
| 7 6 3 7 | 2 2 1 1 | 22 13 | (-) 454 | 0.005483 |
| 1 6 5 7 | 2 1 1 1 | 24 12 | (-) 420 | -0.011732 |
| 1 6 5 7 | 4 1 1 1 | 26 12 | (-) 422 | -0.007630 |
| 1 6 5 7 | 3 1 2 1 | 30 12 | (-) 426 | 0.005483 |
| 1 6 5 7 | 5 1 2 1 | 32 12 | (+) 428 | 0.010655 |
| 1 6 5 7 | 5 1 2 1 | 32 12 | (-) 428 | 0.008242 |
| 1 6 5 7 | 5 2 1 1 | 27 13 | (+) 459 | 0.004701 |
| 1 6 5 7 | 5 2 1 1 | 27 13 | (-) 459 | 0.005177 |
| 1 6 5 7 | 2 2 2 1 | 29 13 | (+) 461 | 0.004928 |
| 1 6 5 7 | 2 2 2 1 | 29 13 | (-) 461 | 0.006301 |
| 2 6 6 7 | 1 2 1 1 | 33 13 | (-) 465 | -0.004422 |
| 3 6 7 7 | 1 2 1 1 | 35 13 | (-) 467 | -0.003363 |
| 6 4 1 2 | 1 1 2 1 | 3 7 | (+) 609 | 0.004723 |
| 6 4 1 2 | 1 1 2 1 | 3 7 | (-) 609 | -0.004261 |
| 6 4 1 2 | 1 1 3 1 | 5 7 | (+) 611 | -0.010178 |
| 1 4 6 2 | 1 1 1 1 | 18 7 | (-) 624 | 0.008843 |
| 1 4 6 2 | 2 1 1 1 | 19 7 | (-) 625 | -0.004446 |
| 6 1 1 3 | 1 1 2 1 | 3 8 | (+) 632 | -0.003425 |
| 6 1 1 3 | 1 1 3 1 | 5 8 | (+) 634 | 0.011469 |
| 1 1 6 3 | 1 1 1 1 | 18 8 | (-) 647 | -0.004666 |
| 6 7 1 5 | 2 2 3 2 | 6 16 | (-) 819 | -0.005679 |
| 5 7 2 5 | 1 2 1 2 | 7 16 | (-) 820 | -0.004980 |
| 5 7 2 5 | 3 2 1 2 | 9 16 | (+) 822 | 0.005799 |
| 5 7 2 5 | 4 2 1 2 | 10 16 | (-) 823 | -0.004695 |
| 2 7 5 5 | 2 2 2 2 | 17 16 | (-) 830 | -0.005925 |
| 1 7 6 5 | 1 2 1 2 | 18 16 | (-) 831 | 0.009298 |
| 1 7 6 5 | 2 2 1 2 | 19 16 | (+) 832 | 0.004082 |
| 1 7 6 5 | 4 2 1 2 | 21 16 | (-) 834 | -0.004127 |
| 6 8 1 6 | 1 1 3 1 | 5 17 | (-) 841 | 0.003616 |
| 6 5 1 7 | 2 2 3 1 | 6 19 | (-) 888 | 0.003895 |
| 6 5 1 7 | 1 6 2 1 | 3 23 | (-) 977 | 0.003976 |
| 5 5 2 7 | 2 1 1 1 | 8 18 | (-) 867 | 0.003620 |
| 5 5 2 7 | 1 2 1 1 | 7 19 | (-) 889 | 0.003731 |
| 5 5 2 7 | 2 2 1 1 | 8 19 | (-) 890 | 0.004320 |
| 5 5 2 7 | 4 2 1 1 | 10 19 | (-) 892 | 0.004041 |
| 1 5 6 7 | 1 1 1 1 | 18 18 | (-) 877 | -0.005137 |
| 1 5 6 7 | 1 2 1 1 | 18 19 | (-) 900 | -0.005067 |
| 1 5 6 7 | 4 2 1 1 | 21 19 | (+) 903 | -0.005385 |
| 1 5 6 7 | 4 2 1 1 | 21 19 | (-) 903 | 0.004588 |
| 1 5 6 7 | 1 3 1 1 | 18 20 | (-) 923 | 0.003427 |
| 1 5 6 7 | 3 3 1 1 | 20 20 | (-) 925 | -0.003276 |
| 7 1 1 2 | 1 2 2 1 | 3 8 | (+) 1161 | 0.004723 |
| 7 1 1 2 | 1 2 2 1 | 3 8 | (-) 1161 | -0.004261 |
| 7 1 1 2 | 1 2 3 1 | 5 8 | (+) 1163 | -0.010178 |
| 7 1 1 2 | 1 3 2 1 | 3 9 | (+) 1184 | -0.003425 |
| 7 1 1 2 | 1 3 3 1 | 5 9 | (+) 1186 | 0.011469 |
| 3 1 5 2 | 2 2 2 1 | 17 8 | (-) 1175 | 0.008843 |
| 3 1 5 2 | 2 3 2 1 | 17 9 | (-) 1198 | -0.004666 |
| 4 1 6 2 | 1 2 1 1 | 18 8 | (-) 1176 | -0.004446 |
| 7 6 1 5 | 2 2 3 2 | 6 16 | (-) 1348 | -0.005679 |
| 5 6 3 5 | 1 2 1 2 | 8 16 | (+) 1350 | 0.005799 |
| 5 6 3 5 | 2 2 1 2 | 9 16 | (-) 1351 | 0.004695 |
| 5 6 3 5 | 5 2 1 2 | 12 16 | (-) 1354 | -0.004980 |
| 3 6 5 5 | 2 2 2 2 | 17 16 | (-) 1359 | 0.009298 |
| 4 6 6 5 | 1 2 1 2 | 18 16 | (+) 1360 | 0.004082 |
| 1 6 7 5 | 2 2 1 2 | 20 16 | (-) 1362 | 0.004127 |
| 1 6 7 5 | 5 2 1 2 | 23 16 | (-) 1365 | -0.005925 |
| 7 5 1 6 | 1 1 3 1 | 5 17 | (-) 1370 | 0.003616 |
| 7 5 1 6 | 1 2 2 1 | 3 18 | (-) 1391 | 0.003976 |
| 7 5 1 6 | 2 4 3 1 | 6 20 | (-) 1440 | 0.003895 |
| 8 5 2 6 | 1 3 1 1 | 7 19 | (-) 1418 | 0.003620 |
| 8 5 2 6 | 1 4 1 1 | 7 20 | (-) 1441 | 0.004320 |
| 5 5 3 6 | 2 4 1 1 | 9 20 | (-) 1443 | -0.004041 |
| 5 5 3 6 | 5 4 1 1 | 12 20 | (-) 1446 | 0.003731 |
| 3 5 5 6 | 2 3 2 1 | 17 19 | (-) 1428 | -0.005137 |
| 3 5 5 6 | 2 4 2 1 | 17 20 | (-) 1451 | -0.005067 |
| 3 5 5 6 | 2 5 2 1 | 17 21 | (-) 1474 | -0.003427 |
| 1 5 7 6 | 2 4 1 1 | 20 20 | (-) 1454 | -0.004588 |
| 1 5 7 6 | 1 5 1 1 | 19 21 | (-) 1476 | 0.003276 |
| 4 1 5 1 | 1 5 2 3 | 9 15 | (+) 1717 | 0.003904 |
| 8 2 1 2 | 1 2 1 1 | 1 17 | (+) 1735 | -0.003642 |
| 8 5 1 5 | 1 1 2 2 | 2 26 | (-) 1853 | 0.005547 |
| 8 5 1 5 | 1 6 3 2 | 3 31 | (-) 1919 | -0.003538 |
| 7 5 2 5 | 1 2 1 2 | 4 27 | (-) 1868 | 0.003628 |
| 6 5 3 5 | 1 1 1 2 | 6 26 | (+) 1857 | 0.003739 |
| 6 5 3 5 | 1 1 1 2 | 6 26 | (-) 1857 | 0.008036 |
| 6 5 3 5 | 2 1 1 2 | 7 26 | (+) 1858 | -0.004928 |
| 6 5 3 5 | 1 2 1 2 | 6 27 | (-) 1870 | 0.004046 |
| 6 5 3 5 | 2 5 1 2 | 7 30 | (+) 1910 | 0.003579 |
| 6 5 3 5 | 2 6 1 2 | 7 31 | (-) 1923 | 0.005547 |
| 4 5 5 5 | 1 1 1 2 | 8 26 | (-) 1859 | 0.004913 |
| 4 5 5 5 | 1 2 2 2 | 9 27 | (-) 1873 | 0.011961 |
| 3 5 6 5 | 2 6 1 1 | 11 25 | (-) 1849 | 0.003538 |
| 3 5 6 5 | 2 2 1 2 | 11 27 | (+) 1875 | -0.010655 |
| 3 5 6 5 | 2 2 1 2 | 11 27 | (-) 1875 | 0.007222 |
| 3 5 6 5 | 2 6 1 2 | 11 31 | (-) 1927 | 0.004913 |
| 2 5 7 5 | 2 6 1 2 | 13 31 | (-) 1929 | 0.008036 |
| 8 6 1 6 | 1 2 1 1 | 1 33 | (-) 1943 | 0.007222 |
| 8 6 1 6 | 1 2 3 1 | 3 33 | (-) 1945 | 0.011961 |
| 4 6 5 6 | 1 1 2 1 | 9 32 | (-) 1938 | 0.003628 |
| 3 6 6 6 | 2 1 1 1 | 11 32 | (-) 1940 | -0.004046 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9902
Printed all single excitations greater than 0.199338
Printed all double excitations greater than 0.003251
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 34.3390 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2091 %
Double Excitation Contribution (+/-): 0.2193 % / 0.5716 %
||T1||/||T2|| : 11.2000
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 12 | | -0.700615 |
| 3 6 | 1 1 | 10 | | 0.700615 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 4 1 2 3 | 10 3 | (-) 82 | -0.008792 |
| 5 4 1 1 | 6 1 2 3 | 12 3 | (-) 84 | 0.008792 |
| 5 4 1 1 | 4 1 3 3 | 16 3 | (+) 88 | 0.004798 |
| 5 4 1 1 | 4 1 3 3 | 16 3 | (-) 88 | 0.005673 |
| 5 4 1 1 | 6 1 3 3 | 18 3 | (+) 90 | -0.004798 |
| 5 4 1 1 | 6 1 3 3 | 18 3 | (-) 90 | -0.005673 |
| 1 4 5 1 | 1 1 1 3 | 23 3 | (-) 95 | 0.005337 |
| 1 4 5 1 | 3 1 1 3 | 25 3 | (-) 97 | -0.005337 |
| 1 4 5 1 | 2 1 2 3 | 29 3 | (-) 101 | -0.004094 |
| 1 4 5 1 | 4 1 2 3 | 31 3 | (-) 103 | 0.004094 |
| 3 4 7 1 | 2 1 1 3 | 36 3 | (-) 108 | 0.003649 |
| 5 3 1 2 | 2 1 1 1 | 2 4 | (-) 110 | -0.003649 |
| 5 3 1 2 | 4 2 3 1 | 16 5 | (-) 160 | 0.009400 |
| 5 3 1 2 | 6 2 3 1 | 18 5 | (-) 162 | -0.009400 |
| 7 3 3 2 | 2 2 1 1 | 22 5 | (+) 166 | -0.007939 |
| 7 3 3 2 | 2 2 1 1 | 22 5 | (-) 166 | -0.009762 |
| 1 3 5 2 | 2 2 1 1 | 24 5 | (+) 168 | 0.007939 |
| 1 3 5 2 | 2 2 1 1 | 24 5 | (-) 168 | 0.009762 |
| 1 3 5 2 | 2 2 2 1 | 29 5 | (-) 173 | -0.013472 |
| 1 3 5 2 | 4 2 2 1 | 31 5 | (-) 175 | 0.013472 |
| 3 3 7 2 | 1 2 1 1 | 35 5 | (+) 179 | 0.008470 |
| 3 3 7 2 | 1 2 1 1 | 35 5 | (-) 179 | 0.008883 |
