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BSE-PES/Data/diatomics/F2/DZ/f2_f2-15.out
Pierre-Francois Loos 6ff9ad3d11 revision
2020-03-20 00:05:50 +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 09:40:53 2019
Host name : nazare090.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 1.500
*******************************************************************
*********** 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 0.75000000 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 0.7500000000
F / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -0.7500000000
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: 0.793766 0.000000
Max interatomic separation is 0.7938 Angstrom ( 1.5000 Bohr)
between atoms 2 and 1, "F _2" and "F _1".
Min YX interatomic separation is 0.7938 Angstrom ( 1.5000 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 0.793766
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 5.985107 0.000000 1.000000 0.000000
IC 5.985107 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 84439.43 MHz ( 2.816596 cm-1)
@ Nuclear repulsion energy : 54.000000000000 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: 0.06 seconds
Total wall time used in HERMIT: 0.03 seconds
.----------------------------------.
| End of Integral Section (HERMIT) |
`----------------------------------'
.--------------------------------------------.
| Starting in Wave Function Section (SIRIUS) |
`--------------------------------------------'
NCCEXCI for singlet: 3 3 3 3 3 3 3 3
NCCEXCI for triplet: 3 3 3 3 3 3 3 3
*** Output from Huckel module :
Using EWMO model: F
Using EHT model: T
Number of Huckel orbitals each symmetry: 3 1 1 0 3 1 1 0
Huckel EHT eigenvalues for symmetry : 1
-26.464415 -2.228977 -0.659057
Huckel EHT eigenvalues for symmetry : 2
-0.944098
Huckel EHT eigenvalues for symmetry : 3
-0.944098
Huckel EHT eigenvalues for symmetry : 5
-26.438796 -1.277077 -0.302077
Huckel EHT eigenvalues for symmetry : 6
-0.515902
Huckel EHT eigenvalues for symmetry : 7
-0.515902
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Oct 9 09:40:54 2019
Host name : nazare090.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 -196.672446279 5.33D+00 -1.97D+02 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.969308
@ MULPOP F _1 0.00; F _2 0.00;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -197.473963903 1.18D+00 -8.02D-01 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.959214
@ MULPOP F _1 0.00; F _2 0.00;
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 3 -197.529583954 3.88D-01 -5.56D-02 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.972028
@ MULPOP F _1 0.00; F _2 0.00;
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 4 -197.534869544 4.92D-02 -5.29D-03 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.968299
@ MULPOP F _1 -0.00; F _2 -0.00;
-----------------------------------------------------------------------------
@ 5 -197.535016122 4.94D-03 -1.47D-04 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.968664
@ MULPOP F _1 0.00; F _2 0.00;
-----------------------------------------------------------------------------
@ 6 -197.535017395 6.03D-04 -1.27D-06 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.968626
@ MULPOP F _1 -0.00; F _2 -0.00;
-----------------------------------------------------------------------------
@ 7 -197.535017419 6.65D-05 -2.32D-08 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.968629
@ MULPOP F _1 0.00; F _2 0.00;
-----------------------------------------------------------------------------
@ 8 -197.535017419 1.81D-06 -1.55D-10 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.968628
@ MULPOP F _1 0.00; F _2 0.00;
-----------------------------------------------------------------------------
@ 9 -197.535017419 2.62D-07 0.00D+00 3 1 1 0 2 1 1 0
@ *** DIIS converged in 9 iterations !
@ Converged SCF energy, gradient: -197.535017418864 2.62D-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 -26.38039806 -2.60800626 -1.02538000 1.18730887 1.52614270
3.35848786 5.02631964 7.78601106
2 B3u -1.19978199 1.22914003 3.46497583
3 B2u -1.19978199 1.22914003 3.46497583
4 B1g 3.35848786
5 B1u -26.37395913 -1.24494137 0.87480033 1.91296708 2.83182355
4.35757524 6.10058398 8.60956462
6 B2g -0.36032407 1.51674563 5.67416135
7 B3g -0.36032407 1.51674563 5.67416135
8 Au 4.35757524
E(LUMO) : 0.87480033 au (symmetry 5)
- E(HOMO) : -0.36032407 au (symmetry 6)
------------------------------------------
gap : 1.23512440 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.028 0.007
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep Ag in D2h )
@ Total charge of molecule: 0
@ Final HF energy: -197.535017418864
@ Nuclear repulsion: 54.000000000000
@ Electronic energy: -251.535017418864
@ Final gradient norm: 0.000000262070
Date and time (Linux) : Wed Oct 9 09:40:54 2019
Host name : nazare090.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 0.7076 -0.0123 -0.0157 0.1524 -0.3712 0.0000 0.2335
2 F :s 0.0064 0.6522 0.2158 0.5296 -1.5862 0.0000 0.5458
3 F :s -0.0022 -0.2156 0.2366 -0.3200 1.9521 -0.0000 -0.6886
4 F :pz -0.0034 -0.3788 0.6636 -0.5326 -0.4206 -0.0000 -0.4083
5 F :pz 0.0026 0.1501 -0.1297 1.2529 0.3740 0.0000 0.6816
6 F :dxx -0.0010 -0.0082 0.0063 0.0072 -0.0828 -0.3285 0.3372
7 F :dyy -0.0010 -0.0082 0.0063 0.0072 -0.0828 0.3285 0.3372
8 F :dzz -0.0006 0.0226 -0.0227 0.0499 -0.1023 0.0000 -0.3419
Orbital 8
1 F :s 0.4876
2 F :s 3.1744
3 F :s -1.1738
4 F :pz -0.1564
5 F :pz 0.0892
6 F :dxx -0.5253
7 F :dyy -0.5253
8 F :dzz -0.6479
Molecular orbitals for symmetry species 2 (B3u)
------------------------------------------------
Orbital 1 2 3
1 F :px 0.7016 -0.8350 0.3794
2 F :px -0.1230 0.9973 -0.2396
3 F :dxz -0.0457 0.0753 0.6009
Molecular orbitals for symmetry species 3 (B2u)
------------------------------------------------
Orbital 1 2 3
1 F :py 0.7016 -0.8350 0.3794
2 F :py -0.1230 0.9973 -0.2396
3 F :dyz -0.0457 0.0753 0.6009
Molecular orbitals for symmetry species 4 (B1g)
------------------------------------------------
Orbital 1
1 F :dxy 0.6571
Molecular orbitals for symmetry species 5 (B1u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :s 0.7088 -0.0017 0.0544 0.1055 0.6873 0.0000 -0.2840
2 F :s 0.0079 0.6432 -0.2265 0.1243 2.7317 0.0000 -1.2133
3 F :s -0.0048 0.1721 -3.8708 -1.3975 -8.2805 -0.0000 -1.3086
4 F :pz -0.0063 0.3081 0.0361 1.1289 -0.1943 0.0000 1.6911
5 F :pz 0.0036 -0.0881 2.4372 -0.3415 2.7426 0.0000 0.1563
6 F :dxx -0.0007 0.0050 0.0119 -0.0191 0.1264 -0.3853 0.2949
7 F :dyy -0.0007 0.0050 0.0119 -0.0191 0.1264 0.3853 0.2949
8 F :dzz 0.0006 -0.0146 -0.0001 0.1770 0.0346 -0.0000 -0.7011
Orbital 8
1 F :s 0.0214
2 F :s 1.6942
3 F :s 2.8639
4 F :pz 0.7198
5 F :pz -1.5329
6 F :dxx -0.6432
7 F :dyy -0.6432
8 F :dzz -0.8125
Molecular orbitals for symmetry species 6 (B2g)
------------------------------------------------
Orbital 1 2 3
1 F :px 0.7910 0.9296 -0.3837
2 F :px 0.1938 -1.7041 -0.1990
3 F :dxz 0.0085 0.0336 1.0622
Molecular orbitals for symmetry species 7 (B3g)
------------------------------------------------
Orbital 1 2 3
1 F :py 0.7910 0.9296 -0.3837
2 F :py 0.1938 -1.7041 -0.1990
3 F :dyz 0.0085 0.0336 1.0622
Molecular orbitals for symmetry species 8 (Au )
------------------------------------------------
Orbital 1
1 F :dxy 0.7706
Total CPU time used in SIRIUS : 0.06 seconds
Total wall time used in SIRIUS : 0.01 seconds
Date and time (Linux) : Wed Oct 9 09:40:54 2019
Host name : nazare090.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 : -197.8786165393341605
Iter. 1: Coupled cluster CC2 energy : -197.8785188416734968
Iter. 2: Coupled cluster CC2 energy : -197.8794847062958695
Iter. 3: Coupled cluster CC2 energy : -197.8795489697644712
Iter. 4: Coupled cluster CC2 energy : -197.8795468976678364
Iter. 5: Coupled cluster CC2 energy : -197.8795469826463602
Iter. 6: Coupled cluster CC2 energy : -197.8795469821472750
CC2 energy converged to within 0.10D-07 is -197.879546982147
Final 2-norm of the CC vector function: 4.82459041D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -197.5350174189
Total MP2 energy: -197.8786165393
Total CC2 energy: -197.8795469821
+--------------------------------------------+
! 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 1.3619879307 37.0615768710
2 1.4948842301 40.6778691359
3 1.6391786663 44.6043204782
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -196.517559051469448
@@ 1 2 -196.384662752002043
@@ 1 3 -196.240368315818387
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 37.0616 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8593 %
Double Excitation Contribution : 1.1407 %
||T1||/||T2|| : 9.3092
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 | | 0.699763 |
| 7 7 | 1 1 | 34 | | -0.699763 |
+-----------------------------------------------------------------------------+
| 3 6 7 2 | 1 1 1 1 | 35 19 | 1887 | -0.022345 |
| 2 7 6 3 | 1 1 1 1 | 33 21 | 1822 | 0.022345 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9901
Printed all single excitations greater than 0.198856
Printed all double excitations greater than 0.021361
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 40.6779 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0924 %
Double Excitation Contribution : 1.9076 %
||T1||/||T2|| : 7.1708
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 | | 0.284873 |
| 5 5 | 1 2 | 26 | | 0.431079 |
| 6 6 | 1 1 | 32 | | 0.581209 |
| 7 7 | 1 1 | 34 | | 0.581209 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 34 32 | 593 | 0.028817 |
| 3 2 7 6 | 1 1 1 1 | 35 33 | 1901 | -0.027982 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9717
Printed all single excitations greater than 0.198083
Printed all double excitations greater than 0.027623