| 5 2 1 3 | 1 1 1 1 | 1 6 | (+) 181 | -0.008470 |
| 5 2 1 3 | 1 1 1 1 | 1 6 | (-) 181 | -0.008883 |
| 7 2 3 3 | 2 2 1 1 | 22 7 | (-) 238 | -0.008684 |
| 1 2 5 3 | 2 2 1 1 | 24 7 | (-) 240 | 0.006359 |
| 1 2 5 3 | 1 2 2 1 | 28 7 | (+) 244 | 0.003593 |
| 1 2 5 3 | 3 2 2 1 | 30 7 | (-) 246 | -0.003943 |
| 5 8 1 5 | 6 1 2 1 | 12 8 | (+) 264 | -0.004151 |
| 5 8 1 5 | 6 1 2 1 | 12 8 | (-) 264 | -0.006359 |
| 5 8 1 5 | 2 1 3 1 | 14 8 | (-) 266 | 0.008684 |
| 5 8 1 5 | 6 1 3 1 | 18 8 | (-) 270 | 0.003943 |
| 5 7 1 6 | 2 2 2 1 | 8 11 | (-) 368 | -0.007206 |
| 5 7 1 6 | 4 2 2 1 | 10 11 | (-) 370 | 0.007206 |
| 5 7 1 6 | 2 2 3 1 | 14 11 | (+) 374 | 0.003840 |
| 5 7 1 6 | 4 2 3 1 | 16 11 | (+) 376 | -0.003840 |
| 5 6 1 7 | 1 2 1 1 | 1 13 | (-) 433 | 0.006478 |
| 5 6 1 7 | 3 2 1 1 | 3 13 | (+) 435 | -0.005132 |
| 5 6 1 7 | 3 2 1 1 | 3 13 | (-) 435 | -0.005075 |
| 5 6 1 7 | 1 2 2 1 | 7 13 | (-) 439 | -0.003639 |
| 5 6 1 7 | 3 2 2 1 | 9 13 | (+) 441 | 0.004372 |
| 5 6 1 7 | 3 2 2 1 | 9 13 | (-) 441 | 0.005106 |
| 5 6 1 7 | 6 2 2 1 | 12 13 | (-) 444 | -0.003578 |
| 5 6 1 7 | 2 2 3 1 | 14 13 | (-) 446 | -0.008231 |
| 5 6 1 7 | 4 2 3 1 | 16 13 | (+) 448 | 0.004657 |
| 5 6 1 7 | 4 2 3 1 | 16 13 | (-) 448 | 0.014538 |
| 6 6 2 7 | 1 2 1 1 | 19 13 | (-) 451 | -0.004085 |
| 6 6 2 7 | 2 2 1 1 | 20 13 | (-) 452 | 0.009160 |
| 7 6 3 7 | 2 1 1 1 | 22 12 | (-) 418 | 0.003578 |
| 1 6 5 7 | 2 1 1 1 | 24 12 | (-) 420 | -0.014538 |
| 1 6 5 7 | 4 1 1 1 | 26 12 | (-) 422 | 0.008231 |
| 1 6 5 7 | 2 1 2 1 | 29 12 | (-) 425 | 0.004085 |
| 1 6 5 7 | 5 1 2 1 | 32 12 | (+) 428 | -0.011790 |
| 1 6 5 7 | 5 1 2 1 | 32 12 | (-) 428 | -0.009160 |
| 1 6 5 7 | 5 2 1 1 | 27 13 | (+) 459 | 0.005132 |
| 1 6 5 7 | 5 2 1 1 | 27 13 | (-) 459 | 0.005075 |
| 1 6 5 7 | 2 2 2 1 | 29 13 | (+) 461 | -0.005106 |
| 1 6 5 7 | 2 2 2 1 | 29 13 | (-) 461 | -0.006478 |
| 2 6 6 7 | 1 2 1 1 | 33 13 | (-) 465 | -0.005106 |
| 3 6 7 7 | 1 2 1 1 | 35 13 | (-) 467 | 0.003639 |
| 6 4 1 2 | 1 1 2 1 | 3 7 | (+) 609 | 0.004637 |
| 6 4 1 2 | 1 1 2 1 | 3 7 | (-) 609 | -0.004306 |
| 6 4 1 2 | 1 1 3 1 | 5 7 | (+) 611 | -0.010551 |
| 1 4 6 2 | 1 1 1 1 | 18 7 | (-) 624 | -0.007369 |
| 1 4 6 2 | 2 1 1 1 | 19 7 | (-) 625 | 0.004140 |
| 6 1 1 3 | 1 1 3 1 | 5 8 | (+) 634 | 0.011723 |
| 1 1 6 3 | 1 1 1 1 | 18 8 | (-) 647 | 0.004122 |
| 6 7 1 5 | 1 2 2 2 | 3 16 | (-) 816 | -0.003581 |
| 6 7 1 5 | 2 2 3 2 | 6 16 | (-) 819 | 0.005900 |
| 5 7 2 5 | 1 2 1 2 | 7 16 | (-) 820 | 0.004945 |
| 5 7 2 5 | 3 2 1 2 | 9 16 | (+) 822 | -0.005953 |
| 5 7 2 5 | 4 2 1 2 | 10 16 | (-) 823 | 0.004945 |
| 2 7 5 5 | 2 2 2 2 | 17 16 | (-) 830 | 0.004328 |
| 1 7 6 5 | 1 2 1 2 | 18 16 | (-) 831 | -0.010223 |
| 1 7 6 5 | 2 2 1 2 | 19 16 | (+) 832 | -0.004298 |
| 1 7 6 5 | 4 2 1 2 | 21 16 | (-) 834 | 0.004328 |
| 6 8 1 6 | 1 1 3 1 | 5 17 | (-) 841 | 0.003668 |
| 6 5 1 7 | 2 2 3 1 | 6 19 | (-) 888 | 0.003975 |
| 5 5 2 7 | 1 2 1 1 | 7 19 | (-) 889 | 0.003881 |
| 5 5 2 7 | 2 2 1 1 | 8 19 | (-) 890 | 0.004182 |
| 5 5 2 7 | 4 2 1 1 | 10 19 | (-) 892 | 0.003881 |
| 1 5 6 7 | 1 1 1 1 | 18 18 | (+) 877 | 0.010407 |
| 1 5 6 7 | 1 1 1 1 | 18 18 | (-) 877 | -0.009891 |
| 1 5 6 7 | 2 1 1 1 | 19 18 | (+) 878 | -0.005309 |
| 1 5 6 7 | 2 1 1 1 | 19 18 | (-) 878 | 0.005075 |
| 1 5 6 7 | 1 2 1 1 | 18 19 | (+) 900 | 0.011710 |
| 1 5 6 7 | 1 2 1 1 | 18 19 | (-) 900 | -0.010035 |
| 1 5 6 7 | 2 2 1 1 | 19 19 | (+) 901 | -0.005792 |
| 1 5 6 7 | 2 2 1 1 | 19 19 | (-) 901 | 0.004874 |
| 7 1 1 2 | 1 2 2 1 | 3 8 | (+) 1161 | -0.004637 |
| 7 1 1 2 | 1 2 2 1 | 3 8 | (-) 1161 | 0.004306 |
| 7 1 1 2 | 1 2 3 1 | 5 8 | (+) 1163 | 0.010551 |
| 7 1 1 2 | 1 3 3 1 | 5 9 | (+) 1186 | -0.011723 |
| 3 1 5 2 | 2 2 2 1 | 17 8 | (-) 1175 | 0.007369 |
| 3 1 5 2 | 2 3 2 1 | 17 9 | (-) 1198 | -0.004122 |
| 4 1 6 2 | 1 2 1 1 | 18 8 | (-) 1176 | -0.004140 |
| 7 6 1 5 | 1 2 2 2 | 3 16 | (-) 1345 | 0.003581 |
| 7 6 1 5 | 2 2 3 2 | 6 16 | (-) 1348 | -0.005900 |
| 5 6 3 5 | 1 2 1 2 | 8 16 | (+) 1350 | 0.005953 |
| 5 6 3 5 | 2 2 1 2 | 9 16 | (-) 1351 | 0.004945 |
| 5 6 3 5 | 5 2 1 2 | 12 16 | (-) 1354 | -0.004945 |
| 3 6 5 5 | 2 2 2 2 | 17 16 | (-) 1359 | 0.010223 |
| 4 6 6 5 | 1 2 1 2 | 18 16 | (+) 1360 | 0.004298 |
| 1 6 7 5 | 2 2 1 2 | 20 16 | (-) 1362 | 0.004328 |
| 1 6 7 5 | 5 2 1 2 | 23 16 | (-) 1365 | -0.004328 |
| 7 5 1 6 | 1 1 3 1 | 5 17 | (-) 1370 | -0.003668 |
| 7 5 1 6 | 2 4 3 1 | 6 20 | (-) 1440 | -0.003975 |
| 8 5 2 6 | 1 4 1 1 | 7 20 | (-) 1441 | -0.004182 |
| 5 5 3 6 | 2 4 1 1 | 9 20 | (-) 1443 | 0.003881 |
| 5 5 3 6 | 5 4 1 1 | 12 20 | (-) 1446 | -0.003881 |
| 3 5 5 6 | 2 3 2 1 | 17 19 | (-) 1428 | 0.009891 |
| 3 5 5 6 | 2 4 2 1 | 17 20 | (-) 1451 | 0.010035 |
| 4 5 6 6 | 1 3 1 1 | 18 19 | (-) 1429 | -0.005075 |
| 4 5 6 6 | 1 4 1 1 | 18 20 | (-) 1452 | -0.004874 |
| 4 1 5 1 | 1 5 2 3 | 9 15 | (+) 1717 | -0.004151 |
| 8 2 1 2 | 1 2 1 1 | 1 17 | (+) 1735 | 0.003593 |
| 8 5 1 5 | 1 1 2 2 | 2 26 | (-) 1853 | 0.005646 |
| 8 5 1 5 | 1 6 3 2 | 3 31 | (-) 1919 | 0.003578 |
| 7 5 2 5 | 1 2 1 2 | 4 27 | (-) 1868 | 0.003672 |
| 6 5 3 5 | 1 1 1 2 | 6 26 | (+) 1857 | 0.004657 |
| 6 5 3 5 | 1 1 1 2 | 6 26 | (-) 1857 | 0.011057 |
| 6 5 3 5 | 2 1 1 2 | 7 26 | (+) 1858 | -0.005106 |
| 6 5 3 5 | 1 2 1 2 | 6 27 | (-) 1870 | 0.004085 |
| 6 5 3 5 | 2 5 1 2 | 7 30 | (+) 1910 | 0.004372 |
| 6 5 3 5 | 2 6 1 2 | 7 31 | (-) 1923 | -0.005646 |
| 4 5 5 5 | 1 1 1 2 | 8 26 | (-) 1859 | 0.004749 |
| 4 5 5 5 | 1 2 2 2 | 9 27 | (-) 1873 | 0.012556 |
| 3 5 6 5 | 2 6 1 1 | 11 25 | (-) 1849 | 0.003578 |
| 3 5 6 5 | 2 2 1 2 | 11 27 | (+) 1875 | -0.011790 |
| 3 5 6 5 | 2 2 1 2 | 11 27 | (-) 1875 | 0.006244 |
| 3 5 6 5 | 2 6 1 2 | 11 31 | (-) 1927 | -0.004749 |
| 2 5 7 5 | 2 6 1 2 | 13 31 | (-) 1929 | -0.011057 |
| 8 6 1 6 | 1 2 1 1 | 1 33 | (-) 1943 | -0.006244 |
| 8 6 1 6 | 1 2 3 1 | 3 33 | (-) 1945 | -0.012556 |
| 4 6 5 6 | 1 1 2 1 | 9 32 | (-) 1938 | -0.003672 |
| 3 6 6 6 | 2 1 1 1 | 11 32 | (-) 1940 | 0.004085 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9941
Printed all single excitations greater than 0.199208
Printed all double excitations greater than 0.003557
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 47.6431 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 4.8119 %
Double Excitation Contribution (+/-): 0.3383 % / 94.8498 %
||T1||/||T2|| : 0.2248
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 | | 0.151503 |
| 7 2 | 1 1 | 4 | | 0.151503 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 1 1 1 1 | 18 7 | (-) 624 | -0.639953 |
| 3 1 5 2 | 2 2 2 1 | 17 8 | (-) 1175 | -0.639953 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9300
Printed all single excitations greater than 0.043872
Printed all double excitations greater than 0.195129
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.261934
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.223129 33.283031
2 1.261856 34.336853
Converged root to diff. 0.000078 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 2 -197.441435386258235
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 33.2830 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3456 %
Double Excitation Contribution (+/-): 0.1712 % / 0.4832 %
||T1||/||T2|| : 12.3214
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 12 | | 0.698284 |
| 3 6 | 1 1 | 10 | | 0.698284 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 4 1 2 3 | 10 3 | (-) 82 | -0.008664 |
| 5 4 1 1 | 6 1 2 3 | 12 3 | (-) 84 | -0.008664 |
| 5 4 1 1 | 4 1 3 3 | 16 3 | (+) 88 | 0.004354 |
| 5 4 1 1 | 4 1 3 3 | 16 3 | (-) 88 | 0.005164 |
| 5 4 1 1 | 6 1 3 3 | 18 3 | (+) 90 | 0.004354 |
| 5 4 1 1 | 6 1 3 3 | 18 3 | (-) 90 | 0.005164 |
| 1 4 5 1 | 1 1 1 3 | 23 3 | (-) 95 | 0.005282 |
| 1 4 5 1 | 3 1 1 3 | 25 3 | (-) 97 | 0.005282 |
| 1 4 5 1 | 2 1 2 3 | 29 3 | (-) 101 | -0.003765 |
| 1 4 5 1 | 4 1 2 3 | 31 3 | (-) 103 | -0.003765 |
| 3 4 7 1 | 2 1 1 3 | 36 3 | (-) 108 | 0.003553 |
| 5 3 1 2 | 2 1 1 1 | 2 4 | (-) 110 | 0.003553 |
| 5 3 1 2 | 4 2 3 1 | 16 5 | (-) 160 | 0.008935 |
| 5 3 1 2 | 6 2 3 1 | 18 5 | (-) 162 | 0.008935 |
| 7 3 3 2 | 2 2 1 1 | 22 5 | (+) 166 | -0.007492 |
| 7 3 3 2 | 2 2 1 1 | 22 5 | (-) 166 | -0.008979 |
| 1 3 5 2 | 2 2 1 1 | 24 5 | (+) 168 | -0.007492 |
| 1 3 5 2 | 2 2 1 1 | 24 5 | (-) 168 | -0.008979 |
| 1 3 5 2 | 2 2 2 1 | 29 5 | (-) 173 | -0.013040 |
| 1 3 5 2 | 4 2 2 1 | 31 5 | (-) 175 | -0.013040 |
| 3 3 7 2 | 1 2 1 1 | 35 5 | (+) 179 | 0.007794 |
| 3 3 7 2 | 1 2 1 1 | 35 5 | (-) 179 | 0.008080 |
| 5 2 1 3 | 1 1 1 1 | 1 6 | (+) 181 | 0.007794 |
| 5 2 1 3 | 1 1 1 1 | 1 6 | (-) 181 | 0.008080 |
| 7 2 3 3 | 2 2 1 1 | 22 7 | (-) 238 | -0.008202 |
| 1 2 5 3 | 2 2 1 1 | 24 7 | (-) 240 | -0.006040 |
| 1 2 5 3 | 1 2 2 1 | 28 7 | (+) 244 | 0.003626 |
| 1 2 5 3 | 3 2 2 1 | 30 7 | (-) 246 | 0.003648 |
| 5 8 1 5 | 6 1 2 1 | 12 8 | (+) 264 | -0.003872 |
| 5 8 1 5 | 6 1 2 1 | 12 8 | (-) 264 | -0.006040 |
| 5 8 1 5 | 2 1 3 1 | 14 8 | (-) 266 | -0.008202 |
| 5 8 1 5 | 6 1 3 1 | 18 8 | (-) 270 | 0.003648 |
| 5 7 1 6 | 2 2 2 1 | 8 11 | (-) 368 | -0.006786 |
| 5 7 1 6 | 4 2 2 1 | 10 11 | (-) 370 | -0.006786 |
| 5 7 1 6 | 2 2 3 1 | 14 11 | (+) 374 | 0.003488 |
| 5 7 1 6 | 4 2 3 1 | 16 11 | (+) 376 | 0.003488 |
| 5 6 1 7 | 1 2 1 1 | 1 13 | (-) 433 | 0.006294 |
| 5 6 1 7 | 3 2 1 1 | 3 13 | (+) 435 | 0.004694 |
| 5 6 1 7 | 3 2 1 1 | 3 13 | (-) 435 | 0.005169 |
| 5 6 1 7 | 1 2 2 1 | 7 13 | (-) 439 | -0.003360 |
| 5 6 1 7 | 3 2 2 1 | 9 13 | (+) 441 | -0.003574 |
| 5 6 1 7 | 3 2 2 1 | 9 13 | (-) 441 | -0.004416 |
| 5 6 1 7 | 2 2 3 1 | 14 13 | (-) 446 | -0.007584 |
| 5 6 1 7 | 4 2 3 1 | 16 13 | (+) 448 | -0.003716 |
| 5 6 1 7 | 4 2 3 1 | 16 13 | (-) 448 | -0.011670 |
| 6 6 2 7 | 2 2 1 1 | 20 13 | (-) 452 | 0.008153 |
| 7 6 3 7 | 2 2 1 1 | 22 13 | (-) 454 | 0.005418 |
| 1 6 5 7 | 2 1 1 1 | 24 12 | (-) 420 | -0.011670 |
| 1 6 5 7 | 4 1 1 1 | 26 12 | (-) 422 | -0.007584 |
| 1 6 5 7 | 3 1 2 1 | 30 12 | (-) 426 | 0.005418 |
| 1 6 5 7 | 5 1 2 1 | 32 12 | (+) 428 | 0.010560 |
| 1 6 5 7 | 5 1 2 1 | 32 12 | (-) 428 | 0.008153 |
| 1 6 5 7 | 5 2 1 1 | 27 13 | (+) 459 | 0.004694 |
| 1 6 5 7 | 5 2 1 1 | 27 13 | (-) 459 | 0.005169 |
| 1 6 5 7 | 2 2 2 1 | 29 13 | (+) 461 | 0.004926 |
| 1 6 5 7 | 2 2 2 1 | 29 13 | (-) 461 | 0.006294 |
| 2 6 6 7 | 1 2 1 1 | 33 13 | (-) 465 | -0.004416 |
| 3 6 7 7 | 1 2 1 1 | 35 13 | (-) 467 | -0.003360 |
| 6 4 1 2 | 1 1 2 1 | 3 7 | (+) 609 | 0.004712 |
| 6 4 1 2 | 1 1 2 1 | 3 7 | (-) 609 | -0.004248 |
| 6 4 1 2 | 1 1 3 1 | 5 7 | (+) 611 | -0.010088 |
| 1 4 6 2 | 1 1 1 1 | 18 7 | (-) 624 | 0.008733 |
| 1 4 6 2 | 2 1 1 1 | 19 7 | (-) 625 | -0.004402 |
| 6 1 1 3 | 1 1 2 1 | 3 8 | (+) 632 | -0.003426 |
| 6 1 1 3 | 1 1 3 1 | 5 8 | (+) 634 | 0.011423 |
| 1 1 6 3 | 1 1 1 1 | 18 8 | (-) 647 | -0.004625 |
| 6 7 1 5 | 2 2 3 2 | 6 16 | (-) 819 | -0.005673 |
| 5 7 2 5 | 1 2 1 2 | 7 16 | (-) 820 | -0.004976 |
| 5 7 2 5 | 3 2 1 2 | 9 16 | (+) 822 | 0.005781 |
| 5 7 2 5 | 4 2 1 2 | 10 16 | (-) 823 | -0.004691 |
| 2 7 5 5 | 2 2 2 2 | 17 16 | (-) 830 | -0.005921 |
| 1 7 6 5 | 1 2 1 2 | 18 16 | (-) 831 | 0.009217 |
| 1 7 6 5 | 2 2 1 2 | 19 16 | (+) 832 | 0.004051 |
| 1 7 6 5 | 4 2 1 2 | 21 16 | (-) 834 | -0.004124 |
| 6 8 1 6 | 1 1 3 1 | 5 17 | (-) 841 | 0.003611 |
| 6 5 1 7 | 2 2 3 1 | 6 19 | (-) 888 | 0.003889 |
| 6 5 1 7 | 1 6 2 1 | 3 23 | (-) 977 | 0.003972 |
| 5 5 2 7 | 2 1 1 1 | 8 18 | (-) 867 | 0.003597 |
| 5 5 2 7 | 1 2 1 1 | 7 19 | (-) 889 | 0.003727 |
| 5 5 2 7 | 2 2 1 1 | 8 19 | (-) 890 | 0.004292 |
| 5 5 2 7 | 4 2 1 1 | 10 19 | (-) 892 | 0.004037 |
| 1 5 6 7 | 1 1 1 1 | 18 18 | (-) 877 | -0.005045 |
| 1 5 6 7 | 1 2 1 1 | 18 19 | (-) 900 | -0.004978 |
| 1 5 6 7 | 4 2 1 1 | 21 19 | (+) 903 | -0.005380 |
| 1 5 6 7 | 4 2 1 1 | 21 19 | (-) 903 | 0.004583 |
| 1 5 6 7 | 1 3 1 1 | 18 20 | (-) 923 | 0.003418 |
| 1 5 6 7 | 3 3 1 1 | 20 20 | (-) 925 | -0.003272 |
| 7 1 1 2 | 1 2 2 1 | 3 8 | (+) 1161 | 0.004712 |
| 7 1 1 2 | 1 2 2 1 | 3 8 | (-) 1161 | -0.004248 |
| 7 1 1 2 | 1 2 3 1 | 5 8 | (+) 1163 | -0.010088 |
| 7 1 1 2 | 1 3 2 1 | 3 9 | (+) 1184 | -0.003426 |
| 7 1 1 2 | 1 3 3 1 | 5 9 | (+) 1186 | 0.011423 |
| 3 1 5 2 | 2 2 2 1 | 17 8 | (-) 1175 | 0.008733 |
| 3 1 5 2 | 2 3 2 1 | 17 9 | (-) 1198 | -0.004625 |
| 4 1 6 2 | 1 2 1 1 | 18 8 | (-) 1176 | -0.004402 |
| 7 6 1 5 | 2 2 3 2 | 6 16 | (-) 1348 | -0.005673 |
| 5 6 3 5 | 1 2 1 2 | 8 16 | (+) 1350 | 0.005781 |
| 5 6 3 5 | 2 2 1 2 | 9 16 | (-) 1351 | 0.004691 |
| 5 6 3 5 | 5 2 1 2 | 12 16 | (-) 1354 | -0.004976 |
| 3 6 5 5 | 2 2 2 2 | 17 16 | (-) 1359 | 0.009217 |
| 4 6 6 5 | 1 2 1 2 | 18 16 | (+) 1360 | 0.004051 |
| 1 6 7 5 | 2 2 1 2 | 20 16 | (-) 1362 | 0.004124 |
| 1 6 7 5 | 5 2 1 2 | 23 16 | (-) 1365 | -0.005921 |
| 7 5 1 6 | 1 1 3 1 | 5 17 | (-) 1370 | 0.003611 |
| 7 5 1 6 | 1 2 2 1 | 3 18 | (-) 1391 | 0.003972 |