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 44.6043 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2156 %
Double Excitation Contribution : 2.7844 %
||T1||/||T2|| : 5.9088
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 | | -0.252119 |
| 3 3 | 1 1 | 18 | | -0.252119 |
| 5 5 | 1 2 | 26 | | 0.810411 |
| 6 6 | 1 1 | 32 | | -0.282334 |
| 7 7 | 1 1 | 34 | | -0.282334 |
+-----------------------------------------------------------------------------+
| 6 5 6 5 | 1 1 1 2 | 32 26 | 522 | 0.040231 |
| 7 5 7 5 | 1 1 1 2 | 34 26 | 587 | 0.040231 |
| 5 5 1 1 | 2 1 3 3 | 14 13 | 1377 | 0.041134 |
| 1 5 5 1 | 2 1 2 3 | 29 13 | 1692 | -0.035042 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9744
Printed all single excitations greater than 0.197196
Printed all double excitations greater than 0.033373
--------------------------
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 1.2426820270 33.8150980871
2 1.3090473990 35.6209917237
3 1.5265301334 41.5389979687
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -196.636864955163759
@@ 1 2 -196.570499583128992
@@ 1 3 -196.353016848722774
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 33.8151 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.7074 %
Double Excitation Contribution (+/-): 0.1231 % / 0.1695 %
||T1||/||T2|| : 18.4597
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 | | 0.667756 |
| 7 7 | 1 1 | 34 | | 0.667756 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 34 32 | (+) 593 | 0.012996 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9444
Printed all single excitations greater than 0.199707
Printed all double excitations greater than 0.010819
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 35.6210 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6121 %
Double Excitation Contribution (+/-): 0.1189 % / 0.2690 %
||T1||/||T2|| : 16.0259
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 | | -0.695827 |
| 7 7 | 1 1 | 34 | | 0.695827 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 34 32 | (-) 593 | -0.015874 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9842
Printed all single excitations greater than 0.199612
Printed all double excitations greater than 0.012456
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 41.5390 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3231 %
Double Excitation Contribution (+/-): 0.1976 % / 0.4793 %
||T1||/||T2|| : 12.1134
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 | | 0.496081 |
| 5 5 | 1 2 | 26 | | 0.824260 |
+-----------------------------------------------------------------------------+
| 6 5 6 5 | 1 1 1 2 | 32 26 | (-) 522 | 0.018448 |
| 7 5 7 5 | 1 1 1 2 | 34 26 | (-) 587 | 0.018448 |
| 5 5 1 1 | 2 1 3 3 | 14 13 | (-) 1377 | 0.016707 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9625
Printed all single excitations greater than 0.199322
Printed all double excitations greater than 0.016455
*******************************************************************************
--------------------------
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. 5
Start vector guessed from diagonal
... selected element no. 18
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7859166714 21.3858805021
2 1.5786898002 42.9583347021
3 1.7134161817 46.6244260316
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -197.093630310760375
@@ 2 2 -196.300857181930354
@@ 2 3 -196.166130800454823
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.3859 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9068 %
Double Excitation Contribution : 2.0932 %
||T1||/||T2|| : 6.8391
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 | | 0.987117 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 1 1 1 2 | 1 26 | 576 | -0.033176 |
| 2 5 1 5 | 1 1 2 2 | 3 26 | 578 | -0.029709 |
| 1 5 2 5 | 5 1 1 2 | 11 26 | 586 | -0.047724 |
| 5 5 6 5 | 3 6 1 1 | 19 25 | 571 | -0.031469 |
| 5 5 6 5 | 1 1 1 2 | 17 26 | 592 | 0.051430 |
| 5 5 6 5 | 3 1 1 2 | 19 26 | 594 | 0.047068 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9922
Printed all single excitations greater than 0.197896
Printed all double excitations greater than 0.028936
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 42.9583 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4086 %
Double Excitation Contribution : 1.5914 %
||T1||/||T2|| : 7.8638
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 | | 0.970505 |
+-----------------------------------------------------------------------------+
| 5 5 6 5 | 1 1 1 2 | 17 26 | 592 | -0.029522 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9710
Printed all single excitations greater than 0.198402
Printed all double excitations greater than 0.025230
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 46.6244 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3886 %
Double Excitation Contribution : 1.6114 %
||T1||/||T2|| : 7.8139
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 | | 0.972759 |
+-----------------------------------------------------------------------------+
| 6 1 5 1 | 2 2 1 2 | 14 7 | 152 | -0.033322 |
| 6 1 1 5 | 2 3 1 1 | 2 25 | 1658 | 0.043586 |
| 6 1 1 5 | 1 4 1 1 | 1 26 | 1680 | 0.030383 |
| 2 1 5 5 | 2 3 2 1 | 17 25 | 1673 | -0.028646 |
| 1 1 6 5 | 5 3 1 1 | 22 25 | 1678 | 0.029897 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9757
Printed all single excitations greater than 0.198382
Printed all double excitations greater than 0.025388
*******************************************************************************
--------------------------
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. 5
Start vector guessed from diagonal
... selected element no. 18
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7448568485 20.2685858862
2 1.5156914089 41.2440612715
3 1.6774142226 45.6447628903
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -197.134690133639452
@@ 2 2 -196.363855573239420
@@ 2 3 -196.202132759550835
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.2686 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3219 %
Double Excitation Contribution (+/-): 0.2150 % / 0.4631 %
||T1||/||T2|| : 12.1024
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 17 | | 0.990748 |
+-----------------------------------------------------------------------------+
| 5 5 6 5 | 1 1 1 2 | 17 26 | (-) 592 | -0.026935 |
| 5 5 6 5 | 3 1 1 2 | 19 26 | (+) 594 | 0.022346 |
| 5 5 6 5 | 3 1 1 2 | 19 26 | (-) 594 | -0.022780 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9916
Printed all single excitations greater than 0.199321
Printed all double excitations greater than 0.016469
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 41.2441 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4697 %
Double Excitation Contribution (+/-): 0.1676 % / 0.3627 %
||T1||/||T2|| : 13.6956
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 | | 0.980903 |
+-----------------------------------------------------------------------------+
| 1 1 6 5 | 1 2 1 2 | 18 29 | (-) 1766 | -0.014583 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9810
Printed all single excitations greater than 0.199469
Printed all double excitations greater than 0.014564
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 45.6448 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5107 %
Double Excitation Contribution (+/-): 0.1403 % / 0.3490 %
||T1||/||T2|| : 14.2609
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 | | 0.969183 |
+-----------------------------------------------------------------------------+
| 6 1 1 5 | 2 3 1 1 | 2 25 | (-) 1658 | -0.019073 |
| 6 1 1 5 | 1 4 1 1 | 1 26 | (-) 1680 | -0.014690 |
| 1 1 6 5 | 5 3 1 1 | 22 25 | (-) 1678 | -0.014409 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9696
Printed all single excitations greater than 0.199510
Printed all double excitations greater than 0.013990
*******************************************************************************
--------------------------
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. 5
Start vector guessed from diagonal
... selected element no. 19
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7859166714 21.3858805021
2 1.5786898002 42.9583347021
3 1.7134161817 46.6244260316
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -197.093630310760346
@@ 3 2 -196.300857181930354
@@ 3 3 -196.166130800454766
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.3859 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9068 %
Double Excitation Contribution : 2.0932 %
||T1||/||T2|| : 6.8391
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 | | 0.987117 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 2 3 3 2 | 6 28 | 627 | 0.047068 |
| 1 5 3 5 | 1 2 1 2 | 8 27 | 606 | -0.031469 |
| 1 5 3 5 | 1 3 1 2 | 8 28 | 629 | 0.051430 |
| 7 5 5 5 | 1 2 1 2 | 13 27 | 611 | -0.029709 |
| 7 5 5 5 | 1 2 2 2 | 15 27 | 613 | -0.033176 |
| 5 5 7 5 | 6 2 1 2 | 23 27 | 621 | -0.047724 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9922
Printed all single excitations greater than 0.197896
Printed all double excitations greater than 0.028936
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 42.9583 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4086 %
Double Excitation Contribution : 1.5914 %
||T1||/||T2|| : 7.8638
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 | | 0.970505 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 1 3 1 2 | 8 28 | 629 | -0.029522 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9710
Printed all single excitations greater than 0.198402
Printed all double excitations greater than 0.025230
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 46.6244 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3886 %
Double Excitation Contribution : 1.6114 %
||T1||/||T2|| : 7.8139
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 | | 0.972759 |
+-----------------------------------------------------------------------------+
| 7 1 5 1 | 2 2 1 2 | 14 7 | 152 | -0.033322 |
| 7 1 1 5 | 2 3 1 1 | 2 25 | 1658 | 0.043586 |
| 7 1 1 5 | 1 4 1 1 | 1 26 | 1680 | 0.029897 |
| 3 1 5 5 | 2 3 2 1 | 17 25 | 1673 | -0.028646 |
| 1 1 7 5 | 4 3 1 1 | 22 25 | 1678 | 0.030383 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9757
Printed all single excitations greater than 0.198382
Printed all double excitations greater than 0.025388
*******************************************************************************
--------------------------
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. 5
Start vector guessed from diagonal
... selected element no. 19
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7448568485 20.2685858862
2 1.5156914089 41.2440612715
3 1.6774142226 45.6447628903
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -197.134690133639452
@@ 3 2 -196.363855573239448
@@ 3 3 -196.202132759550807
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.2686 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3219 %
Double Excitation Contribution (+/-): 0.2150 % / 0.4631 %
||T1||/||T2|| : 12.1024
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 18 | | 0.990748 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 2 3 3 2 | 6 28 | (-) 627 | -0.022780 |
| 1 5 3 5 | 1 3 1 2 | 8 28 | (-) 629 | -0.026935 |
| 7 5 6 6 | 1 5 1 1 | 10 21 | (+) 1075 | -0.022346 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9916
Printed all single excitations greater than 0.199321
Printed all double excitations greater than 0.016469
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 41.2441 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4697 %
Double Excitation Contribution (+/-): 0.1676 % / 0.3627 %
||T1||/||T2|| : 13.6956
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 | | 0.980903 |
+-----------------------------------------------------------------------------+
| 5 1 3 5 | 1 4 1 2 | 8 31 | (-) 1802 | -0.014583 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9810
Printed all single excitations greater than 0.199469
Printed all double excitations greater than 0.014564
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 45.6448 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5107 %
Double Excitation Contribution (+/-): 0.1403 % / 0.3490 %
||T1||/||T2|| : 14.2609
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 | | 0.969183 |
+-----------------------------------------------------------------------------+
| 7 1 1 5 | 2 3 1 1 | 2 25 | (-) 1658 | -0.019073 |
| 7 1 1 5 | 1 4 1 1 | 1 26 | (-) 1680 | -0.014409 |
| 1 1 7 5 | 4 3 1 1 | 22 25 | (-) 1678 | -0.014690 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9696
Printed all single excitations greater than 0.199510
Printed all double excitations greater than 0.013990
*******************************************************************************
--------------------------
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. 4
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.3496011652 36.7245158373
2 1.3619878203 37.0615738683
3 1.8439502592 50.1764389676
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -196.529945816917888
@@ 4 2 -196.517559161815910
@@ 4 3 -196.035596722929796
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 36.7245 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7732 %
Double Excitation Contribution : 1.2268 %
||T1||/||T2|| : 8.9730
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 | | 0.697685 |
| 7 6 | 1 1 | 10 | | -0.697679 |
+-----------------------------------------------------------------------------+
| 7 2 5 1 | 1 2 2 3 | 15 6 | 130 | 0.009584 |
| 8 2 6 1 | 1 2 1 3 | 17 6 | 132 | -0.004704 |
| 5 2 7 1 | 2 2 1 3 | 19 6 | 134 | 0.005036 |
| 7 1 5 2 | 1 1 2 1 | 15 7 | 153 | 0.009008 |
| 7 1 5 2 | 1 2 2 1 | 15 8 | 176 | -0.004627 |
| 7 1 5 2 | 1 4 2 1 | 15 10 | 222 | 0.009008 |
| 8 1 6 2 | 1 1 1 1 | 17 7 | 155 | -0.004582 |
| 8 1 6 2 | 1 4 1 1 | 17 10 | 224 | -0.004582 |
| 5 1 7 2 | 2 1 1 1 | 19 7 | 157 | 0.006109 |
| 5 1 7 2 | 2 4 1 1 | 19 10 | 226 | 0.006109 |
| 3 6 1 5 | 2 1 3 2 | 6 15 | 328 | -0.009584 |
| 4 6 2 5 | 1 1 1 2 | 7 15 | 329 | 0.004627 |
| 1 6 3 5 | 2 1 1 2 | 9 15 | 331 | 0.009007 |
| 1 6 3 5 | 5 1 1 2 | 12 15 | 334 | -0.009007 |
| 8 6 6 5 | 1 1 1 2 | 17 15 | 339 | 0.007890 |
| 5 6 7 5 | 3 1 1 2 | 20 15 | 342 | 0.010239 |
| 5 6 7 5 | 6 1 1 2 | 23 15 | 345 | -0.010239 |
| 3 5 1 6 | 2 2 3 1 | 6 18 | 397 | 0.004704 |
| 3 5 1 6 | 2 4 3 1 | 6 20 | 443 | -0.005036 |
| 1 5 3 6 | 2 2 1 1 | 9 18 | 400 | -0.004582 |
| 1 5 3 6 | 5 2 1 1 | 12 18 | 403 | 0.004582 |
| 1 5 3 6 | 2 4 1 1 | 9 20 | 446 | 0.006109 |
| 1 5 3 6 | 5 4 1 1 | 12 20 | 449 | -0.006109 |
| 7 5 5 6 | 1 1 2 1 | 15 17 | 383 | 0.010240 |
| 7 5 5 6 | 1 2 2 1 | 15 18 | 406 | -0.007890 |
| 7 5 5 6 | 1 5 2 1 | 15 21 | 475 | 0.010240 |
| 8 5 6 6 | 1 1 1 1 | 17 17 | 385 | -0.006105 |
| 8 5 6 6 | 1 5 1 1 | 17 21 | 477 | -0.006105 |
| 5 5 7 6 | 2 1 1 1 | 19 17 | 387 | 0.007086 |
| 5 5 7 6 | 3 2 1 1 | 20 18 | 411 | -0.006105 |
| 5 5 7 6 | 6 2 1 1 | 23 18 | 414 | 0.006105 |
| 5 5 7 6 | 3 4 1 1 | 20 20 | 457 | 0.007086 |
| 5 5 7 6 | 6 4 1 1 | 23 20 | 460 | -0.007086 |
| 5 5 7 6 | 2 5 1 1 | 19 21 | 479 | 0.007086 |
| 4 1 1 1 | 1 1 2 2 | 2 6 | 596 | 0.004767 |
| 3 1 2 1 | 1 1 1 2 | 4 6 | 598 | -0.004767 |
| 4 5 1 5 | 1 6 2 1 | 2 25 | 843 | -0.005842 |
| 4 5 1 5 | 1 1 1 2 | 1 26 | 855 | 0.007612 |
| 4 5 1 5 | 1 1 2 2 | 2 26 | 856 | 0.009992 |
| 4 5 1 5 | 1 2 3 2 | 3 27 | 870 | 0.010642 |
| 4 5 1 5 | 1 6 3 2 | 3 31 | 922 | 0.004767 |
| 3 5 2 5 | 2 2 1 2 | 5 27 | 872 | -0.004853 |
| 2 5 3 5 | 1 1 1 2 | 6 26 | 860 | 0.012813 |
| 2 5 3 5 | 1 2 1 2 | 6 27 | 873 | 0.005842 |
| 2 5 3 5 | 1 6 1 2 | 6 31 | 925 | -0.007612 |
| 2 5 3 5 | 2 6 1 2 | 7 31 | 926 | -0.009992 |
| 8 5 5 5 | 1 1 1 2 | 8 26 | 862 | 0.010591 |
| 8 5 5 5 | 1 2 2 2 | 9 27 | 876 | -0.018196 |
| 7 5 6 5 | 2 6 1 1 | 11 25 | 852 | 0.004767 |
| 7 5 6 5 | 2 2 1 2 | 11 27 | 878 | -0.018196 |
| 7 5 6 5 | 2 6 1 2 | 11 31 | 930 | -0.010591 |
| 6 5 7 5 | 2 5 1 1 | 13 24 | 841 | 0.005842 |
| 6 5 7 5 | 2 6 1 2 | 13 31 | 932 | -0.012812 |
| 4 6 1 6 | 1 2 1 1 | 1 33 | 946 | 0.018195 |
| 4 6 1 6 | 1 2 3 1 | 3 33 | 948 | 0.018195 |
| 8 6 5 6 | 1 1 1 1 | 8 32 | 940 | -0.010642 |
| 7 6 6 6 | 1 1 1 1 | 10 32 | 942 | 0.004853 |
| 7 6 6 6 | 2 1 1 1 | 11 32 | 943 | 0.005842 |
| 3 6 5 1 | 2 1 2 3 | 17 5 | 1093 | -0.006463 |
| 1 6 7 1 | 2 1 1 2 | 20 3 | 1050 | 0.005245 |
| 1 6 7 1 | 5 1 1 2 | 23 3 | 1053 | -0.005245 |
| 1 6 7 1 | 2 1 1 3 | 20 5 | 1096 | 0.006094 |
| 1 6 7 1 | 5 1 1 3 | 23 5 | 1099 | -0.006094 |
| 7 2 1 5 | 1 2 3 2 | 5 17 | 1357 | 0.006463 |
| 7 1 1 6 | 1 1 2 1 | 3 18 | 1378 | 0.005245 |
| 7 1 1 6 | 1 1 3 1 | 5 18 | 1380 | 0.006094 |
| 7 1 1 6 | 1 4 2 1 | 3 21 | 1447 | 0.005245 |
| 7 1 1 6 | 1 4 3 1 | 5 21 | 1449 | 0.006094 |
| 1 1 7 6 | 1 1 1 1 | 19 18 | 1394 | -0.006050 |
| 1 1 7 6 | 2 3 1 1 | 20 20 | 1441 | -0.006050 |
| 1 1 7 6 | 5 3 1 1 | 23 20 | 1444 | 0.006050 |
| 1 1 7 6 | 1 4 1 1 | 19 21 | 1463 | -0.006050 |
| 8 5 1 1 | 1 6 1 2 | 1 12 | 1657 | -0.012207 |
| 8 5 1 1 | 1 5 1 3 | 1 17 | 1722 | -0.012995 |
| 7 5 2 1 | 2 4 1 2 | 5 10 | 1635 | -0.017185 |
| 7 5 2 1 | 2 3 1 3 | 5 15 | 1700 | -0.008035 |
| 7 5 2 1 | 1 4 1 3 | 4 16 | 1712 | 0.014271 |
| 7 5 2 1 | 2 5 1 3 | 5 17 | 1726 | -0.013477 |
| 6 5 3 1 | 2 5 1 2 | 7 11 | 1650 | 0.012995 |
| 6 5 3 1 | 1 3 1 3 | 6 15 | 1701 | -0.010914 |
| 6 5 3 1 | 2 3 1 3 | 7 15 | 1702 | 0.007833 |
| 6 5 3 1 | 1 4 1 3 | 6 16 | 1714 | 0.014271 |
| 6 5 3 1 | 1 5 1 3 | 6 17 | 1727 | 0.012207 |
| 6 5 3 1 | 2 5 1 3 | 7 17 | 1728 | -0.014332 |
| 4 5 5 1 | 1 5 1 3 | 8 17 | 1729 | 0.014071 |
| 3 5 6 1 | 2 3 1 2 | 11 9 | 1628 | 0.008035 |
| 3 5 6 1 | 1 4 1 2 | 10 10 | 1640 | -0.014270 |
| 3 5 6 1 | 2 5 1 2 | 11 11 | 1654 | 0.014331 |
| 2 5 7 1 | 1 3 1 2 | 12 9 | 1629 | 0.010914 |
| 2 5 7 1 | 2 3 1 2 | 13 9 | 1630 | -0.007833 |
| 2 5 7 1 | 1 4 1 2 | 12 10 | 1642 | -0.014270 |
| 2 5 7 1 | 1 5 1 2 | 12 11 | 1655 | -0.014071 |
| 2 5 7 1 | 2 5 1 2 | 13 11 | 1656 | 0.013476 |
| 2 5 7 1 | 1 3 1 3 | 12 15 | 1707 | 0.017185 |
| 8 1 1 5 | 1 1 2 2 | 2 28 | 1866 | 0.007986 |
| 8 1 1 5 | 1 5 1 2 | 1 32 | 1917 | -0.008097 |
| 8 1 1 5 | 1 5 2 2 | 2 32 | 1918 | 0.004979 |
| 7 1 2 5 | 2 5 1 1 | 5 27 | 1856 | -0.009841 |
| 6 1 3 5 | 1 4 1 1 | 6 26 | 1844 | 0.005587 |
| 6 1 3 5 | 2 4 1 1 | 7 26 | 1845 | 0.008098 |
| 6 1 3 5 | 2 5 1 1 | 7 27 | 1858 | -0.008986 |
| 6 1 3 5 | 1 1 1 2 | 6 28 | 1870 | 0.008907 |
| 6 1 3 5 | 2 1 1 2 | 7 28 | 1871 | -0.009639 |
| 6 1 3 5 | 2 5 1 2 | 7 32 | 1923 | 0.013408 |
| 4 1 5 5 | 1 4 1 1 | 8 26 | 1846 | -0.004980 |
| 4 1 5 5 | 1 1 1 2 | 8 28 | 1872 | 0.008907 |
| 4 1 5 5 | 1 1 2 2 | 9 28 | 1873 | -0.010871 |
| 2 1 7 5 | 2 4 1 1 | 13 26 | 1851 | -0.013407 |
| 2 1 7 5 | 2 4 1 2 | 13 31 | 1916 | -0.005587 |
| 2 1 7 5 | 1 5 1 2 | 12 32 | 1928 | 0.008987 |
| 8 2 1 6 | 1 1 1 1 | 1 33 | 1930 | 0.009842 |
| 8 2 1 6 | 1 2 1 1 | 1 34 | 1943 | 0.010871 |
| 8 2 1 6 | 1 2 2 1 | 2 34 | 1944 | -0.008906 |
| 8 2 1 6 | 1 2 3 1 | 3 34 | 1945 | 0.009639 |
| 4 2 5 6 | 1 1 2 1 | 9 33 | 1938 | -0.007987 |
| 2 2 7 6 | 2 1 1 1 | 13 33 | 1942 | -0.008906 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9920
Printed all single excitations greater than 0.198769
Printed all double excitations greater than 0.004430
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 37.0616 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6931 %
Double Excitation Contribution : 1.3069 %
||T1||/||T2|| : 8.6901
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 | | 0.699170 |
| 7 6 | 1 1 | 10 | | 0.699179 |
+-----------------------------------------------------------------------------+
| 7 2 5 1 | 1 2 2 3 | 15 6 | 130 | 0.009635 |
| 8 2 6 1 | 1 2 1 3 | 17 6 | 132 | 0.004723 |
| 5 2 7 1 | 2 2 1 3 | 19 6 | 134 | -0.005053 |