| 7 5 1 6 | 2 4 3 1 | 6 20 | (-) 1440 | 0.003889 |
| 8 5 2 6 | 1 3 1 1 | 7 19 | (-) 1418 | 0.003597 |
| 8 5 2 6 | 1 4 1 1 | 7 20 | (-) 1441 | 0.004292 |
| 5 5 3 6 | 2 4 1 1 | 9 20 | (-) 1443 | -0.004037 |
| 5 5 3 6 | 5 4 1 1 | 12 20 | (-) 1446 | 0.003727 |
| 3 5 5 6 | 2 3 2 1 | 17 19 | (-) 1428 | -0.005045 |
| 3 5 5 6 | 2 4 2 1 | 17 20 | (-) 1451 | -0.004978 |
| 3 5 5 6 | 2 5 2 1 | 17 21 | (-) 1474 | -0.003418 |
| 1 5 7 6 | 2 4 1 1 | 20 20 | (-) 1454 | -0.004583 |
| 1 5 7 6 | 1 5 1 1 | 19 21 | (-) 1476 | 0.003272 |
| 4 1 5 1 | 1 5 2 3 | 9 15 | (+) 1717 | 0.003872 |
| 8 2 1 2 | 1 2 1 1 | 1 17 | (+) 1735 | -0.003626 |
| 8 5 1 5 | 1 1 2 2 | 2 26 | (-) 1853 | 0.005530 |
| 8 5 1 5 | 1 6 3 2 | 3 31 | (-) 1919 | -0.003534 |
| 7 5 2 5 | 1 2 1 2 | 4 27 | (-) 1868 | 0.003609 |
| 6 5 3 5 | 1 1 1 2 | 6 26 | (+) 1857 | 0.003716 |
| 6 5 3 5 | 1 1 1 2 | 6 26 | (-) 1857 | 0.007994 |
| 6 5 3 5 | 2 1 1 2 | 7 26 | (+) 1858 | -0.004926 |
| 6 5 3 5 | 1 2 1 2 | 6 27 | (-) 1870 | 0.004042 |
| 6 5 3 5 | 2 5 1 2 | 7 30 | (+) 1910 | 0.003574 |
| 6 5 3 5 | 2 6 1 2 | 7 31 | (-) 1923 | 0.005530 |
| 4 5 5 5 | 1 1 1 2 | 8 26 | (-) 1859 | 0.004877 |
| 4 5 5 5 | 1 2 2 2 | 9 27 | (-) 1873 | 0.011907 |
| 3 5 6 5 | 2 6 1 1 | 11 25 | (-) 1849 | 0.003534 |
| 3 5 6 5 | 2 2 1 2 | 11 27 | (+) 1875 | -0.010560 |
| 3 5 6 5 | 2 2 1 2 | 11 27 | (-) 1875 | 0.007193 |
| 3 5 6 5 | 2 6 1 2 | 11 31 | (-) 1927 | 0.004877 |
| 2 5 7 5 | 2 6 1 2 | 13 31 | (-) 1929 | 0.007994 |
| 8 6 1 6 | 1 2 1 1 | 1 33 | (-) 1943 | 0.007193 |
| 8 6 1 6 | 1 2 3 1 | 3 33 | (-) 1945 | 0.011907 |
| 4 6 5 6 | 1 1 2 1 | 9 32 | (-) 1938 | 0.003609 |
| 3 6 6 6 | 2 1 1 1 | 11 32 | (-) 1940 | -0.004042 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9902
Printed all single excitations greater than 0.199345
Printed all double excitations greater than 0.003236
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 34.3369 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2187 %
Double Excitation Contribution (+/-): 0.2163 % / 0.5650 %
||T1||/||T2|| : 11.2689
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 12 | | -0.700676 |
| 3 6 | 1 1 | 10 | | 0.700676 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 4 1 2 3 | 10 3 | (-) 82 | -0.008769 |
| 5 4 1 1 | 6 1 2 3 | 12 3 | (-) 84 | 0.008769 |
| 5 4 1 1 | 4 1 3 3 | 16 3 | (+) 88 | 0.004777 |
| 5 4 1 1 | 4 1 3 3 | 16 3 | (-) 88 | 0.005640 |
| 5 4 1 1 | 6 1 3 3 | 18 3 | (+) 90 | -0.004777 |
| 5 4 1 1 | 6 1 3 3 | 18 3 | (-) 90 | -0.005640 |
| 1 4 5 1 | 1 1 1 3 | 23 3 | (-) 95 | 0.005332 |
| 1 4 5 1 | 3 1 1 3 | 25 3 | (-) 97 | -0.005332 |
| 1 4 5 1 | 2 1 2 3 | 29 3 | (-) 101 | -0.004089 |
| 1 4 5 1 | 4 1 2 3 | 31 3 | (-) 103 | 0.004089 |
| 3 4 7 1 | 2 1 1 3 | 36 3 | (-) 108 | 0.003649 |
| 5 3 1 2 | 2 1 1 1 | 2 4 | (-) 110 | -0.003649 |
| 5 3 1 2 | 4 2 3 1 | 16 5 | (-) 160 | 0.009325 |
| 5 3 1 2 | 6 2 3 1 | 18 5 | (-) 162 | -0.009325 |
| 7 3 3 2 | 2 2 1 1 | 22 5 | (+) 166 | -0.007847 |
| 7 3 3 2 | 2 2 1 1 | 22 5 | (-) 166 | -0.009673 |
| 1 3 5 2 | 2 2 1 1 | 24 5 | (+) 168 | 0.007847 |
| 1 3 5 2 | 2 2 1 1 | 24 5 | (-) 168 | 0.009673 |
| 1 3 5 2 | 2 2 2 1 | 29 5 | (-) 173 | -0.013424 |
| 1 3 5 2 | 4 2 2 1 | 31 5 | (-) 175 | 0.013424 |
| 3 3 7 2 | 1 2 1 1 | 35 5 | (+) 179 | 0.008429 |
| 3 3 7 2 | 1 2 1 1 | 35 5 | (-) 179 | 0.008842 |
| 5 2 1 3 | 1 1 1 1 | 1 6 | (+) 181 | -0.008429 |
| 5 2 1 3 | 1 1 1 1 | 1 6 | (-) 181 | -0.008842 |
| 7 2 3 3 | 2 2 1 1 | 22 7 | (-) 238 | -0.008664 |
| 1 2 5 3 | 2 2 1 1 | 24 7 | (-) 240 | 0.006342 |
| 1 2 5 3 | 1 2 2 1 | 28 7 | (+) 244 | 0.003576 |
| 1 2 5 3 | 3 2 2 1 | 30 7 | (-) 246 | -0.003920 |
| 5 8 1 5 | 6 1 2 1 | 12 8 | (+) 264 | -0.004112 |
| 5 8 1 5 | 6 1 2 1 | 12 8 | (-) 264 | -0.006342 |
| 5 8 1 5 | 2 1 3 1 | 14 8 | (-) 266 | 0.008664 |
| 5 8 1 5 | 6 1 3 1 | 18 8 | (-) 270 | 0.003920 |
| 5 7 1 6 | 2 2 2 1 | 8 11 | (-) 368 | -0.007186 |
| 5 7 1 6 | 4 2 2 1 | 10 11 | (-) 370 | 0.007186 |
| 5 7 1 6 | 2 2 3 1 | 14 11 | (+) 374 | 0.003819 |
| 5 7 1 6 | 4 2 3 1 | 16 11 | (+) 376 | -0.003819 |
| 5 6 1 7 | 1 2 1 1 | 1 13 | (-) 433 | 0.006466 |
| 5 6 1 7 | 3 2 1 1 | 3 13 | (+) 435 | -0.005120 |
| 5 6 1 7 | 3 2 1 1 | 3 13 | (-) 435 | -0.005065 |
| 5 6 1 7 | 1 2 2 1 | 7 13 | (-) 439 | -0.003632 |
| 5 6 1 7 | 3 2 2 1 | 9 13 | (+) 441 | 0.004361 |
| 5 6 1 7 | 3 2 2 1 | 9 13 | (-) 441 | 0.005094 |
| 5 6 1 7 | 6 2 2 1 | 12 13 | (-) 444 | -0.003574 |
| 5 6 1 7 | 2 2 3 1 | 14 13 | (-) 446 | -0.008173 |
| 5 6 1 7 | 4 2 3 1 | 16 13 | (+) 448 | 0.004628 |
| 5 6 1 7 | 4 2 3 1 | 16 13 | (-) 448 | 0.014466 |
| 6 6 2 7 | 1 2 1 1 | 19 13 | (-) 451 | -0.004081 |
| 6 6 2 7 | 2 2 1 1 | 20 13 | (-) 452 | 0.009068 |
| 7 6 3 7 | 2 1 1 1 | 22 12 | (-) 418 | 0.003574 |
| 1 6 5 7 | 2 1 1 1 | 24 12 | (-) 420 | -0.014466 |
| 1 6 5 7 | 4 1 1 1 | 26 12 | (-) 422 | 0.008173 |
| 1 6 5 7 | 2 1 2 1 | 29 12 | (-) 425 | 0.004081 |
| 1 6 5 7 | 5 1 2 1 | 32 12 | (+) 428 | -0.011691 |
| 1 6 5 7 | 5 1 2 1 | 32 12 | (-) 428 | -0.009068 |
| 1 6 5 7 | 5 2 1 1 | 27 13 | (+) 459 | 0.005120 |
| 1 6 5 7 | 5 2 1 1 | 27 13 | (-) 459 | 0.005065 |
| 1 6 5 7 | 2 2 2 1 | 29 13 | (+) 461 | -0.005101 |
| 1 6 5 7 | 2 2 2 1 | 29 13 | (-) 461 | -0.006466 |
| 2 6 6 7 | 1 2 1 1 | 33 13 | (-) 465 | -0.005094 |
| 3 6 7 7 | 1 2 1 1 | 35 13 | (-) 467 | 0.003632 |
| 6 4 1 2 | 1 1 2 1 | 3 7 | (+) 609 | 0.004625 |
| 6 4 1 2 | 1 1 2 1 | 3 7 | (-) 609 | -0.004292 |
| 6 4 1 2 | 1 1 3 1 | 5 7 | (+) 611 | -0.010463 |
| 1 4 6 2 | 1 1 1 1 | 18 7 | (-) 624 | -0.007138 |
| 1 4 6 2 | 2 1 1 1 | 19 7 | (-) 625 | 0.004065 |
| 6 1 1 3 | 1 1 3 1 | 5 8 | (+) 634 | 0.011672 |
| 1 1 6 3 | 1 1 1 1 | 18 8 | (-) 647 | 0.004043 |
| 6 7 1 5 | 1 2 2 2 | 3 16 | (-) 816 | -0.003579 |
| 6 7 1 5 | 2 2 3 2 | 6 16 | (-) 819 | 0.005894 |
| 5 7 2 5 | 1 2 1 2 | 7 16 | (-) 820 | 0.004941 |
| 5 7 2 5 | 3 2 1 2 | 9 16 | (+) 822 | -0.005931 |
| 5 7 2 5 | 4 2 1 2 | 10 16 | (-) 823 | 0.004941 |
| 2 7 5 5 | 2 2 2 2 | 17 16 | (-) 830 | 0.004325 |
| 1 7 6 5 | 1 2 1 2 | 18 16 | (-) 831 | -0.010143 |
| 1 7 6 5 | 2 2 1 2 | 19 16 | (+) 832 | -0.004267 |
| 1 7 6 5 | 4 2 1 2 | 21 16 | (-) 834 | 0.004325 |
| 6 8 1 6 | 1 1 3 1 | 5 17 | (-) 841 | 0.003662 |
| 6 5 1 7 | 2 2 3 1 | 6 19 | (-) 888 | 0.003971 |
| 5 5 2 7 | 1 2 1 1 | 7 19 | (-) 889 | 0.003880 |
| 5 5 2 7 | 2 2 1 1 | 8 19 | (-) 890 | 0.004150 |
| 5 5 2 7 | 4 2 1 1 | 10 19 | (-) 892 | 0.003880 |
| 1 5 6 7 | 1 1 1 1 | 18 18 | (+) 877 | 0.010208 |
| 1 5 6 7 | 1 1 1 1 | 18 18 | (-) 877 | -0.009708 |
| 1 5 6 7 | 2 1 1 1 | 19 18 | (+) 878 | -0.005262 |
| 1 5 6 7 | 2 1 1 1 | 19 18 | (-) 878 | 0.005038 |
| 1 5 6 7 | 1 2 1 1 | 18 19 | (+) 900 | 0.011503 |
| 1 5 6 7 | 1 2 1 1 | 18 19 | (-) 900 | -0.009842 |
| 1 5 6 7 | 2 2 1 1 | 19 19 | (+) 901 | -0.005747 |
| 1 5 6 7 | 2 2 1 1 | 19 19 | (-) 901 | 0.004834 |
| 7 1 1 2 | 1 2 2 1 | 3 8 | (+) 1161 | -0.004625 |
| 7 1 1 2 | 1 2 2 1 | 3 8 | (-) 1161 | 0.004292 |
| 7 1 1 2 | 1 2 3 1 | 5 8 | (+) 1163 | 0.010463 |
| 7 1 1 2 | 1 3 3 1 | 5 9 | (+) 1186 | -0.011672 |
| 3 1 5 2 | 2 2 2 1 | 17 8 | (-) 1175 | 0.007138 |
| 3 1 5 2 | 2 3 2 1 | 17 9 | (-) 1198 | -0.004043 |
| 4 1 6 2 | 1 2 1 1 | 18 8 | (-) 1176 | -0.004065 |
| 7 6 1 5 | 1 2 2 2 | 3 16 | (-) 1345 | 0.003579 |
| 7 6 1 5 | 2 2 3 2 | 6 16 | (-) 1348 | -0.005894 |
| 5 6 3 5 | 1 2 1 2 | 8 16 | (+) 1350 | 0.005931 |
| 5 6 3 5 | 2 2 1 2 | 9 16 | (-) 1351 | 0.004941 |
| 5 6 3 5 | 5 2 1 2 | 12 16 | (-) 1354 | -0.004941 |
| 3 6 5 5 | 2 2 2 2 | 17 16 | (-) 1359 | 0.010143 |
| 4 6 6 5 | 1 2 1 2 | 18 16 | (+) 1360 | 0.004267 |
| 1 6 7 5 | 2 2 1 2 | 20 16 | (-) 1362 | 0.004325 |
| 1 6 7 5 | 5 2 1 2 | 23 16 | (-) 1365 | -0.004325 |
| 7 5 1 6 | 1 1 3 1 | 5 17 | (-) 1370 | -0.003662 |
| 7 5 1 6 | 2 4 3 1 | 6 20 | (-) 1440 | -0.003971 |
| 8 5 2 6 | 1 4 1 1 | 7 20 | (-) 1441 | -0.004150 |
| 5 5 3 6 | 2 4 1 1 | 9 20 | (-) 1443 | 0.003880 |
| 5 5 3 6 | 5 4 1 1 | 12 20 | (-) 1446 | -0.003880 |
| 3 5 5 6 | 2 3 2 1 | 17 19 | (-) 1428 | 0.009708 |
| 3 5 5 6 | 2 4 2 1 | 17 20 | (-) 1451 | 0.009842 |
| 4 5 6 6 | 1 3 1 1 | 18 19 | (-) 1429 | -0.005038 |
| 4 5 6 6 | 1 4 1 1 | 18 20 | (-) 1452 | -0.004834 |
| 4 1 5 1 | 1 5 2 3 | 9 15 | (+) 1717 | -0.004112 |
| 8 2 1 2 | 1 2 1 1 | 1 17 | (+) 1735 | 0.003576 |
| 8 5 1 5 | 1 1 2 2 | 2 26 | (-) 1853 | 0.005627 |
| 8 5 1 5 | 1 6 3 2 | 3 31 | (-) 1919 | 0.003574 |
| 7 5 2 5 | 1 2 1 2 | 4 27 | (-) 1868 | 0.003652 |
| 6 5 3 5 | 1 1 1 2 | 6 26 | (+) 1857 | 0.004628 |
| 6 5 3 5 | 1 1 1 2 | 6 26 | (-) 1857 | 0.011005 |
| 6 5 3 5 | 2 1 1 2 | 7 26 | (+) 1858 | -0.005101 |
| 6 5 3 5 | 1 2 1 2 | 6 27 | (-) 1870 | 0.004081 |
| 6 5 3 5 | 2 5 1 2 | 7 30 | (+) 1910 | 0.004361 |
| 6 5 3 5 | 2 6 1 2 | 7 31 | (-) 1923 | -0.005627 |
| 4 5 5 5 | 1 1 1 2 | 8 26 | (-) 1859 | 0.004711 |
| 4 5 5 5 | 1 2 2 2 | 9 27 | (-) 1873 | 0.012504 |
| 3 5 6 5 | 2 6 1 1 | 11 25 | (-) 1849 | 0.003574 |
| 3 5 6 5 | 2 2 1 2 | 11 27 | (+) 1875 | -0.011691 |
| 3 5 6 5 | 2 2 1 2 | 11 27 | (-) 1875 | 0.006224 |
| 3 5 6 5 | 2 6 1 2 | 11 31 | (-) 1927 | -0.004711 |
| 2 5 7 5 | 2 6 1 2 | 13 31 | (-) 1929 | -0.011005 |
| 8 6 1 6 | 1 2 1 1 | 1 33 | (-) 1943 | -0.006224 |
| 8 6 1 6 | 1 2 3 1 | 3 33 | (-) 1945 | -0.012504 |
| 4 6 5 6 | 1 1 2 1 | 9 32 | (-) 1938 | -0.003652 |
| 3 6 6 6 | 2 1 1 1 | 11 32 | (-) 1940 | 0.004081 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9942
Printed all single excitations greater than 0.199217
Printed all double excitations greater than 0.003536
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.223129
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.223126 33.282956
Converged root to diff. 0.000003 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 1 -197.480165375631202
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 33.2830 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3461 %
Double Excitation Contribution (+/-): 0.1710 % / 0.4829 %
||T1||/||T2|| : 12.3256
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 12 | | 0.698288 |
| 3 6 | 1 1 | 10 | | 0.698288 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 4 1 2 3 | 10 3 | (-) 82 | -0.008660 |
| 5 4 1 1 | 6 1 2 3 | 12 3 | (-) 84 | -0.008660 |
| 5 4 1 1 | 4 1 3 3 | 16 3 | (+) 88 | 0.004351 |
| 5 4 1 1 | 4 1 3 3 | 16 3 | (-) 88 | 0.005160 |
| 5 4 1 1 | 6 1 3 3 | 18 3 | (+) 90 | 0.004351 |
| 5 4 1 1 | 6 1 3 3 | 18 3 | (-) 90 | 0.005160 |
| 1 4 5 1 | 1 1 1 3 | 23 3 | (-) 95 | 0.005281 |
| 1 4 5 1 | 3 1 1 3 | 25 3 | (-) 97 | 0.005281 |
| 1 4 5 1 | 2 1 2 3 | 29 3 | (-) 101 | -0.003764 |
| 1 4 5 1 | 4 1 2 3 | 31 3 | (-) 103 | -0.003764 |
| 3 4 7 1 | 2 1 1 3 | 36 3 | (-) 108 | 0.003553 |
| 5 3 1 2 | 2 1 1 1 | 2 4 | (-) 110 | 0.003553 |
| 5 3 1 2 | 4 2 3 1 | 16 5 | (-) 160 | 0.008932 |
| 5 3 1 2 | 6 2 3 1 | 18 5 | (-) 162 | 0.008932 |
| 7 3 3 2 | 2 2 1 1 | 22 5 | (+) 166 | -0.007489 |
| 7 3 3 2 | 2 2 1 1 | 22 5 | (-) 166 | -0.008977 |
| 1 3 5 2 | 2 2 1 1 | 24 5 | (+) 168 | -0.007489 |
| 1 3 5 2 | 2 2 1 1 | 24 5 | (-) 168 | -0.008977 |
| 1 3 5 2 | 2 2 2 1 | 29 5 | (-) 173 | -0.013036 |
| 1 3 5 2 | 4 2 2 1 | 31 5 | (-) 175 | -0.013036 |
| 3 3 7 2 | 1 2 1 1 | 35 5 | (+) 179 | 0.007789 |
| 3 3 7 2 | 1 2 1 1 | 35 5 | (-) 179 | 0.008075 |
| 5 2 1 3 | 1 1 1 1 | 1 6 | (+) 181 | 0.007789 |
| 5 2 1 3 | 1 1 1 1 | 1 6 | (-) 181 | 0.008075 |
| 7 2 3 3 | 2 2 1 1 | 22 7 | (-) 238 | -0.008200 |
| 1 2 5 3 | 2 2 1 1 | 24 7 | (-) 240 | -0.006038 |
| 1 2 5 3 | 1 2 2 1 | 28 7 | (+) 244 | 0.003623 |
| 1 2 5 3 | 3 2 2 1 | 30 7 | (-) 246 | 0.003646 |
| 5 8 1 5 | 6 1 2 1 | 12 8 | (+) 264 | -0.003867 |
| 5 8 1 5 | 6 1 2 1 | 12 8 | (-) 264 | -0.006038 |
| 5 8 1 5 | 2 1 3 1 | 14 8 | (-) 266 | -0.008200 |
| 5 8 1 5 | 6 1 3 1 | 18 8 | (-) 270 | 0.003646 |
| 5 7 1 6 | 2 2 2 1 | 8 11 | (-) 368 | -0.006783 |
| 5 7 1 6 | 4 2 2 1 | 10 11 | (-) 370 | -0.006783 |
| 5 7 1 6 | 2 2 3 1 | 14 11 | (+) 374 | 0.003484 |
| 5 7 1 6 | 4 2 3 1 | 16 11 | (+) 376 | 0.003484 |
| 5 6 1 7 | 1 2 1 1 | 1 13 | (-) 433 | 0.006292 |
| 5 6 1 7 | 3 2 1 1 | 3 13 | (+) 435 | 0.004692 |
| 5 6 1 7 | 3 2 1 1 | 3 13 | (-) 435 | 0.005167 |
| 5 6 1 7 | 1 2 2 1 | 7 13 | (-) 439 | -0.003359 |
| 5 6 1 7 | 3 2 2 1 | 9 13 | (+) 441 | -0.003572 |
| 5 6 1 7 | 3 2 2 1 | 9 13 | (-) 441 | -0.004414 |
| 5 6 1 7 | 2 2 3 1 | 14 13 | (-) 446 | -0.007580 |
| 5 6 1 7 | 4 2 3 1 | 16 13 | (+) 448 | -0.003715 |
| 5 6 1 7 | 4 2 3 1 | 16 13 | (-) 448 | -0.011666 |
| 6 6 2 7 | 2 2 1 1 | 20 13 | (-) 452 | 0.008149 |
| 7 6 3 7 | 2 2 1 1 | 22 13 | (-) 454 | 0.005414 |
| 1 6 5 7 | 2 1 1 1 | 24 12 | (-) 420 | -0.011666 |
| 1 6 5 7 | 4 1 1 1 | 26 12 | (-) 422 | -0.007580 |
| 1 6 5 7 | 3 1 2 1 | 30 12 | (-) 426 | 0.005414 |
| 1 6 5 7 | 5 1 2 1 | 32 12 | (+) 428 | 0.010555 |
| 1 6 5 7 | 5 1 2 1 | 32 12 | (-) 428 | 0.008149 |
| 1 6 5 7 | 5 2 1 1 | 27 13 | (+) 459 | 0.004692 |
| 1 6 5 7 | 5 2 1 1 | 27 13 | (-) 459 | 0.005167 |