| 7 1 5 2 | 1 1 2 1 | 15 7 | 153 | 0.008770 |
| 7 1 5 2 | 1 2 2 1 | 15 8 | 176 | -0.004650 |
| 7 1 5 2 | 1 4 2 1 | 15 10 | 222 | 0.009015 |
| 8 1 6 2 | 1 1 1 1 | 17 7 | 155 | 0.004587 |
| 5 1 7 2 | 2 1 1 1 | 19 7 | 157 | -0.006103 |
| 5 1 7 2 | 2 4 1 1 | 19 10 | 226 | -0.005805 |
| 3 6 1 5 | 2 1 3 2 | 6 15 | 328 | 0.009635 |
| 4 6 2 5 | 1 1 1 2 | 7 15 | 329 | -0.004650 |
| 1 6 3 5 | 2 1 1 2 | 9 15 | 331 | -0.009015 |
| 1 6 3 5 | 5 1 1 2 | 12 15 | 334 | 0.008770 |
| 7 6 5 5 | 1 1 2 2 | 15 15 | 337 | 0.006660 |
| 8 6 6 5 | 1 1 1 2 | 17 15 | 339 | -0.007942 |
| 5 6 7 5 | 3 1 1 2 | 20 15 | 342 | -0.010281 |
| 5 6 7 5 | 6 1 1 2 | 23 15 | 345 | 0.007298 |
| 3 5 1 6 | 2 2 3 1 | 6 18 | 397 | 0.004723 |
| 3 5 1 6 | 2 4 3 1 | 6 20 | 443 | -0.005053 |
| 1 5 3 6 | 5 2 1 1 | 12 18 | 403 | 0.004587 |
| 1 5 3 6 | 2 4 1 1 | 9 20 | 446 | 0.005805 |
| 1 5 3 6 | 5 4 1 1 | 12 20 | 449 | -0.006103 |
| 7 5 5 6 | 1 1 2 1 | 15 17 | 383 | 0.007298 |
| 7 5 5 6 | 1 2 2 1 | 15 18 | 406 | -0.007942 |
| 7 5 5 6 | 1 5 2 1 | 15 21 | 475 | 0.010280 |
| 8 5 6 6 | 1 1 1 1 | 17 17 | 385 | 0.006127 |
| 8 5 6 6 | 1 2 1 1 | 17 18 | 408 | -0.005180 |
| 8 5 6 6 | 1 3 1 1 | 17 19 | 431 | -0.007989 |
| 8 5 6 6 | 1 4 1 1 | 17 20 | 454 | 0.005558 |
| 5 5 7 6 | 2 1 1 1 | 19 17 | 387 | -0.007109 |
| 5 5 7 6 | 1 2 1 1 | 18 18 | 409 | -0.007988 |
| 5 5 7 6 | 2 2 1 1 | 19 18 | 410 | 0.005558 |
| 5 5 7 6 | 6 2 1 1 | 23 18 | 414 | 0.006127 |
| 5 5 7 6 | 2 3 1 1 | 19 19 | 433 | 0.008898 |
| 5 5 7 6 | 1 4 1 1 | 18 20 | 455 | 0.008898 |
| 5 5 7 6 | 6 4 1 1 | 23 20 | 460 | -0.007109 |
| 4 5 1 5 | 1 1 1 2 | 1 26 | 855 | -0.007668 |
| 4 5 1 5 | 1 1 2 2 | 2 26 | 856 | -0.010051 |
| 4 5 1 5 | 1 2 3 2 | 3 27 | 870 | -0.010718 |
| 4 5 1 5 | 1 6 3 2 | 3 31 | 922 | 0.004786 |
| 3 5 2 5 | 2 2 1 2 | 5 27 | 872 | 0.004878 |
| 2 5 3 5 | 1 1 1 2 | 6 26 | 860 | -0.013356 |
| 2 5 3 5 | 1 2 1 2 | 6 27 | 873 | -0.005866 |
| 2 5 3 5 | 1 6 1 2 | 6 31 | 925 | -0.007668 |
| 2 5 3 5 | 2 6 1 2 | 7 31 | 926 | -0.010052 |
| 8 5 5 5 | 1 1 1 2 | 8 26 | 862 | -0.010621 |
| 8 5 5 5 | 1 2 2 2 | 9 27 | 876 | 0.022753 |
| 7 5 6 5 | 2 6 1 1 | 11 25 | 852 | -0.004786 |
| 7 5 6 5 | 2 2 1 2 | 11 27 | 878 | 0.017951 |
| 7 5 6 5 | 2 6 1 2 | 11 31 | 930 | -0.010621 |
| 6 5 7 5 | 2 6 1 2 | 13 31 | 932 | -0.013356 |
| 4 6 1 6 | 1 2 1 1 | 1 33 | 946 | 0.017949 |
| 4 6 1 6 | 1 2 3 1 | 3 33 | 948 | 0.022752 |
| 8 6 5 6 | 1 1 1 1 | 8 32 | 940 | -0.010718 |
| 7 6 6 6 | 1 1 1 1 | 10 32 | 942 | 0.004878 |
| 7 6 6 6 | 2 1 1 1 | 11 32 | 943 | 0.005866 |
| 7 6 1 1 | 1 1 2 2 | 3 3 | 1033 | 0.004850 |
| 3 6 5 1 | 2 1 2 3 | 17 5 | 1093 | 0.006499 |
| 1 6 7 1 | 2 1 1 2 | 20 3 | 1050 | -0.005269 |
| 1 6 7 1 | 2 1 1 3 | 20 5 | 1096 | -0.006120 |
| 7 2 1 5 | 1 2 3 2 | 5 17 | 1357 | 0.006499 |
| 7 1 1 6 | 1 4 2 1 | 3 21 | 1447 | 0.005269 |
| 7 1 1 6 | 1 4 3 1 | 5 21 | 1449 | 0.006120 |
| 1 1 7 6 | 1 1 1 1 | 19 18 | 1394 | 0.006086 |
| 1 1 7 6 | 5 3 1 1 | 23 20 | 1444 | 0.006086 |
| 8 5 1 1 | 1 6 1 2 | 1 12 | 1657 | 0.011919 |
| 8 5 1 1 | 1 5 1 3 | 1 17 | 1722 | -0.013233 |
| 7 5 2 1 | 2 4 1 2 | 5 10 | 1635 | 0.017555 |
| 7 5 2 1 | 2 3 1 3 | 5 15 | 1700 | -0.008200 |
| 7 5 2 1 | 1 4 1 3 | 4 16 | 1712 | 0.014447 |
| 7 5 2 1 | 2 5 1 3 | 5 17 | 1726 | -0.012317 |
| 6 5 3 1 | 2 5 1 2 | 7 11 | 1650 | -0.013233 |
| 6 5 3 1 | 1 3 1 3 | 6 15 | 1701 | -0.011149 |
| 6 5 3 1 | 2 3 1 3 | 7 15 | 1702 | 0.007987 |
| 6 5 3 1 | 1 4 1 3 | 6 16 | 1714 | 0.017572 |
| 6 5 3 1 | 1 5 1 3 | 6 17 | 1727 | 0.011919 |
| 6 5 3 1 | 2 5 1 3 | 7 17 | 1728 | -0.015042 |
| 4 5 5 1 | 1 5 1 3 | 8 17 | 1729 | 0.014362 |
| 3 5 6 1 | 2 3 1 2 | 11 9 | 1628 | -0.008200 |
| 3 5 6 1 | 1 4 1 2 | 10 10 | 1640 | 0.017573 |
| 3 5 6 1 | 2 5 1 2 | 11 11 | 1654 | -0.015041 |
| 2 5 7 1 | 1 3 1 2 | 12 9 | 1629 | -0.011149 |
| 2 5 7 1 | 2 3 1 2 | 13 9 | 1630 | 0.007987 |
| 2 5 7 1 | 1 4 1 2 | 12 10 | 1642 | 0.014447 |
| 2 5 7 1 | 1 5 1 2 | 12 11 | 1655 | 0.014362 |
| 2 5 7 1 | 2 5 1 2 | 13 11 | 1656 | -0.012316 |
| 2 5 7 1 | 1 3 1 3 | 12 15 | 1707 | 0.017555 |
| 8 1 1 5 | 1 1 2 2 | 2 28 | 1866 | -0.008493 |
| 8 1 1 5 | 1 5 1 2 | 1 32 | 1917 | -0.008481 |
| 8 1 1 5 | 1 5 2 2 | 2 32 | 1918 | 0.005236 |
| 7 1 2 5 | 2 5 1 1 | 5 27 | 1856 | 0.007762 |
| 6 1 3 5 | 1 4 1 1 | 6 26 | 1844 | -0.005883 |
| 6 1 3 5 | 2 4 1 1 | 7 26 | 1845 | -0.008481 |
| 6 1 3 5 | 2 5 1 1 | 7 27 | 1858 | 0.009531 |
| 6 1 3 5 | 1 1 1 2 | 6 28 | 1870 | -0.009131 |
| 6 1 3 5 | 2 1 1 2 | 7 28 | 1871 | 0.010150 |
| 6 1 3 5 | 2 5 1 2 | 7 32 | 1923 | 0.014090 |
| 4 1 5 5 | 1 4 1 1 | 8 26 | 1846 | 0.005236 |
| 4 1 5 5 | 1 1 1 2 | 8 28 | 1872 | -0.010059 |
| 4 1 5 5 | 1 1 2 2 | 9 28 | 1873 | 0.012042 |
| 2 1 7 5 | 2 4 1 1 | 13 26 | 1851 | 0.014090 |
| 2 1 7 5 | 2 4 1 2 | 13 31 | 1916 | -0.005883 |
| 2 1 7 5 | 1 5 1 2 | 12 32 | 1928 | 0.009531 |
| 8 2 1 6 | 1 1 1 1 | 1 33 | 1930 | 0.007763 |
| 8 2 1 6 | 1 2 1 1 | 1 34 | 1943 | 0.012042 |
| 8 2 1 6 | 1 2 2 1 | 2 34 | 1944 | -0.009131 |
| 8 2 1 6 | 1 2 3 1 | 3 34 | 1945 | 0.010149 |
| 4 2 5 6 | 1 1 2 1 | 9 33 | 1938 | -0.008494 |
| 2 2 7 6 | 2 1 1 1 | 13 33 | 1942 | -0.010059 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9944
Printed all single excitations greater than 0.198689
Printed all double excitations greater than 0.004573
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 50.1764 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3375 %
Double Excitation Contribution : 2.6625 %
||T1||/||T2|| : 6.0464
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 | | 0.695254 |
| 3 2 | 1 1 | 4 | | 0.695208 |
+-----------------------------------------------------------------------------+
| 6 1 3 5 | 1 1 1 2 | 6 28 | 1870 | -0.039987 |
| 4 1 5 5 | 1 1 1 2 | 8 28 | 1872 | -0.034111 |
| 8 2 1 6 | 1 2 2 1 | 2 34 | 1944 | -0.039991 |
| 2 2 7 6 | 2 1 1 1 | 13 33 | 1942 | -0.034116 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9860
Printed all single excitations greater than 0.197320
Printed all double excitations greater than 0.032634
*******************************************************************************
--------------------------
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. 4
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.3090471392 35.6209846551
2 1.3503721897 36.7454964795
3 1.8177516331 49.4635380876
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -196.570499842897647
@@ 4 2 -196.529174792477733
@@ 4 3 -196.061795349008406
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 35.6210 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6121 %
Double Excitation Contribution (+/-): 0.1189 % / 0.2690 %
||T1||/||T2|| : 16.0258
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 | | 0.695829 |
| 7 6 | 1 1 | 10 | | 0.695825 |
+-----------------------------------------------------------------------------+
| 7 2 5 1 | 1 2 2 3 | 15 6 | (-) 130 | 0.004735 |
| 5 2 7 1 | 1 1 1 2 | 18 3 | (+) 64 | 0.003155 |
| 5 2 7 1 | 1 1 1 3 | 18 5 | (+) 110 | -0.006120 |
| 5 2 7 1 | 2 2 1 3 | 19 6 | (-) 134 | -0.002498 |
| 7 1 5 2 | 1 1 2 1 | 15 7 | (+) 153 | 0.002965 |
| 7 1 5 2 | 1 1 2 1 | 15 7 | (-) 153 | 0.004458 |
| 7 1 5 2 | 1 3 2 1 | 15 9 | (+) 199 | 0.005623 |
| 7 1 5 2 | 1 4 2 1 | 15 10 | (+) 222 | 0.002920 |
| 7 1 5 2 | 1 4 2 1 | 15 10 | (-) 222 | 0.004276 |
| 5 1 7 2 | 2 1 1 1 | 19 7 | (-) 157 | -0.002830 |
| 5 1 7 2 | 2 4 1 1 | 19 10 | (-) 226 | -0.003065 |
| 3 6 1 5 | 2 1 3 2 | 6 15 | (-) 328 | -0.004735 |
| 1 6 3 5 | 1 1 1 2 | 8 15 | (+) 330 | 0.005623 |
| 1 6 3 5 | 2 1 1 2 | 9 15 | (+) 331 | -0.002920 |
| 1 6 3 5 | 2 1 1 2 | 9 15 | (-) 331 | 0.004276 |
| 1 6 3 5 | 5 1 1 2 | 12 15 | (+) 334 | 0.002965 |
| 1 6 3 5 | 5 1 1 2 | 12 15 | (-) 334 | -0.004458 |
| 8 6 6 5 | 1 1 1 2 | 17 15 | (-) 339 | 0.004019 |
| 5 6 7 5 | 1 1 1 2 | 18 15 | (-) 340 | 0.003741 |
| 5 6 7 5 | 3 1 1 2 | 20 15 | (-) 342 | 0.003591 |
| 5 6 7 5 | 6 1 1 2 | 23 15 | (+) 345 | 0.002749 |
| 5 6 7 5 | 6 1 1 2 | 23 15 | (-) 345 | -0.005044 |
| 3 5 1 6 | 1 3 2 1 | 3 19 | (+) 417 | 0.003156 |
| 3 5 1 6 | 1 3 3 1 | 5 19 | (+) 419 | -0.006120 |
| 3 5 1 6 | 2 4 3 1 | 6 20 | (-) 443 | 0.002498 |
| 1 5 3 6 | 2 4 1 1 | 9 20 | (-) 446 | -0.003065 |
| 1 5 3 6 | 5 4 1 1 | 12 20 | (-) 449 | 0.002830 |
| 7 5 5 6 | 1 1 2 1 | 15 17 | (+) 383 | 0.002749 |
| 7 5 5 6 | 1 1 2 1 | 15 17 | (-) 383 | 0.005044 |
| 7 5 5 6 | 1 2 2 1 | 15 18 | (-) 406 | -0.004019 |
| 7 5 5 6 | 1 3 2 1 | 15 19 | (-) 429 | -0.003741 |
| 7 5 5 6 | 1 5 2 1 | 15 21 | (-) 475 | 0.003591 |
| 8 5 6 6 | 1 5 1 1 | 17 21 | (-) 477 | 0.003020 |
| 5 5 7 6 | 3 2 1 1 | 20 18 | (-) 411 | 0.003020 |
| 5 5 7 6 | 3 4 1 1 | 20 20 | (-) 457 | -0.003514 |
| 5 5 7 6 | 2 5 1 1 | 19 21 | (+) 479 | -0.003789 |
| 5 5 7 6 | 2 5 1 1 | 19 21 | (-) 479 | -0.003514 |
| 3 1 2 1 | 2 4 1 3 | 5 14 | (+) 703 | -0.005429 |
| 2 1 3 1 | 2 1 1 3 | 7 11 | (+) 666 | -0.005306 |
| 8 1 5 1 | 1 1 2 3 | 9 11 | (+) 668 | 0.003851 |
| 4 2 1 2 | 1 2 1 1 | 1 17 | (+) 738 | -0.005306 |
| 6 2 7 2 | 1 1 1 1 | 12 16 | (+) 736 | 0.003851 |
| 8 3 5 3 | 1 2 1 1 | 8 19 | (+) 771 | -0.005429 |
| 4 5 1 5 | 1 1 1 2 | 1 26 | (+) 855 | -0.002836 |
| 4 5 1 5 | 1 1 1 2 | 1 26 | (-) 855 | 0.003738 |
| 4 5 1 5 | 1 1 2 2 | 2 26 | (+) 856 | -0.003141 |
| 4 5 1 5 | 1 1 2 2 | 2 26 | (-) 856 | 0.004922 |
| 4 5 1 5 | 1 2 3 2 | 3 27 | (-) 870 | 0.005233 |
| 3 5 2 5 | 1 2 1 2 | 4 27 | (+) 871 | 0.003599 |
| 2 5 3 5 | 1 1 1 2 | 6 26 | (-) 860 | 0.006246 |
| 2 5 3 5 | 2 1 1 2 | 7 26 | (+) 861 | -0.006308 |
| 2 5 3 5 | 1 2 1 2 | 6 27 | (-) 873 | 0.002894 |
| 2 5 3 5 | 1 6 1 2 | 6 31 | (+) 925 | -0.002836 |
| 2 5 3 5 | 1 6 1 2 | 6 31 | (-) 925 | 0.003738 |
| 2 5 3 5 | 2 6 1 2 | 7 31 | (+) 926 | -0.003141 |
| 2 5 3 5 | 2 6 1 2 | 7 31 | (-) 926 | 0.004922 |
| 8 5 5 5 | 1 1 1 2 | 8 26 | (+) 862 | -0.009250 |
| 8 5 5 5 | 1 1 1 2 | 8 26 | (-) 862 | 0.004907 |
| 8 5 5 5 | 1 2 2 2 | 9 27 | (-) 876 | -0.009109 |
| 7 5 6 5 | 2 2 1 2 | 11 27 | (-) 878 | -0.006769 |
| 7 5 6 5 | 2 6 1 2 | 11 31 | (+) 930 | -0.009250 |
| 7 5 6 5 | 2 6 1 2 | 11 31 | (-) 930 | 0.004907 |
| 6 5 7 5 | 2 6 1 2 | 13 31 | (-) 932 | 0.006247 |
| 4 6 1 6 | 1 1 1 1 | 1 32 | (+) 933 | -0.006308 |
| 4 6 1 6 | 1 2 1 1 | 1 33 | (-) 946 | -0.006769 |
| 4 6 1 6 | 1 2 3 1 | 3 33 | (-) 948 | -0.009109 |
| 8 6 5 6 | 1 1 1 1 | 8 32 | (-) 940 | 0.005233 |
| 8 6 5 6 | 1 1 2 1 | 9 32 | (+) 941 | 0.003599 |
| 7 6 6 6 | 2 1 1 1 | 11 32 | (-) 943 | -0.002894 |
| 3 6 5 1 | 2 1 2 3 | 17 5 | (-) 1093 | -0.003199 |
| 1 6 7 1 | 5 1 1 2 | 23 3 | (-) 1053 | -0.002576 |
| 1 6 7 1 | 5 1 1 3 | 23 5 | (-) 1099 | -0.003000 |
| 7 2 1 5 | 1 2 3 2 | 5 17 | (-) 1357 | 0.003199 |
| 7 1 1 6 | 1 1 2 1 | 3 18 | (-) 1378 | 0.002576 |
| 7 1 1 6 | 1 1 3 1 | 5 18 | (-) 1380 | 0.003000 |
| 1 1 7 6 | 2 3 1 1 | 20 20 | (-) 1441 | 0.002987 |
| 1 1 7 6 | 1 4 1 1 | 19 21 | (+) 1463 | 0.002818 |
| 1 1 7 6 | 1 4 1 1 | 19 21 | (-) 1463 | 0.002987 |
| 8 5 1 1 | 1 6 1 2 | 1 12 | (-) 1657 | -0.005781 |
| 8 5 1 1 | 1 5 1 3 | 1 17 | (-) 1722 | 0.006242 |
| 7 5 2 1 | 2 4 1 2 | 5 10 | (+) 1635 | 0.008655 |
| 7 5 2 1 | 2 4 1 2 | 5 10 | (-) 1635 | -0.008195 |
| 7 5 2 1 | 2 3 1 3 | 5 15 | (-) 1700 | 0.003850 |
| 7 5 2 1 | 1 4 1 3 | 4 16 | (-) 1712 | -0.005352 |
| 7 5 2 1 | 2 5 1 3 | 5 17 | (-) 1726 | 0.006156 |
| 6 5 3 1 | 2 5 1 2 | 7 11 | (-) 1650 | 0.006242 |
| 6 5 3 1 | 1 3 1 3 | 6 15 | (+) 1701 | -0.003593 |
| 6 5 3 1 | 1 3 1 3 | 6 15 | (-) 1701 | 0.005218 |
| 6 5 3 1 | 2 3 1 3 | 7 15 | (+) 1702 | 0.002643 |
| 6 5 3 1 | 2 3 1 3 | 7 15 | (-) 1702 | -0.003764 |
| 6 5 3 1 | 1 4 1 3 | 6 16 | (-) 1714 | -0.006922 |
| 6 5 3 1 | 1 5 1 3 | 6 17 | (-) 1727 | -0.005782 |
| 6 5 3 1 | 2 5 1 3 | 7 17 | (-) 1728 | 0.007499 |
| 4 5 5 1 | 1 5 1 3 | 8 17 | (-) 1729 | -0.007030 |
| 3 5 6 1 | 2 3 1 2 | 11 9 | (-) 1628 | 0.003850 |
| 3 5 6 1 | 1 4 1 2 | 10 10 | (-) 1640 | -0.006922 |
| 3 5 6 1 | 2 5 1 2 | 11 11 | (-) 1654 | 0.007498 |
| 2 5 7 1 | 1 3 1 2 | 12 9 | (+) 1629 | -0.003593 |
| 2 5 7 1 | 1 3 1 2 | 12 9 | (-) 1629 | 0.005218 |
| 2 5 7 1 | 2 3 1 2 | 13 9 | (+) 1630 | 0.002643 |
| 2 5 7 1 | 2 3 1 2 | 13 9 | (-) 1630 | -0.003764 |
| 2 5 7 1 | 1 4 1 2 | 12 10 | (-) 1642 | -0.005352 |
| 2 5 7 1 | 1 5 1 2 | 12 11 | (-) 1655 | -0.007029 |
| 2 5 7 1 | 2 5 1 2 | 13 11 | (-) 1656 | 0.006156 |
| 2 5 7 1 | 1 3 1 3 | 12 15 | (+) 1707 | 0.008655 |
| 2 5 7 1 | 1 3 1 3 | 12 15 | (-) 1707 | -0.008195 |
| 8 1 1 5 | 1 1 2 2 | 2 28 | (+) 1866 | -0.003923 |
| 8 1 1 5 | 1 1 2 2 | 2 28 | (-) 1866 | 0.003469 |
| 8 1 1 5 | 1 5 1 2 | 1 32 | (-) 1917 | 0.003656 |
| 7 1 2 5 | 2 5 1 1 | 5 27 | (-) 1856 | -0.004269 |
| 6 1 3 5 | 2 4 1 1 | 7 26 | (-) 1845 | 0.003655 |
| 6 1 3 5 | 2 5 1 1 | 7 27 | (-) 1858 | -0.005283 |
| 6 1 3 5 | 1 1 1 2 | 6 28 | (-) 1870 | 0.003540 |
| 6 1 3 5 | 2 1 1 2 | 7 28 | (-) 1871 | -0.003940 |
| 6 1 3 5 | 2 5 1 2 | 7 32 | (-) 1923 | -0.006005 |
| 4 1 5 5 | 1 1 1 2 | 8 28 | (-) 1872 | 0.004143 |
| 4 1 5 5 | 1 1 2 2 | 9 28 | (+) 1873 | 0.003379 |
| 4 1 5 5 | 1 1 2 2 | 9 28 | (-) 1873 | -0.004974 |
| 2 1 7 5 | 2 4 1 1 | 13 26 | (-) 1851 | -0.006005 |
| 2 1 7 5 | 1 5 1 2 | 12 32 | (-) 1928 | -0.005283 |
| 8 2 1 6 | 1 1 1 1 | 1 33 | (-) 1930 | -0.004269 |
| 8 2 1 6 | 1 2 1 1 | 1 34 | (-) 1943 | -0.004974 |
| 8 2 1 6 | 1 2 2 1 | 2 34 | (-) 1944 | 0.003539 |
| 8 2 1 6 | 1 2 3 1 | 3 34 | (-) 1945 | -0.003940 |
| 4 2 5 6 | 1 1 2 1 | 9 33 | (+) 1938 | -0.003923 |
| 4 2 5 6 | 1 1 2 1 | 9 33 | (-) 1938 | 0.003469 |
| 2 2 7 6 | 2 1 1 1 | 13 33 | (-) 1942 | 0.004142 |
| 3 3 6 7 | 1 2 1 1 | 10 36 | (+) 1978 | -0.003379 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9856
Printed all single excitations greater than 0.199612
Printed all double excitations greater than 0.002491
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 36.7455 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5546 %
Double Excitation Contribution (+/-): 0.1339 % / 0.3115 %
||T1||/||T2|| : 14.9505
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 | | -0.700529 |
| 7 6 | 1 1 | 10 | | 0.700533 |
+-----------------------------------------------------------------------------+
| 7 2 5 1 | 1 2 2 3 | 15 6 | (-) 130 | -0.004818 |
| 5 2 7 1 | 1 1 1 2 | 18 3 | (+) 64 | 0.003359 |
| 5 2 7 1 | 1 1 1 3 | 18 5 | (+) 110 | -0.006890 |
| 7 1 5 2 | 1 1 2 1 | 15 7 | (+) 153 | -0.002976 |
| 7 1 5 2 | 1 1 2 1 | 15 7 | (-) 153 | -0.004375 |
| 7 1 5 2 | 1 3 2 1 | 15 9 | (+) 199 | -0.005906 |
| 7 1 5 2 | 1 4 2 1 | 15 10 | (+) 222 | -0.002976 |
| 7 1 5 2 | 1 4 2 1 | 15 10 | (-) 222 | -0.004375 |
| 5 1 7 2 | 2 1 1 1 | 19 7 | (-) 157 | -0.002887 |
| 5 1 7 2 | 2 4 1 1 | 19 10 | (-) 226 | -0.002887 |
| 3 6 1 5 | 2 1 3 2 | 6 15 | (-) 328 | -0.004818 |
| 1 6 3 5 | 1 1 1 2 | 8 15 | (+) 330 | 0.005906 |
| 1 6 3 5 | 2 1 1 2 | 9 15 | (+) 331 | -0.002976 |
| 1 6 3 5 | 2 1 1 2 | 9 15 | (-) 331 | 0.004375 |
| 1 6 3 5 | 5 1 1 2 | 12 15 | (+) 334 | 0.002976 |
| 1 6 3 5 | 5 1 1 2 | 12 15 | (-) 334 | -0.004375 |
| 7 6 5 5 | 1 1 2 2 | 15 15 | (-) 337 | -0.003329 |
| 8 6 6 5 | 1 1 1 2 | 17 15 | (-) 339 | 0.004128 |
| 5 6 7 5 | 1 1 1 2 | 18 15 | (-) 340 | 0.003816 |
| 5 6 7 5 | 3 1 1 2 | 20 15 | (-) 342 | 0.003649 |
| 5 6 7 5 | 6 1 1 2 | 23 15 | (-) 345 | -0.003649 |
| 3 5 1 6 | 1 3 2 1 | 3 19 | (+) 417 | -0.003359 |
| 3 5 1 6 | 1 3 3 1 | 5 19 | (+) 419 | 0.006890 |
| 1 5 3 6 | 2 4 1 1 | 9 20 | (-) 446 | 0.002887 |
| 1 5 3 6 | 5 4 1 1 | 12 20 | (-) 449 | -0.002887 |
| 7 5 5 6 | 1 1 2 1 | 15 17 | (-) 383 | -0.003649 |
| 7 5 5 6 | 1 2 2 1 | 15 18 | (-) 406 | 0.004128 |
| 7 5 5 6 | 1 3 2 1 | 15 19 | (-) 429 | 0.003816 |
| 7 5 5 6 | 1 5 2 1 | 15 21 | (-) 475 | -0.003649 |
| 8 5 6 6 | 1 3 1 1 | 17 19 | (+) 431 | -0.003144 |
| 8 5 6 6 | 1 3 1 1 | 17 19 | (-) 431 | -0.003988 |
| 8 5 6 6 | 1 4 1 1 | 17 20 | (+) 454 | -0.003598 |
| 8 5 6 6 | 1 4 1 1 | 17 20 | (-) 454 | 0.002776 |
| 5 5 7 6 | 1 2 1 1 | 18 18 | (-) 409 | -0.003988 |
| 5 5 7 6 | 2 2 1 1 | 19 18 | (-) 410 | 0.002776 |
| 5 5 7 6 | 2 3 1 1 | 19 19 | (-) 433 | 0.004449 |
| 5 5 7 6 | 1 4 1 1 | 18 20 | (+) 455 | -0.002859 |
| 5 5 7 6 | 1 4 1 1 | 18 20 | (-) 455 | 0.004449 |
| 3 1 2 1 | 2 4 1 3 | 5 14 | (+) 703 | -0.005830 |
| 2 1 3 1 | 2 1 1 3 | 7 11 | (+) 666 | -0.005576 |
| 8 1 5 1 | 1 1 2 3 | 9 11 | (+) 668 | 0.005032 |
| 4 2 1 2 | 1 2 1 1 | 1 17 | (+) 738 | 0.005576 |
| 6 2 7 2 | 1 1 1 1 | 12 16 | (+) 736 | -0.005032 |
| 8 3 5 3 | 1 2 1 1 | 8 19 | (+) 771 | 0.005830 |
| 4 5 1 5 | 1 6 2 1 | 2 25 | (-) 843 | 0.002933 |
| 4 5 1 5 | 1 1 1 2 | 1 26 | (+) 855 | -0.002900 |
| 4 5 1 5 | 1 1 1 2 | 1 26 | (-) 855 | 0.003822 |
| 4 5 1 5 | 1 1 2 2 | 2 26 | (+) 856 | -0.003203 |
| 4 5 1 5 | 1 1 2 2 | 2 26 | (-) 856 | 0.005017 |
| 4 5 1 5 | 1 2 3 2 | 3 27 | (-) 870 | 0.005344 |
| 3 5 2 5 | 1 2 1 2 | 4 27 | (+) 871 | 0.003671 |
| 2 5 3 5 | 1 1 1 2 | 6 26 | (-) 860 | 0.006683 |
| 2 5 3 5 | 2 1 1 2 | 7 26 | (+) 861 | -0.006626 |
| 2 5 3 5 | 1 2 1 2 | 6 27 | (-) 873 | 0.002933 |
| 2 5 3 5 | 1 6 1 2 | 6 31 | (+) 925 | 0.002901 |
| 2 5 3 5 | 1 6 1 2 | 6 31 | (-) 925 | -0.003822 |
| 2 5 3 5 | 2 6 1 2 | 7 31 | (+) 926 | 0.003203 |
| 2 5 3 5 | 2 6 1 2 | 7 31 | (-) 926 | -0.005017 |
| 8 5 5 5 | 1 1 1 2 | 8 26 | (+) 862 | -0.009841 |
| 8 5 5 5 | 1 1 1 2 | 8 26 | (-) 862 | 0.005069 |
| 8 5 5 5 | 1 2 2 2 | 9 27 | (-) 876 | -0.011533 |
| 7 5 6 5 | 2 2 1 2 | 11 27 | (-) 878 | -0.006742 |
| 7 5 6 5 | 2 6 1 2 | 11 31 | (+) 930 | 0.009841 |
| 7 5 6 5 | 2 6 1 2 | 11 31 | (-) 930 | -0.005069 |
| 6 5 7 5 | 2 5 1 1 | 13 24 | (-) 841 | -0.002933 |
| 6 5 7 5 | 2 6 1 2 | 13 31 | (-) 932 | -0.006683 |
| 4 6 1 6 | 1 1 1 1 | 1 32 | (+) 933 | 0.006626 |
| 4 6 1 6 | 1 2 1 1 | 1 33 | (-) 946 | 0.006742 |
| 4 6 1 6 | 1 2 3 1 | 3 33 | (-) 948 | 0.011533 |
| 8 6 5 6 | 1 1 1 1 | 8 32 | (-) 940 | -0.005344 |
| 8 6 5 6 | 1 1 2 1 | 9 32 | (+) 941 | -0.003671 |
| 7 6 6 6 | 2 1 1 1 | 11 32 | (-) 943 | 0.002933 |
| 3 6 5 1 | 2 1 2 3 | 17 5 | (-) 1093 | -0.003250 |
| 7 2 1 5 | 1 2 3 2 | 5 17 | (-) 1357 | -0.003250 |
| 8 5 1 1 | 1 6 1 2 | 1 12 | (-) 1657 | -0.005835 |
| 8 5 1 1 | 1 5 1 3 | 1 17 | (-) 1722 | -0.006529 |
| 7 5 2 1 | 2 4 1 2 | 5 10 | (+) 1635 | 0.009107 |
| 7 5 2 1 | 2 4 1 2 | 5 10 | (-) 1635 | -0.008636 |
| 7 5 2 1 | 2 3 1 3 | 5 15 | (-) 1700 | -0.004037 |
| 7 5 2 1 | 1 4 1 3 | 4 16 | (-) 1712 | 0.005598 |
| 7 5 2 1 | 2 5 1 3 | 5 17 | (-) 1726 | -0.005839 |
| 6 5 3 1 | 2 5 1 2 | 7 11 | (-) 1650 | 0.006529 |
| 6 5 3 1 | 1 3 1 3 | 6 15 | (+) 1701 | 0.003805 |
| 6 5 3 1 | 1 3 1 3 | 6 15 | (-) 1701 | -0.005484 |
| 6 5 3 1 | 2 3 1 3 | 7 15 | (+) 1702 | -0.002768 |
| 6 5 3 1 | 2 3 1 3 | 7 15 | (-) 1702 | 0.003936 |
| 6 5 3 1 | 1 4 1 3 | 6 16 | (-) 1714 | 0.008742 |
| 6 5 3 1 | 1 5 1 3 | 6 17 | (-) 1727 | 0.005835 |
| 6 5 3 1 | 2 5 1 3 | 7 17 | (-) 1728 | -0.008133 |
| 4 5 5 1 | 1 5 1 3 | 8 17 | (-) 1729 | 0.007370 |
| 3 5 6 1 | 2 3 1 2 | 11 9 | (-) 1628 | 0.004038 |
| 3 5 6 1 | 1 4 1 2 | 10 10 | (-) 1640 | -0.008742 |
| 3 5 6 1 | 2 5 1 2 | 11 11 | (-) 1654 | 0.008132 |
| 2 5 7 1 | 1 3 1 2 | 12 9 | (+) 1629 | -0.003805 |
| 2 5 7 1 | 1 3 1 2 | 12 9 | (-) 1629 | 0.005484 |
| 2 5 7 1 | 2 3 1 2 | 13 9 | (+) 1630 | 0.002768 |
| 2 5 7 1 | 2 3 1 2 | 13 9 | (-) 1630 | -0.003936 |
| 2 5 7 1 | 1 4 1 2 | 12 10 | (-) 1642 | -0.005599 |
| 2 5 7 1 | 1 5 1 2 | 12 11 | (-) 1655 | -0.007370 |
| 2 5 7 1 | 2 5 1 2 | 13 11 | (-) 1656 | 0.005839 |
| 2 5 7 1 | 1 3 1 3 | 12 15 | (+) 1707 | -0.009106 |
| 2 5 7 1 | 1 3 1 3 | 12 15 | (-) 1707 | 0.008635 |
| 8 1 1 5 | 1 1 2 2 | 2 28 | (+) 1866 | -0.004389 |
| 8 1 1 5 | 1 1 2 2 | 2 28 | (-) 1866 | 0.004022 |
| 8 1 1 5 | 1 5 1 2 | 1 32 | (-) 1917 | -0.004075 |
| 7 1 2 5 | 2 5 1 1 | 5 27 | (-) 1856 | -0.003593 |
| 6 1 3 5 | 1 4 1 1 | 6 26 | (-) 1844 | 0.002812 |
| 6 1 3 5 | 2 4 1 1 | 7 26 | (-) 1845 | 0.004075 |
| 6 1 3 5 | 2 5 1 1 | 7 27 | (-) 1858 | -0.005887 |
| 6 1 3 5 | 1 1 1 2 | 6 28 | (-) 1870 | 0.003975 |
| 6 1 3 5 | 2 1 1 2 | 7 28 | (-) 1871 | -0.004490 |