| 1 6 5 7 | 2 2 2 1 | 29 13 | (+) 461 | 0.004925 |
| 1 6 5 7 | 2 2 2 1 | 29 13 | (-) 461 | 0.006292 |
| 2 6 6 7 | 1 2 1 1 | 33 13 | (-) 465 | -0.004414 |
| 3 6 7 7 | 1 2 1 1 | 35 13 | (-) 467 | -0.003359 |
| 6 4 1 2 | 1 1 2 1 | 3 7 | (+) 609 | 0.004710 |
| 6 4 1 2 | 1 1 2 1 | 3 7 | (-) 609 | -0.004247 |
| 6 4 1 2 | 1 1 3 1 | 5 7 | (+) 611 | -0.010085 |
| 1 4 6 2 | 1 1 1 1 | 18 7 | (-) 624 | 0.008722 |
| 1 4 6 2 | 2 1 1 1 | 19 7 | (-) 625 | -0.004399 |
| 6 1 1 3 | 1 1 2 1 | 3 8 | (+) 632 | -0.003425 |
| 6 1 1 3 | 1 1 3 1 | 5 8 | (+) 634 | 0.011419 |
| 1 1 6 3 | 1 1 1 1 | 18 8 | (-) 647 | -0.004622 |
| 6 7 1 5 | 2 2 3 2 | 6 16 | (-) 819 | -0.005672 |
| 5 7 2 5 | 1 2 1 2 | 7 16 | (-) 820 | -0.004976 |
| 5 7 2 5 | 3 2 1 2 | 9 16 | (+) 822 | 0.005778 |
| 5 7 2 5 | 4 2 1 2 | 10 16 | (-) 823 | -0.004690 |
| 2 7 5 5 | 2 2 2 2 | 17 16 | (-) 830 | -0.005920 |
| 1 7 6 5 | 1 2 1 2 | 18 16 | (-) 831 | 0.009216 |
| 1 7 6 5 | 2 2 1 2 | 19 16 | (+) 832 | 0.004049 |
| 1 7 6 5 | 4 2 1 2 | 21 16 | (-) 834 | -0.004123 |
| 6 8 1 6 | 1 1 3 1 | 5 17 | (-) 841 | 0.003611 |
| 6 5 1 7 | 2 2 3 1 | 6 19 | (-) 888 | 0.003888 |
| 6 5 1 7 | 1 6 2 1 | 3 23 | (-) 977 | 0.003972 |
| 5 5 2 7 | 2 1 1 1 | 8 18 | (-) 867 | 0.003597 |
| 5 5 2 7 | 1 2 1 1 | 7 19 | (-) 889 | 0.003727 |
| 5 5 2 7 | 2 2 1 1 | 8 19 | (-) 890 | 0.004291 |
| 5 5 2 7 | 4 2 1 1 | 10 19 | (-) 892 | 0.004036 |
| 1 5 6 7 | 1 1 1 1 | 18 18 | (-) 877 | -0.005041 |
| 1 5 6 7 | 1 2 1 1 | 18 19 | (-) 900 | -0.004976 |
| 1 5 6 7 | 4 2 1 1 | 21 19 | (+) 903 | -0.005379 |
| 1 5 6 7 | 4 2 1 1 | 21 19 | (-) 903 | 0.004582 |
| 1 5 6 7 | 1 3 1 1 | 18 20 | (-) 923 | 0.003417 |
| 1 5 6 7 | 3 3 1 1 | 20 20 | (-) 925 | -0.003272 |
| 7 1 1 2 | 1 2 2 1 | 3 8 | (+) 1161 | 0.004710 |
| 7 1 1 2 | 1 2 2 1 | 3 8 | (-) 1161 | -0.004247 |
| 7 1 1 2 | 1 2 3 1 | 5 8 | (+) 1163 | -0.010085 |
| 7 1 1 2 | 1 3 2 1 | 3 9 | (+) 1184 | -0.003425 |
| 7 1 1 2 | 1 3 3 1 | 5 9 | (+) 1186 | 0.011419 |
| 3 1 5 2 | 2 2 2 1 | 17 8 | (-) 1175 | 0.008722 |
| 3 1 5 2 | 2 3 2 1 | 17 9 | (-) 1198 | -0.004622 |
| 4 1 6 2 | 1 2 1 1 | 18 8 | (-) 1176 | -0.004399 |
| 7 6 1 5 | 2 2 3 2 | 6 16 | (-) 1348 | -0.005672 |
| 5 6 3 5 | 1 2 1 2 | 8 16 | (+) 1350 | 0.005778 |
| 5 6 3 5 | 2 2 1 2 | 9 16 | (-) 1351 | 0.004690 |
| 5 6 3 5 | 5 2 1 2 | 12 16 | (-) 1354 | -0.004976 |
| 3 6 5 5 | 2 2 2 2 | 17 16 | (-) 1359 | 0.009216 |
| 4 6 6 5 | 1 2 1 2 | 18 16 | (+) 1360 | 0.004049 |
| 1 6 7 5 | 2 2 1 2 | 20 16 | (-) 1362 | 0.004123 |
| 1 6 7 5 | 5 2 1 2 | 23 16 | (-) 1365 | -0.005920 |
| 7 5 1 6 | 1 1 3 1 | 5 17 | (-) 1370 | 0.003611 |
| 7 5 1 6 | 1 2 2 1 | 3 18 | (-) 1391 | 0.003972 |
| 7 5 1 6 | 2 4 3 1 | 6 20 | (-) 1440 | 0.003888 |
| 8 5 2 6 | 1 3 1 1 | 7 19 | (-) 1418 | 0.003597 |
| 8 5 2 6 | 1 4 1 1 | 7 20 | (-) 1441 | 0.004291 |
| 5 5 3 6 | 2 4 1 1 | 9 20 | (-) 1443 | -0.004036 |
| 5 5 3 6 | 5 4 1 1 | 12 20 | (-) 1446 | 0.003727 |
| 3 5 5 6 | 2 3 2 1 | 17 19 | (-) 1428 | -0.005041 |
| 3 5 5 6 | 2 4 2 1 | 17 20 | (-) 1451 | -0.004976 |
| 3 5 5 6 | 2 5 2 1 | 17 21 | (-) 1474 | -0.003417 |
| 1 5 7 6 | 2 4 1 1 | 20 20 | (-) 1454 | -0.004582 |
| 1 5 7 6 | 1 5 1 1 | 19 21 | (-) 1476 | 0.003272 |
| 4 1 5 1 | 1 5 2 3 | 9 15 | (+) 1717 | 0.003867 |
| 8 2 1 2 | 1 2 1 1 | 1 17 | (+) 1735 | -0.003623 |
| 8 5 1 5 | 1 1 2 2 | 2 26 | (-) 1853 | 0.005528 |
| 8 5 1 5 | 1 6 3 2 | 3 31 | (-) 1919 | -0.003533 |
| 7 5 2 5 | 1 2 1 2 | 4 27 | (-) 1868 | 0.003607 |
| 6 5 3 5 | 1 1 1 2 | 6 26 | (+) 1857 | 0.003715 |
| 6 5 3 5 | 1 1 1 2 | 6 26 | (-) 1857 | 0.007991 |
| 6 5 3 5 | 2 1 1 2 | 7 26 | (+) 1858 | -0.004925 |
| 6 5 3 5 | 1 2 1 2 | 6 27 | (-) 1870 | 0.004042 |
| 6 5 3 5 | 2 5 1 2 | 7 30 | (+) 1910 | 0.003572 |
| 6 5 3 5 | 2 6 1 2 | 7 31 | (-) 1923 | 0.005528 |
| 4 5 5 5 | 1 1 1 2 | 8 26 | (-) 1859 | 0.004873 |
| 4 5 5 5 | 1 2 2 2 | 9 27 | (-) 1873 | 0.011906 |
| 3 5 6 5 | 2 6 1 1 | 11 25 | (-) 1849 | 0.003533 |
| 3 5 6 5 | 2 2 1 2 | 11 27 | (+) 1875 | -0.010555 |
| 3 5 6 5 | 2 2 1 2 | 11 27 | (-) 1875 | 0.007192 |
| 3 5 6 5 | 2 6 1 2 | 11 31 | (-) 1927 | 0.004873 |
| 2 5 7 5 | 2 6 1 2 | 13 31 | (-) 1929 | 0.007991 |
| 8 6 1 6 | 1 2 1 1 | 1 33 | (-) 1943 | 0.007192 |
| 8 6 1 6 | 1 2 3 1 | 3 33 | (-) 1945 | 0.011906 |
| 4 6 5 6 | 1 1 2 1 | 9 32 | (-) 1938 | 0.003607 |
| 3 6 6 6 | 2 1 1 1 | 11 32 | (-) 1940 | -0.004042 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9903
Printed all single excitations greater than 0.199345
Printed all double excitations greater than 0.003235
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -198.3338660161
Total MP2 energy: -198.6907564781
Total CC2 energy: -198.6917687576
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 1.4561973 | 39.62514 | 319598.367 | 98.49 |
| ^1Ag | 2 | 1.4759678 | 40.16313 | 323937.494 | 96.72 |
| ^1Ag | 3 | 1.5907741 | 43.28717 | 349134.556 | 97.19 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 1.3132868 | 35.73635 | 288233.137 | 99.64 |
| ^3Ag | 2 | 1.4015765 | 38.13884 | 307610.490 | 99.53 |
| ^3Ag | 3 | 1.4369662 | 39.10184 | 315377.630 | 99.18 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.6952168 | 18.91781 | 152582.451 | 98.12 |
| ^1B3u | 2 | 1.2729965 | 34.64000 | 279390.437 | 97.35 |
| ^1B3u | 3 | 1.7358878 | 47.23591 | 380983.331 | 98.25 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.6275747 | 17.07718 | 137736.730 | 99.38 |
| ^3B3u | 2 | 1.2388468 | 33.71074 | 271895.437 | 99.13 |
| ^3B3u | 3 | 1.7049688 | 46.39456 | 374197.389 | 99.47 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.6952168 | 18.91781 | 152582.451 | 98.12 |
| ^1B2u | 2 | 1.2729965 | 34.64000 | 279390.437 | 97.35 |
| ^1B2u | 3 | 1.7358878 | 47.23591 | 380983.331 | 98.25 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.6275747 | 17.07718 | 137736.730 | 99.38 |
| ^3B2u | 2 | 1.2388468 | 33.71074 | 271895.437 | 99.13 |
| ^3B2u | 3 | 1.7049688 | 46.39456 | 374197.389 | 99.47 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 1.4447819 | 39.31452 | 317092.978 | 98.46 |
| ^1B1g | 2 | 1.4561973 | 39.62514 | 319598.366 | 98.29 |
| ^1B1g | 3 | 1.7695110 | 48.15084 | 388362.767 | 96.88 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 1.4015768 | 38.13885 | 307610.553 | 99.53 |
| ^3B1g | 2 | 1.4454791 | 39.33349 | 317245.987 | 99.42 |
| ^3B1g | 3 | 1.7450997 | 47.48658 | 383005.114 | 98.76 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 1.1784228 | 32.06651 | 258633.901 | 97.86 |