| 6 1 3 5 | 2 5 1 2 | 7 32 | (-) 1923 | 0.006748 |
| 4 1 5 5 | 1 1 1 2 | 8 28 | (-) 1872 | 0.005001 |
| 4 1 5 5 | 1 1 2 2 | 9 28 | (+) 1873 | 0.004253 |
| 4 1 5 5 | 1 1 2 2 | 9 28 | (-) 1873 | -0.005831 |
| 2 1 7 5 | 2 4 1 1 | 13 26 | (-) 1851 | -0.006748 |
| 2 1 7 5 | 2 4 1 2 | 13 31 | (-) 1916 | -0.002812 |
| 2 1 7 5 | 1 5 1 2 | 12 32 | (-) 1928 | 0.005887 |
| 8 2 1 6 | 1 1 1 1 | 1 33 | (-) 1930 | 0.003593 |
| 8 2 1 6 | 1 2 1 1 | 1 34 | (-) 1943 | 0.005831 |
| 8 2 1 6 | 1 2 2 1 | 2 34 | (-) 1944 | -0.003975 |
| 8 2 1 6 | 1 2 3 1 | 3 34 | (-) 1945 | 0.004490 |
| 4 2 5 6 | 1 1 2 1 | 9 33 | (+) 1938 | 0.004389 |
| 4 2 5 6 | 1 1 2 1 | 9 33 | (-) 1938 | -0.004022 |
| 2 2 7 6 | 2 1 1 1 | 13 33 | (-) 1942 | -0.005000 |
| 3 3 6 7 | 1 2 1 1 | 10 36 | (+) 1978 | 0.004253 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9925
Printed all single excitations greater than 0.199554
Printed all double excitations greater than 0.002670
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 49.4635 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0833 %
Double Excitation Contribution (+/-): 0.2714 % / 0.6454 %
||T1||/||T2|| : 10.3963
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 | | 0.695470 |
| 3 2 | 1 1 | 4 | | 0.695459 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 2 1 1 2 | 9 3 | (-) 55 | 0.004347 |
| 1 2 3 1 | 5 1 1 2 | 12 3 | (-) 58 | -0.005741 |
| 8 2 6 1 | 1 1 1 2 | 17 3 | (-) 63 | 0.004104 |
| 5 2 7 1 | 1 1 1 2 | 18 3 | (+) 64 | 0.004045 |
| 5 2 7 1 | 1 1 1 2 | 18 3 | (-) 64 | 0.004519 |
| 5 2 7 1 | 3 1 1 2 | 20 3 | (-) 66 | 0.004083 |
| 5 2 7 1 | 6 1 1 2 | 23 3 | (-) 69 | -0.003865 |
| 5 2 7 1 | 1 1 1 3 | 18 5 | (+) 110 | -0.016905 |
| 3 1 1 2 | 1 1 2 1 | 3 7 | (-) 141 | 0.005741 |
| 3 1 1 2 | 1 4 2 1 | 3 10 | (-) 210 | 0.004347 |
| 1 1 3 2 | 2 3 1 1 | 9 9 | (-) 193 | -0.004007 |
| 1 1 3 2 | 1 4 1 1 | 8 10 | (+) 215 | -0.005574 |
| 1 1 3 2 | 1 4 1 1 | 8 10 | (-) 215 | -0.004007 |
| 7 1 5 2 | 1 3 2 1 | 15 9 | (+) 199 | 0.005375 |
| 1 6 3 5 | 1 1 1 2 | 8 15 | (+) 330 | 0.005375 |
| 3 5 1 6 | 1 1 2 1 | 3 17 | (-) 371 | 0.003865 |
| 3 5 1 6 | 1 2 2 1 | 3 18 | (-) 394 | -0.004104 |
| 3 5 1 6 | 1 3 2 1 | 3 19 | (+) 417 | 0.004045 |
| 3 5 1 6 | 1 3 2 1 | 3 19 | (-) 417 | -0.004519 |
| 3 5 1 6 | 1 3 3 1 | 5 19 | (+) 419 | -0.016906 |
| 3 5 1 6 | 1 5 2 1 | 3 21 | (-) 463 | 0.004083 |
| 4 1 1 1 | 1 1 1 3 | 1 11 | (-) 660 | 0.006067 |
| 3 1 2 1 | 1 5 1 2 | 4 10 | (-) 650 | 0.008273 |
| 3 1 2 1 | 2 4 1 3 | 5 14 | (+) 703 | -0.006415 |
| 3 1 2 1 | 1 5 1 3 | 4 15 | (+) 715 | -0.004526 |
| 3 1 2 1 | 1 5 1 3 | 4 15 | (-) 715 | 0.005047 |
| 3 1 2 1 | 2 5 1 3 | 5 15 | (-) 716 | 0.005021 |
| 2 1 3 1 | 2 4 1 2 | 7 9 | (+) 640 | 0.004489 |
| 2 1 3 1 | 1 5 1 2 | 6 10 | (-) 652 | 0.007403 |
| 2 1 3 1 | 2 1 1 3 | 7 11 | (-) 666 | -0.013033 |
| 8 1 5 1 | 1 1 2 3 | 9 11 | (+) 668 | 0.014666 |
| 8 1 5 1 | 1 1 2 3 | 9 11 | (-) 668 | -0.010593 |
| 8 1 5 1 | 1 5 2 3 | 9 15 | (-) 720 | 0.007404 |
| 7 1 6 1 | 2 5 1 3 | 11 15 | (-) 722 | 0.008274 |
| 6 1 7 1 | 1 4 1 2 | 12 9 | (+) 645 | -0.004526 |
| 6 1 7 1 | 1 4 1 2 | 12 9 | (-) 645 | 0.005047 |
| 6 1 7 1 | 2 4 1 2 | 13 9 | (-) 646 | 0.005021 |
| 6 1 7 1 | 1 4 1 3 | 12 14 | (+) 710 | 0.004489 |
| 4 2 1 2 | 1 2 1 1 | 1 17 | (-) 738 | -0.013034 |
| 2 2 3 2 | 1 1 1 1 | 6 16 | (-) 730 | 0.006067 |
| 6 2 7 2 | 1 1 1 1 | 12 16 | (+) 736 | 0.014667 |
| 6 2 7 2 | 1 1 1 1 | 12 16 | (-) 736 | -0.010593 |
| 8 3 5 3 | 1 2 1 1 | 8 19 | (+) 771 | -0.006415 |
| 2 5 3 5 | 1 1 1 2 | 6 26 | (+) 860 | 0.004383 |
| 2 5 3 5 | 2 1 1 2 | 7 26 | (+) 861 | -0.006102 |
| 8 5 5 5 | 1 1 1 2 | 8 26 | (+) 862 | -0.011992 |
| 7 5 6 5 | 2 6 1 2 | 11 31 | (+) 930 | -0.011993 |
| 6 5 7 5 | 2 6 1 2 | 13 31 | (+) 932 | 0.004383 |
| 4 6 1 6 | 1 1 1 1 | 1 32 | (+) 933 | -0.006102 |
| 8 5 1 1 | 1 6 1 2 | 1 12 | (-) 1657 | -0.006798 |
| 8 5 1 1 | 1 5 1 3 | 1 17 | (-) 1722 | 0.005375 |
| 7 5 2 1 | 2 4 1 2 | 5 10 | (+) 1635 | 0.008554 |
| 7 5 2 1 | 2 4 1 2 | 5 10 | (-) 1635 | -0.008356 |
| 7 5 2 1 | 1 4 1 3 | 4 16 | (-) 1712 | -0.005894 |
| 7 5 2 1 | 2 5 1 3 | 5 17 | (-) 1726 | 0.006864 |
| 6 5 3 1 | 2 5 1 2 | 7 11 | (-) 1650 | 0.005375 |
| 6 5 3 1 | 1 3 1 3 | 6 15 | (+) 1701 | -0.004258 |
| 6 5 3 1 | 1 3 1 3 | 6 15 | (-) 1701 | 0.005276 |
| 6 5 3 1 | 1 4 1 3 | 6 16 | (-) 1714 | -0.005619 |
| 6 5 3 1 | 1 5 1 3 | 6 17 | (-) 1727 | -0.006798 |
| 6 5 3 1 | 2 5 1 3 | 7 17 | (-) 1728 | 0.006945 |
| 4 5 5 1 | 1 5 1 3 | 8 17 | (-) 1729 | -0.006313 |
| 3 5 6 1 | 1 4 1 2 | 10 10 | (-) 1640 | -0.005619 |
| 3 5 6 1 | 2 5 1 2 | 11 11 | (-) 1654 | 0.006945 |
| 2 5 7 1 | 1 3 1 2 | 12 9 | (+) 1629 | -0.004258 |
| 2 5 7 1 | 1 3 1 2 | 12 9 | (-) 1629 | 0.005276 |
| 2 5 7 1 | 1 4 1 2 | 12 10 | (-) 1642 | -0.005894 |
| 2 5 7 1 | 1 5 1 2 | 12 11 | (-) 1655 | -0.006313 |
| 2 5 7 1 | 2 5 1 2 | 13 11 | (-) 1656 | 0.006864 |
| 2 5 7 1 | 1 3 1 3 | 12 15 | (+) 1707 | 0.008553 |
| 2 5 7 1 | 1 3 1 3 | 12 15 | (-) 1707 | -0.008355 |
| 8 1 1 5 | 1 1 2 2 | 2 28 | (+) 1866 | -0.010083 |
| 8 1 1 5 | 1 1 2 2 | 2 28 | (-) 1866 | 0.012257 |
| 8 1 1 5 | 1 5 1 2 | 1 32 | (-) 1917 | 0.008963 |
| 8 1 1 5 | 1 5 2 2 | 2 32 | (-) 1918 | -0.006034 |
| 7 1 2 5 | 2 5 1 1 | 5 27 | (-) 1856 | -0.015028 |
| 6 1 3 5 | 1 4 1 1 | 6 26 | (-) 1844 | 0.007067 |
| 6 1 3 5 | 2 4 1 1 | 7 26 | (-) 1845 | 0.008964 |
| 6 1 3 5 | 2 5 1 1 | 7 27 | (-) 1858 | -0.012678 |
| 6 1 3 5 | 1 1 1 2 | 6 28 | (-) 1870 | 0.017219 |
| 6 1 3 5 | 2 1 1 2 | 7 28 | (-) 1871 | -0.012146 |
| 6 1 3 5 | 2 5 1 2 | 7 32 | (-) 1923 | -0.016298 |
| 4 1 5 5 | 1 4 1 1 | 8 26 | (-) 1846 | -0.006034 |
| 4 1 5 5 | 1 1 1 2 | 8 28 | (-) 1872 | 0.014357 |
| 4 1 5 5 | 1 1 2 2 | 9 28 | (+) 1873 | 0.009496 |
| 4 1 5 5 | 1 1 2 2 | 9 28 | (-) 1873 | -0.010626 |
| 2 1 7 5 | 2 4 1 1 | 13 26 | (-) 1851 | -0.016297 |
| 2 1 7 5 | 2 4 1 2 | 13 31 | (-) 1916 | 0.007067 |
| 2 1 7 5 | 1 5 1 2 | 12 32 | (-) 1928 | -0.012679 |
| 8 2 1 6 | 1 1 1 1 | 1 33 | (-) 1930 | -0.015029 |
| 8 2 1 6 | 1 2 1 1 | 1 34 | (-) 1943 | -0.010626 |
| 8 2 1 6 | 1 2 2 1 | 2 34 | (-) 1944 | 0.017220 |
| 8 2 1 6 | 1 2 3 1 | 3 34 | (-) 1945 | -0.012146 |
| 4 2 5 6 | 1 1 2 1 | 9 33 | (+) 1938 | -0.010083 |
| 4 2 5 6 | 1 1 2 1 | 9 33 | (-) 1938 | 0.012257 |
| 2 2 7 6 | 2 1 1 1 | 13 33 | (-) 1942 | 0.014358 |
| 3 3 6 7 | 1 2 1 1 | 10 36 | (+) 1978 | -0.009496 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9875
Printed all single excitations greater than 0.199081
Printed all double excitations greater than 0.003830
*******************************************************************************
--------------------------
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. 35
Start vector guessed from diagonal
... selected element no. 33
Start vector guessed from diagonal
... selected element no. 13
SYMMETRY CLASS NR. 5
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.0610234263 28.8719161086
2 1.1514813578 31.3334016389
3 1.4109892630 38.3949709527
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -196.818523555853716
@@ 5 2 -196.728065624302019
@@ 5 3 -196.468557719107395
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 28.8719 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7145 %
Double Excitation Contribution : 1.2855 %
||T1||/||T2|| : 8.7630
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 | | 0.701643 |
| 3 7 | 1 1 | 35 | | -0.701643 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 2 2 1 1 | 2 33 | 1154 | 0.024353 |
| 6 6 2 6 | 2 1 1 1 | 20 32 | 1136 | -0.031275 |
| 6 7 2 7 | 2 1 1 1 | 20 34 | 1208 | 0.031275 |
| 2 7 6 7 | 2 1 1 1 | 34 34 | 1222 | -0.024353 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9939
Printed all single excitations greater than 0.198710
Printed all double excitations greater than 0.022676
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 31.3334 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5322 %
Double Excitation Contribution : 1.4678 %
||T1||/||T2|| : 8.1931
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 | | 0.694739 |
| 3 7 | 1 1 | 35 | | 0.694739 |
+-----------------------------------------------------------------------------+
| 6 6 2 6 | 2 1 1 1 | 20 32 | 1136 | -0.032736 |
| 7 6 3 6 | 2 1 1 1 | 22 32 | 1138 | -0.026274 |
| 5 7 1 7 | 6 1 3 1 | 18 34 | 1206 | -0.026274 |
| 6 7 2 7 | 2 1 1 1 | 20 34 | 1208 | -0.032736 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9843
Printed all single excitations greater than 0.198527
Printed all double excitations greater than 0.024231
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 38.3950 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6151 %
Double Excitation Contribution : 2.3849 %
||T1||/||T2|| : 6.3978
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 | | 0.977495 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 4 3 3 | 13 14 | 481 | 0.050019 |
| 6 1 2 1 | 2 3 1 3 | 20 13 | 452 | 0.045314 |
| 7 1 3 1 | 2 3 1 3 | 22 13 | 454 | 0.045314 |
| 3 1 7 1 | 1 2 1 3 | 35 12 | 431 | -0.039172 |
| 3 1 7 1 | 2 2 1 3 | 36 12 | 432 | -0.042129 |
| 2 5 6 5 | 2 3 1 2 | 34 28 | 1006 | -0.031239 |
| 1 6 5 6 | 2 2 2 1 | 29 33 | 1181 | 0.031082 |
| 1 7 5 7 | 5 2 1 1 | 27 35 | 1251 | 0.031082 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9840
Printed all single excitations greater than 0.197601
Printed all double excitations greater than 0.030886
*******************************************************************************
--------------------------
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. 35
Start vector guessed from diagonal
... selected element no. 33
Start vector guessed from diagonal
... selected element no. 13
SYMMETRY CLASS NR. 5
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.9772428101 26.5921295729
2 1.0253563739 27.9013662420
3 1.3570842206 36.9281401318
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -196.902304172016017
@@ 5 2 -196.854190608258762
@@ 5 3 -196.522462761553840