| ^1B1u | 2 | 1.2679367 | 34.50231 | 278279.930 | 98.34 |
| ^1B1u | 3 | 1.3793899 | 37.53511 | 302741.084 | 97.78 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 1.0745593 | 29.24025 | 235838.499 | 99.42 |
| ^3B1u | 2 | 1.1685662 | 31.79830 | 256470.628 | 99.55 |
| ^3B1u | 3 | 1.2244989 | 33.32031 | 268746.451 | 99.45 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 1.1779080 | 32.05251 | 258520.926 | 97.15 |
| ^1B2g | 2 | 1.2754977 | 34.70806 | 279939.386 | 98.16 |
| ^1B2g | 3 | 1.4434075 | 39.27712 | 316791.321 | 97.95 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 1.1174864 | 30.40835 | 245259.915 | 99.17 |
| ^3B2g | 2 | 1.2644183 | 34.40657 | 277507.729 | 99.40 |
| ^3B2g | 3 | 1.3933564 | 37.91516 | 305806.390 | 99.34 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 1.1779080 | 32.05251 | 258520.926 | 97.15 |
| ^1B3g | 2 | 1.2754977 | 34.70806 | 279939.386 | 98.16 |
| ^1B3g | 3 | 1.4434075 | 39.27712 | 316791.321 | 97.95 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 1.1174864 | 30.40835 | 245259.915 | 99.17 |
| ^3B3g | 2 | 1.2644183 | 34.40657 | 277507.729 | 99.40 |
| ^3B3g | 3 | 1.3933564 | 37.91516 | 305806.390 | 99.34 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 1.2632666 | 34.37523 | 277254.961 | 98.40 |
| ^1Au | 2 | 1.2679367 | 34.50231 | 278279.934 | 98.34 |
| ^1Au | 3 | 1.9549265 | 53.19625 | 429056.759 | 96.86 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 1.2244990 | 33.32031 | 268746.463 | 99.45 |
| ^3Au | 2 | 1.2641673 | 34.39974 | 277452.658 | 99.38 |
| ^3Au | 3 | 1.9308873 | 52.54212 | 423780.783 | 98.79 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -197.2355714393
2 ^1Ag -197.2158009205
3 ^1Ag -197.1009946557
1 ^3Ag -197.3784819419
2 ^3Ag -197.2901922256
3 ^3Ag -197.2548025315
1 ^1B3u -197.9965519519
2 ^1B3u -197.4187722491
3 ^1B3u -196.9558809607
1 ^3B3u -198.0641940349
2 ^3B3u -197.4529219823
3 ^3B3u -196.9867999852
1 ^1B2u -197.9965519519
2 ^1B2u -197.4187722491
3 ^1B2u -196.9558809607
1 ^3B2u -198.0641940349
2 ^3B2u -197.4529219823
3 ^3B2u -196.9867999852
1 ^1B1g -197.2469868303
2 ^1B1g -197.2355714406
3 ^1B1g -196.9222577744
1 ^3B1g -197.2901919381
2 ^3B1g -197.2462896702
3 ^3B1g -196.9466690408
1 ^1B1u -197.5133459847
2 ^1B1u -197.4238320924
3 ^1B1u -197.3123788735
1 ^3B1u -197.6172094827
2 ^3B1u -197.5232025810
3 ^3B1u -197.4672698156
1 ^1B2g -197.5138607398
2 ^1B2g -197.4162710517
3 ^1B2g -197.2483612802
1 ^3B2g -197.5742823522
2 ^3B2g -197.4273504967
3 ^3B2g -197.2984123114
1 ^1B3g -197.5138607398
2 ^1B3g -197.4162710517
3 ^1B3g -197.2483612802
1 ^3B3g -197.5742823522
2 ^3B3g -197.4273504967
3 ^3B3g -197.2984123114
1 ^1Au -197.4285021933
2 ^1Au -197.4238320710
3 ^1Au -196.7368423051
1 ^3Au -197.4672697640
2 ^3Au -197.4276014193
3 ^3Au -196.7608814189
Total SCF energy: -198.3338660161
Total RSTAR energy: -198.6917687576
Total CCSD energy: -198.6993660224
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 1.4334553 | 39.00630 | 314607.071 | 82.77 |
| ^1Ag | 2 | 1.4473276 | 39.38379 | 317651.693 | 93.87 |
| ^1Ag | 3 | 1.5355614 | 41.78475 | 337016.767 | 14.35 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 1.3098407 | 35.64258 | 287476.800 | 99.59 |
| ^3Ag | 2 | 1.3991904 | 38.07391 | 307086.802 | 99.50 |
| ^3Ag | 3 | 1.4287437 | 38.87809 | 313572.990 | 98.99 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.6952966 | 18.91998 | 152599.963 | 97.77 |
| ^1B3u | 2 | 1.2686800 | 34.52254 | 278443.079 | 96.37 |
| ^1B3u | 3 | 1.7303526 | 47.08529 | 379768.491 | 97.72 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.6264188 | 17.04572 | 137483.031 | 99.31 |
| ^3B3u | 2 | 1.2334569 | 33.56407 | 270712.490 | 98.93 |
| ^3B3u | 3 | 1.6989583 | 46.23101 | 372878.253 | 99.35 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.6952966 | 18.91998 | 152599.963 | 97.77 |
| ^1B2u | 2 | 1.2686800 | 34.52254 | 278443.079 | 96.37 |
| ^1B2u | 3 | 1.7303526 | 47.08529 | 379768.491 | 97.72 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.6264188 | 17.04572 | 137483.031 | 99.31 |
| ^3B2u | 2 | 1.2334569 | 33.56407 | 270712.490 | 98.93 |
| ^3B2u | 3 | 1.6989583 | 46.23101 | 372878.253 | 99.35 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 1.4429152 | 39.26372 | 316683.281 | 98.18 |
| ^1B1g | 2 | 1.4473276 | 39.38379 | 317651.699 | 90.98 |
| ^1B1g | 3 | 1.5355613 | 41.78475 | 337016.757 | 8.65 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 1.3991909 | 38.07392 | 307086.895 | 99.50 |
| ^3B1g | 2 | 1.4323790 | 38.97702 | 314370.856 | 95.67 |
| ^3B1g | 3 | 1.5003874 | 40.82762 | 329296.959 | 44.30 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 1.1781378 | 32.05876 | 258571.348 | 97.40 |
| ^1B1u | 2 | 1.2664970 | 34.46314 | 277963.960 | 97.99 |
| ^1B1u | 3 | 1.3801675 | 37.55627 | 302911.742 | 97.37 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 1.0719260 | 29.16859 | 235260.565 | 99.35 |
| ^3B1u | 2 | 1.1656183 | 31.71809 | 255823.651 | 99.52 |
| ^3B1u | 3 | 1.2227104 | 33.27164 | 268353.909 | 99.41 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 1.1698778 | 31.83399 | 256758.495 | 95.63 |
| ^1B2g | 2 | 1.2703974 | 34.56927 | 278819.990 | 97.41 |
| ^1B2g | 3 | 1.4393818 | 39.16757 | 315907.794 | 97.20 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 1.1125630 | 30.27438 | 244179.342 | 98.97 |
| ^3B2g | 2 | 1.2588971 | 34.25633 | 276295.972 | 99.24 |
| ^3B2g | 3 | 1.3899871 | 37.82347 | 305066.893 | 99.19 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 1.1698778 | 31.83399 | 256758.495 | 95.63 |
| ^1B3g | 2 | 1.2703974 | 34.56927 | 278819.990 | 97.41 |
| ^1B3g | 3 | 1.4393818 | 39.16757 | 315907.794 | 97.20 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 1.1125630 | 30.27438 | 244179.342 | 98.97 |
| ^3B3g | 2 | 1.2588971 | 34.25633 | 276295.972 | 99.24 |
| ^3B3g | 3 | 1.3899871 | 37.82347 | 305066.893 | 99.19 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 1.2614393 | 34.32551 | 276853.930 | 98.07 |
| ^1Au | 2 | 1.2664970 | 34.46314 | 277963.960 | 97.99 |
| ^1Au | 3 | 1.8496364 | 50.33117 | 405948.269 | 3.51 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 1.2227106 | 33.27165 | 268353.966 | 99.41 |
| ^3Au | 2 | 1.2613374 | 34.32274 | 276831.560 | 99.30 |