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 26.5921 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6316 %
Double Excitation Contribution (+/-): 0.1224 % / 0.2460 %
||T1||/||T2|| : 16.4457
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 | | 0.697619 |
| 3 7 | 1 1 | 35 | | 0.697619 |
+-----------------------------------------------------------------------------+
| 3 6 7 6 | 2 1 1 1 | 36 32 | (-) 1152 | -0.013394 |
| 3 7 7 7 | 2 1 1 1 | 36 34 | (-) 1224 | -0.013394 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9868
Printed all single excitations greater than 0.199631
Printed all double excitations greater than 0.012139
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 27.9014 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5750 %
Double Excitation Contribution (+/-): 0.1338 % / 0.2912 %
||T1||/||T2|| : 15.3070
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 | | -0.703335 |
| 3 7 | 1 1 | 35 | | 0.703335 |
+-----------------------------------------------------------------------------+
| 3 6 7 6 | 2 1 1 1 | 36 32 | (-) 1152 | 0.014045 |
| 3 7 7 7 | 2 1 1 1 | 36 34 | (-) 1224 | -0.014045 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9949
Printed all single excitations greater than 0.199575
Printed all double excitations greater than 0.013038
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 36.9281 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2605 %
Double Excitation Contribution (+/-): 0.2715 % / 0.4680 %
||T1||/||T2|| : 11.5857
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 | | 0.973242 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 4 3 3 | 13 14 | (-) 481 | 0.017394 |
| 6 1 2 1 | 2 3 1 3 | 20 13 | (+) 452 | 0.021575 |
| 6 1 2 1 | 2 3 1 3 | 20 13 | (-) 452 | -0.022003 |
| 7 1 3 1 | 2 3 1 3 | 22 13 | (+) 454 | 0.021575 |
| 7 1 3 1 | 2 3 1 3 | 22 13 | (-) 454 | -0.022003 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9744
Printed all single excitations greater than 0.199259
Printed all double excitations greater than 0.017199
*******************************************************************************
--------------------------
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. 18
Start vector guessed from diagonal
... selected element no. 19
Start vector guessed from diagonal
... selected element no. 7
SYMMETRY CLASS NR. 6
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.0309119454 28.0525410329
2 1.3319633454 36.2445663442
3 1.5750542522 42.8594064072
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -196.848635036748732
@@ 6 2 -196.547583636784793
@@ 6 3 -196.304492729982485
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 28.0525 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3489 %
Double Excitation Contribution : 1.6511 %
||T1||/||T2|| : 7.7178
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 | | 0.985442 |
+-----------------------------------------------------------------------------+
| 1 5 5 6 | 1 5 1 1 | 23 21 | 743 | -0.029613 |
| 6 5 1 5 | 2 3 3 2 | 6 28 | 1455 | 0.044365 |
| 5 5 2 5 | 2 3 1 2 | 8 28 | 1457 | 0.036437 |
| 8 5 3 5 | 1 2 1 2 | 13 27 | 1439 | -0.029006 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9880
Printed all single excitations greater than 0.198342
Printed all double excitations greater than 0.025699
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 36.2446 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3667 %
Double Excitation Contribution : 1.6333 %
||T1||/||T2|| : 7.7606
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 | | 0.980304 |
+-----------------------------------------------------------------------------+
| 1 5 5 6 | 2 5 1 1 | 24 21 | 744 | -0.026674 |
| 1 5 6 5 | 1 4 1 2 | 18 29 | 1490 | 0.032849 |
| 1 5 6 5 | 3 4 1 2 | 20 29 | 1492 | 0.026673 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9816
Printed all single excitations greater than 0.198360
Printed all double excitations greater than 0.025560
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 42.8594 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4391 %
Double Excitation Contribution : 3.5609 %
||T1||/||T2|| : 5.2041
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 | | 0.971116 |
+-----------------------------------------------------------------------------+
| 1 1 5 2 | 1 3 2 1 | 28 9 | 316 | 0.045979 |
| 3 4 7 3 | 1 1 1 1 | 35 12 | 431 | 0.039357 |
| 2 5 6 6 | 1 5 1 1 | 33 21 | 753 | -0.053997 |
| 5 8 1 7 | 1 1 2 1 | 7 23 | 799 | -0.044637 |
| 6 1 1 1 | 2 1 3 3 | 6 11 | 1064 | -0.049325 |
| 5 1 2 1 | 6 1 1 3 | 12 11 | 1070 | 0.060132 |
| 2 1 5 1 | 1 5 1 2 | 14 10 | 1049 | -0.038619 |
| 2 1 5 1 | 1 1 1 3 | 14 11 | 1072 | 0.052389 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9808
Printed all single excitations greater than 0.196407
Printed all double excitations greater than 0.037741
*******************************************************************************
--------------------------
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. 18
Start vector guessed from diagonal
... selected element no. 19
Start vector guessed from diagonal
... selected element no. 7
SYMMETRY CLASS NR. 6
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.0215915732 27.7989208053
2 1.2764166332 34.7330634170
3 1.5506343188 42.1949062171
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -196.857955408898590
@@ 6 2 -196.603130348984223
@@ 6 3 -196.328912663380606
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 27.7989 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5050 %
Double Excitation Contribution (+/-): 0.1423 % / 0.3527 %
||T1||/||T2|| : 14.1777
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 | | 0.991894 |
+-----------------------------------------------------------------------------+
| 6 5 1 5 | 2 3 3 2 | 6 28 | (-) 1455 | -0.020534 |
| 5 5 2 5 | 2 3 1 2 | 8 28 | (+) 1457 | 0.015866 |
| 5 5 2 5 | 2 3 1 2 | 8 28 | (-) 1457 | -0.018283 |
| 8 5 3 5 | 1 2 1 2 | 13 27 | (-) 1439 | 0.014484 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9925
Printed all single excitations greater than 0.199504
Printed all double excitations greater than 0.014072
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 34.7331 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4859 %
Double Excitation Contribution (+/-): 0.1689 % / 0.3452 %
||T1||/||T2|| : 13.9108
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 | | 0.970687 |
+-----------------------------------------------------------------------------+
| 1 5 6 5 | 1 4 1 2 | 18 29 | (-) 1490 | -0.015590 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9708
Printed all single excitations greater than 0.199485
Printed all double excitations greater than 0.014340
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 42.1949 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7854 %
Double Excitation Contribution (+/-): 0.3817 % / 0.8329 %
||T1||/||T2|| : 9.0184
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 | | 0.965995 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 6 3 1 1 | 6 9 | (+) 294 | -0.024355 |
| 1 1 5 2 | 1 3 2 1 | 28 9 | (-) 316 | 0.023698 |
| 2 5 6 6 | 1 5 1 1 | 33 21 | (-) 753 | -0.025233 |
| 5 1 2 1 | 6 1 1 3 | 12 11 | (-) 1070 | -0.028379 |
| 2 1 5 1 | 1 1 1 3 | 14 11 | (+) 1072 | 0.024675 |
| 2 1 5 1 | 1 1 1 3 | 14 11 | (-) 1072 | -0.025292 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9680
Printed all single excitations greater than 0.198782
Printed all double excitations greater than 0.022042
*******************************************************************************
--------------------------
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. 19
Start vector guessed from diagonal
... selected element no. 20
Start vector guessed from diagonal
... selected element no. 8
SYMMETRY CLASS NR. 7
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.0309119454 28.0525410329
2 1.3319633454 36.2445663442
3 1.5750542522 42.8594064072
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -196.848635036748732
@@ 7 2 -196.547583636784793
@@ 7 3 -196.304492729982513
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 28.0525 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3489 %
Double Excitation Contribution : 1.6511 %
||T1||/||T2|| : 7.7178
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 | | 0.985442 |
+-----------------------------------------------------------------------------+
| 2 5 6 7 | 2 5 1 1 | 34 22 | 790 | -0.029613 |
| 7 5 1 5 | 2 4 2 2 | 4 29 | 1775 | -0.029006 |
| 4 5 6 5 | 1 4 1 2 | 18 29 | 1789 | 0.036437 |
| 1 5 7 5 | 2 4 1 2 | 20 29 | 1791 | 0.044365 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9880
Printed all single excitations greater than 0.198342
Printed all double excitations greater than 0.025699
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 36.2446 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3667 %
Double Excitation Contribution : 1.6333 %
||T1||/||T2|| : 7.7606
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 | | 0.980304 |
+-----------------------------------------------------------------------------+
| 3 5 7 7 | 1 5 1 1 | 35 22 | 791 | -0.026674 |
| 8 5 2 5 | 1 6 1 2 | 7 31 | 1824 | 0.026673 |
| 5 5 3 5 | 2 6 1 2 | 9 31 | 1826 | 0.032849 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9816
Printed all single excitations greater than 0.198360
Printed all double excitations greater than 0.025560
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 42.8594 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4391 %
Double Excitation Contribution : 3.5609 %
||T1||/||T2|| : 5.2041
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 | | 0.971116 |
+-----------------------------------------------------------------------------+
| 1 1 5 3 | 2 2 2 1 | 29 9 | 317 | 0.045979 |