| ^3Au | 3 | 1.8547263 | 50.46967 | 407065.377 | 22.50 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -197.2659107199
2 ^1Ag -197.2520384015
3 ^1Ag -197.1638046334
1 ^3Ag -197.3895253305
2 ^3Ag -197.3001755879
3 ^3Ag -197.2706223420
1 ^1B3u -198.0040694266
2 ^1B3u -197.4306859957
3 ^1B3u -196.9690134428
1 ^3B3u -198.0729472357
2 ^3B3u -197.4659091499
3 ^3B3u -197.0004076771
1 ^1B2u -198.0040694266
2 ^1B2u -197.4306859957
3 ^1B2u -196.9690134428
1 ^3B2u -198.0729472357
2 ^3B2u -197.4659091499
3 ^3B2u -197.0004076771
1 ^1B1g -197.2564508107
2 ^1B1g -197.2520383728
3 ^1B1g -197.1638046786
1 ^3B1g -197.3001751646
2 ^3B1g -197.2669869968
3 ^3B1g -197.1989786671
1 ^1B1u -197.5212282650
2 ^1B1u -197.4328690202
3 ^1B1u -197.3191985600
1 ^3B1u -197.6274400065
2 ^3B1u -197.5337476941
3 ^3B1u -197.4766556336
1 ^1B2g -197.5294882273
2 ^1B2g -197.4289686605
3 ^1B2g -197.2599841887
1 ^3B2g -197.5868030660
2 ^3B2g -197.4404689343
3 ^3B2g -197.3093789687
1 ^1B3g -197.5294882273
2 ^1B3g -197.4289686605
3 ^1B3g -197.2599841887
1 ^3B3g -197.5868030660
2 ^3B3g -197.4404689343
3 ^3B3g -197.3093789687
1 ^1Au -197.4379266906
2 ^1Au -197.4328690202
3 ^1Au -196.8497295974
1 ^3Au -197.4766553735
2 ^3Au -197.4380286133
3 ^3Au -196.8446396764
Total SCF energy: -198.3338660161
Total RSTAR energy: -198.6993660224
Total CC3 energy: -198.7032915418
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 1.3787313 | 37.51719 | 302596.546 | 45.86 |
| ^1Ag | 2 | 1.3853897 | 37.69837 | 304057.885 | 16.38 |
| ^1Ag | 3 | 1.4624511 | 39.79532 | 320970.909 | 92.89 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 1.3110214 | 35.67471 | 287735.943 | 99.57 |
| ^3Ag | 2 | 1.3996671 | 38.08688 | 307191.421 | 99.46 |
| ^3Ag | 3 | 1.4306490 | 38.92994 | 313991.166 | 98.88 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.6969985 | 18.96629 | 152973.489 | 97.61 |
| ^1B3u | 2 | 1.2693001 | 34.53941 | 278579.172 | 95.82 |
| ^1B3u | 3 | 1.7297545 | 47.06901 | 379637.223 | 97.48 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.6281262 | 17.09218 | 137857.771 | 99.26 |
| ^3B3u | 2 | 1.2342514 | 33.58569 | 270886.875 | 98.78 |
| ^3B3u | 3 | 1.6984511 | 46.21721 | 372766.925 | 99.28 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.6969985 | 18.96629 | 152973.489 | 97.61 |
| ^1B2u | 2 | 1.2693001 | 34.53941 | 278579.172 | 95.82 |
| ^1B2u | 3 | 1.7297545 | 47.06901 | 379637.223 | 97.48 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.6281262 | 17.09218 | 137857.771 | 99.26 |
| ^3B2u | 2 | 1.2342514 | 33.58569 | 270886.875 | 98.78 |
| ^3B2u | 3 | 1.6984511 | 46.21721 | 372766.925 | 99.28 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 1.3853829 | 37.69819 | 304056.389 | 9.95 |
| ^1B1g | 2 | 1.4436468 | 39.28363 | 316843.846 | 98.04 |
| ^1B1g | 3 | 1.4624511 | 39.79532 | 320970.911 | 88.53 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 1.3438606 | 36.56831 | 294943.314 | 17.90 |
| ^3B1g | 2 | 1.3996695 | 38.08694 | 307191.939 | 99.46 |
| ^3B1g | 3 | 1.4484308 | 39.41381 | 317893.806 | 98.05 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 1.1796422 | 32.09970 | 258901.537 | 97.13 |
| ^1B1u | 2 | 1.2670435 | 34.47801 | 278083.895 | 97.80 |
| ^1B1u | 3 | 1.3806742 | 37.57006 | 303022.962 | 97.00 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 1.0732348 | 29.20420 | 235547.799 | 99.30 |
| ^3B1u | 2 | 1.1663950 | 31.73922 | 255994.118 | 99.47 |
| ^3B1u | 3 | 1.2231276 | 33.28300 | 268445.478 | 99.35 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 1.1716578 | 31.88243 | 257149.162 | 94.93 |
| ^1B2g | 2 | 1.2723060 | 34.62121 | 279238.878 | 97.02 |
| ^1B2g | 3 | 1.4400981 | 39.18706 | 316064.996 | 96.75 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 1.1146582 | 30.33139 | 244639.195 | 98.82 |
| ^3B2g | 2 | 1.2609450 | 34.31206 | 276745.441 | 99.13 |
| ^3B2g | 3 | 1.3907312 | 37.84372 | 305230.223 | 99.05 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 1.1716578 | 31.88243 | 257149.162 | 94.93 |
| ^1B3g | 2 | 1.2723060 | 34.62121 | 279238.878 | 97.02 |
| ^1B3g | 3 | 1.4400981 | 39.18706 | 316064.996 | 96.75 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 1.1146582 | 30.33139 | 244639.195 | 98.82 |
| ^3B3g | 2 | 1.2609450 | 34.31206 | 276745.441 | 99.13 |
| ^3B3g | 3 | 1.3907312 | 37.84372 | 305230.223 | 99.05 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 1.2619531 | 34.33949 | 276966.682 | 97.88 |
| ^1Au | 2 | 1.2670437 | 34.47801 | 278083.939 | 97.80 |
| ^1Au | 3 | 1.7439023 | 47.45400 | 382742.315 | 0.93 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 1.2231262 | 33.28296 | 268445.162 | 99.35 |
| ^3Au | 2 | 1.2618562 | 34.33685 | 276945.412 | 99.22 |
| ^3Au | 3 | 1.7508528 | 47.64313 | 384267.772 | 4.81 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -197.3245602190
2 ^1Ag -197.3179018669
3 ^1Ag -197.2408404611
1 ^3Ag -197.3922701113
2 ^3Ag -197.3036244300
3 ^3Ag -197.2726425093
1 ^1B3u -198.0062930343
2 ^1B3u -197.4339914293
3 ^1B3u -196.9735370629
1 ^3B3u -198.0751653132
2 ^3B3u -197.4690401127
3 ^3B3u -197.0048404430
1 ^1B2u -198.0062930343
2 ^1B2u -197.4339914293
3 ^1B2u -196.9735370629
1 ^3B2u -198.0751653132
2 ^3B2u -197.4690401127
3 ^3B2u -197.0048404430
1 ^1B1g -197.3179086832
2 ^1B1g -197.2596447416
3 ^1B1g -197.2408404512
1 ^3B1g -197.3594309087
2 ^3B1g -197.3036220685
3 ^3B1g -197.2548607734
1 ^1B1u -197.5236493323
2 ^1B1u -197.4362480776
3 ^1B1u -197.3226173227
1 ^3B1u -197.6300567914
2 ^3B1u -197.5368965075
3 ^3B1u -197.4801639357
1 ^1B2g -197.5316337395
2 ^1B2g -197.4309855843
3 ^1B2g -197.2631934453
1 ^3B2g -197.5886333434
2 ^3B2g -197.4423465215
3 ^3B2g -197.3125603037
1 ^1B3g -197.5316337395
2 ^1B3g -197.4309855843
3 ^1B3g -197.2631934453
1 ^3B3g -197.5886333434
2 ^3B3g -197.4423465215
3 ^3B3g -197.3125603037
1 ^1Au -197.4413384752
2 ^1Au -197.4362478755
3 ^1Au -196.9593892223
1 ^3Au -197.4801653756
2 ^3Au -197.4414353863
3 ^3Au -196.9524387313
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 1528.814 273.073
Date and time (Linux) : Wed Oct 9 09:48:57 2019
Host name : nazare070.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 25 minutes 29 seconds
Total wall time used in DALTON: 4 minutes 33 seconds
Date and time (Linux) : Wed Oct 9 09:48:57 2019
Host name : nazare070.cluster
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