| 5 7 1 5 | 4 2 2 1 | 10 14 | 478 | 0.039357 |
| 5 5 1 7 | 2 6 2 1 | 8 23 | 800 | -0.053997 |
| 2 5 6 7 | 2 4 1 1 | 34 21 | 754 | -0.044637 |
| 7 1 1 1 | 1 2 2 3 | 3 12 | 1383 | -0.038619 |
| 7 1 1 1 | 1 3 1 3 | 1 13 | 1404 | 0.052389 |
| 7 1 1 1 | 1 3 2 3 | 3 13 | 1406 | 0.060132 |
| 4 1 6 1 | 1 2 1 3 | 18 12 | 1398 | -0.049325 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9808
Printed all single excitations greater than 0.196407
Printed all double excitations greater than 0.037741
*******************************************************************************
--------------------------
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. 19
Start vector guessed from diagonal
... selected element no. 20
Start vector guessed from diagonal
... selected element no. 8
SYMMETRY CLASS NR. 7
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.0215915732 27.7989208053
2 1.2764166332 34.7330634170
3 1.5506343188 42.1949062171
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -196.857955408898590
@@ 7 2 -196.603130348984223
@@ 7 3 -196.328912663380606
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 27.7989 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5050 %
Double Excitation Contribution (+/-): 0.1423 % / 0.3527 %
||T1||/||T2|| : 14.1777
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 | | 0.991894 |
+-----------------------------------------------------------------------------+
| 6 7 1 6 | 1 2 2 1 | 3 11 | (+) 1061 | -0.015866 |
| 7 5 1 5 | 2 4 2 2 | 4 29 | (-) 1775 | 0.014484 |
| 4 5 6 5 | 1 4 1 2 | 18 29 | (-) 1789 | -0.018283 |
| 1 5 7 5 | 2 4 1 2 | 20 29 | (-) 1791 | -0.020534 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9925
Printed all single excitations greater than 0.199504
Printed all double excitations greater than 0.014072
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 34.7331 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4859 %
Double Excitation Contribution (+/-): 0.1689 % / 0.3452 %
||T1||/||T2|| : 13.9108
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 | | 0.970687 |
+-----------------------------------------------------------------------------+
| 5 5 3 5 | 2 6 1 2 | 9 31 | (-) 1826 | -0.015590 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9708
Printed all single excitations greater than 0.199485
Printed all double excitations greater than 0.014340
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 42.1949 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7854 %
Double Excitation Contribution (+/-): 0.3817 % / 0.8329 %
||T1||/||T2|| : 9.0184
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 | | 0.965995 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 1 2 2 1 | 7 9 | (+) 295 | -0.024355 |
| 1 1 5 3 | 2 2 2 1 | 29 9 | (-) 317 | 0.023698 |
| 5 5 1 7 | 2 6 2 1 | 8 23 | (-) 800 | -0.025233 |
| 7 1 1 1 | 1 3 1 3 | 1 13 | (+) 1404 | 0.024675 |
| 7 1 1 1 | 1 3 1 3 | 1 13 | (-) 1404 | -0.025292 |
| 7 1 1 1 | 1 3 2 3 | 3 13 | (-) 1406 | -0.028379 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9680
Printed all single excitations greater than 0.198782
Printed all double excitations greater than 0.022042
*******************************************************************************
--------------------------
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. 10
Start vector guessed from diagonal
... selected element no. 12
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 1.0603640033 28.8539722957
2 1.0610233657 28.8719144608
3 2.1433950471 58.3247461402
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -196.819182978864546
@@ 8 2 -196.818523616411994
@@ 8 3 -195.736151935052760
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 28.8540 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7362 %
Double Excitation Contribution : 1.2638 %
||T1||/||T2|| : 8.8390
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 12 | | -0.701442 |
| 3 6 | 1 1 | 10 | | 0.701454 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 4 1 2 3 | 10 3 | 82 | -0.008407 |
| 5 4 1 1 | 6 1 2 3 | 12 3 | 84 | 0.008407 |
| 5 4 1 1 | 4 1 3 3 | 16 3 | 88 | -0.005430 |
| 5 4 1 1 | 6 1 3 3 | 18 3 | 90 | 0.005430 |
| 1 4 5 1 | 1 1 1 3 | 23 3 | 95 | -0.011458 |
| 1 4 5 1 | 3 1 1 3 | 25 3 | 97 | 0.011457 |
| 1 4 5 1 | 2 1 2 3 | 29 3 | 101 | -0.008009 |
| 1 4 5 1 | 4 1 2 3 | 31 3 | 103 | 0.008008 |
| 3 4 7 1 | 2 1 1 3 | 36 3 | 108 | 0.008191 |
| 5 3 1 2 | 2 1 1 1 | 2 4 | 110 | -0.008190 |
| 5 3 1 2 | 6 1 1 1 | 6 4 | 114 | 0.005067 |
| 5 3 1 2 | 2 1 2 1 | 8 4 | 116 | -0.005067 |
| 1 3 5 2 | 2 2 2 1 | 29 5 | 173 | 0.018049 |
| 1 3 5 2 | 4 2 2 1 | 31 5 | 175 | -0.018048 |
| 3 3 7 2 | 1 2 1 1 | 35 5 | 179 | 0.012673 |
| 5 2 1 3 | 1 1 1 1 | 1 6 | 181 | -0.012673 |
| 7 2 3 3 | 2 2 1 1 | 22 7 | 238 | 0.016359 |
| 1 2 5 3 | 2 2 1 1 | 24 7 | 240 | -0.013414 |
| 1 2 5 3 | 1 2 2 1 | 28 7 | 244 | 0.008387 |
| 1 2 5 3 | 3 2 2 1 | 30 7 | 246 | -0.009487 |
| 5 8 1 5 | 6 1 2 1 | 12 8 | 264 | 0.013414 |
| 5 8 1 5 | 2 1 3 1 | 14 8 | 266 | -0.016359 |
| 5 8 1 5 | 6 1 3 1 | 18 8 | 270 | 0.009486 |
| 6 8 2 5 | 2 1 1 1 | 20 8 | 272 | -0.008389 |
| 5 7 1 6 | 2 2 2 1 | 8 11 | 368 | -0.013548 |
| 5 7 1 6 | 4 2 2 1 | 10 11 | 370 | 0.013548 |
| 5 7 1 6 | 2 2 3 1 | 14 11 | 374 | -0.007688 |
| 5 7 1 6 | 4 2 3 1 | 16 11 | 376 | 0.007689 |
| 5 6 1 7 | 1 2 1 1 | 1 13 | 433 | 0.015126 |
| 5 6 1 7 | 3 2 1 1 | 3 13 | 435 | -0.012543 |
| 5 6 1 7 | 1 2 2 1 | 7 13 | 439 | 0.009418 |
| 5 6 1 7 | 3 2 2 1 | 9 13 | 441 | -0.010586 |
| 5 6 1 7 | 6 2 2 1 | 12 13 | 444 | 0.005257 |
| 5 6 1 7 | 2 2 3 1 | 14 13 | 446 | -0.013693 |
| 5 6 1 7 | 4 2 3 1 | 16 13 | 448 | 0.015164 |
| 6 6 2 7 | 1 2 1 1 | 19 13 | 451 | 0.005881 |
| 6 6 2 7 | 2 2 1 1 | 20 13 | 452 | -0.005939 |
| 7 6 3 7 | 2 1 1 1 | 22 12 | 418 | -0.005257 |
| 7 6 3 7 | 2 2 1 1 | 22 13 | 454 | 0.009729 |
| 1 6 5 7 | 2 1 1 1 | 24 12 | 420 | -0.015164 |
| 1 6 5 7 | 4 1 1 1 | 26 12 | 422 | 0.013693 |
| 1 6 5 7 | 2 1 2 1 | 29 12 | 425 | -0.005881 |
| 1 6 5 7 | 3 1 2 1 | 30 12 | 426 | -0.009729 |
| 1 6 5 7 | 5 1 2 1 | 32 12 | 428 | 0.005939 |
| 1 6 5 7 | 5 2 1 1 | 27 13 | 459 | 0.012543 |
| 1 6 5 7 | 2 2 2 1 | 29 13 | 461 | -0.015126 |
| 2 6 6 7 | 1 2 1 1 | 33 13 | 465 | 0.010586 |
| 3 6 7 7 | 1 2 1 1 | 35 13 | 467 | -0.009417 |
| 6 7 1 5 | 2 2 3 2 | 6 16 | 819 | -0.009639 |
| 5 7 2 5 | 1 2 1 2 | 7 16 | 820 | -0.008965 |
| 5 7 2 5 | 2 2 1 2 | 8 16 | 821 | 0.004679 |
| 5 7 2 5 | 4 2 1 2 | 10 16 | 823 | -0.008965 |
| 2 7 5 5 | 2 2 2 2 | 17 16 | 830 | -0.009742 |
| 1 7 6 5 | 1 2 1 2 | 18 16 | 831 | 0.007548 |
| 1 7 6 5 | 4 2 1 2 | 21 16 | 834 | -0.009742 |
| 6 8 1 6 | 1 1 3 1 | 5 17 | 841 | 0.006501 |
| 6 5 1 7 | 1 2 3 1 | 5 19 | 887 | -0.007253 |
| 6 5 1 7 | 2 2 3 1 | 6 19 | 888 | -0.005811 |
| 6 5 1 7 | 1 3 2 1 | 3 20 | 908 | -0.005559 |
| 6 5 1 7 | 1 3 3 1 | 5 20 | 910 | -0.005704 |
| 6 5 1 7 | 1 6 2 1 | 3 23 | 977 | 0.005559 |
| 6 5 1 7 | 1 6 3 1 | 5 23 | 979 | 0.005704 |
| 5 5 2 7 | 1 2 1 1 | 7 19 | 889 | -0.007049 |
| 5 5 2 7 | 2 2 1 1 | 8 19 | 890 | 0.006243 |
| 5 5 2 7 | 4 2 1 1 | 10 19 | 892 | -0.007049 |
| 2 5 5 7 | 2 2 2 1 | 17 19 | 899 | -0.007405 |
| 1 5 6 7 | 2 2 1 1 | 19 19 | 901 | 0.005724 |
| 1 5 6 7 | 4 2 1 1 | 21 19 | 903 | -0.007405 |
| 1 5 6 7 | 3 3 1 1 | 20 20 | 925 | 0.005339 |
| 1 5 6 7 | 3 6 1 1 | 20 23 | 994 | -0.005339 |
| 7 6 1 5 | 2 2 3 2 | 6 16 | 1348 | 0.009639 |
| 8 6 2 5 | 1 2 1 2 | 7 16 | 1349 | -0.004680 |
| 5 6 3 5 | 2 2 1 2 | 9 16 | 1351 | -0.008965 |
| 5 6 3 5 | 5 2 1 2 | 12 16 | 1354 | 0.008965 |
| 3 6 5 5 | 2 2 2 2 | 17 16 | 1359 | -0.007548 |
| 1 6 7 5 | 2 2 1 2 | 20 16 | 1362 | -0.009742 |
| 1 6 7 5 | 5 2 1 2 | 23 16 | 1365 | 0.009742 |
| 7 5 1 6 | 1 1 3 1 | 5 17 | 1370 | -0.006501 |
| 7 5 1 6 | 1 2 2 1 | 3 18 | 1391 | -0.005559 |
| 7 5 1 6 | 1 2 3 1 | 5 18 | 1393 | -0.005704 |
| 7 5 1 6 | 1 4 3 1 | 5 20 | 1439 | 0.007252 |
| 7 5 1 6 | 2 4 3 1 | 6 20 | 1440 | 0.005811 |
| 7 5 1 6 | 1 5 2 1 | 3 21 | 1460 | -0.005559 |
| 7 5 1 6 | 1 5 3 1 | 5 21 | 1462 | -0.005704 |
| 8 5 2 6 | 1 4 1 1 | 7 20 | 1441 | -0.006243 |
| 5 5 3 6 | 2 4 1 1 | 9 20 | 1443 | -0.007049 |
| 5 5 3 6 | 5 4 1 1 | 12 20 | 1446 | 0.007049 |
| 4 5 6 6 | 1 4 1 1 | 18 20 | 1452 | -0.005724 |
| 1 5 7 6 | 1 2 1 1 | 19 18 | 1407 | 0.005339 |
| 1 5 7 6 | 2 4 1 1 | 20 20 | 1454 | -0.007405 |
| 1 5 7 6 | 5 4 1 1 | 23 20 | 1457 | 0.007405 |
| 1 5 7 6 | 1 5 1 1 | 19 21 | 1476 | 0.005339 |
| 8 5 1 5 | 1 1 2 2 | 2 26 | 1853 | -0.012416 |
| 8 5 1 5 | 1 2 3 2 | 3 27 | 1867 | -0.008579 |
| 8 5 1 5 | 1 6 3 2 | 3 31 | 1919 | -0.005257 |
| 7 5 2 5 | 1 2 1 2 | 4 27 | 1868 | 0.006084 |
| 7 5 2 5 | 2 2 1 2 | 5 27 | 1869 | 0.005215 |
| 6 5 3 5 | 1 1 1 2 | 6 26 | 1857 | -0.012894 |
| 6 5 3 5 | 1 2 1 2 | 6 27 | 1870 | -0.005881 |
| 6 5 3 5 | 2 6 1 2 | 7 31 | 1923 | 0.012416 |
| 4 5 5 5 | 1 1 1 2 | 8 26 | 1859 | -0.014365 |
| 4 5 5 5 | 1 2 2 2 | 9 27 | 1873 | 0.020605 |
| 3 5 6 5 | 2 6 1 1 | 11 25 | 1849 | -0.005257 |
| 3 5 6 5 | 2 2 1 2 | 11 27 | 1875 | 0.016815 |
| 3 5 6 5 | 2 6 1 2 | 11 31 | 1927 | 0.014365 |
| 2 5 7 5 | 2 6 1 2 | 13 31 | 1929 | 0.012893 |
| 8 6 1 6 | 1 2 1 1 | 1 33 | 1943 | -0.016814 |
| 8 6 1 6 | 1 2 3 1 | 3 33 | 1945 | -0.020605 |
| 4 6 5 6 | 1 1 1 1 | 8 32 | 1937 | 0.008578 |
| 4 6 5 6 | 1 1 2 1 | 9 32 | 1938 | -0.006084 |
| 3 6 6 6 | 1 1 1 1 | 10 32 | 1939 | -0.005215 |
| 3 6 6 6 | 2 1 1 1 | 11 32 | 1940 | -0.005881 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9975
Printed all single excitations greater than 0.198732
Printed all double excitations greater than 0.004497
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 28.8719 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7145 %
Double Excitation Contribution : 1.2855 %
||T1||/||T2|| : 8.7630
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 | | 0.701560 |
| 3 6 | 1 1 | 10 | | 0.701725 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 4 1 2 3 | 10 3 | 82 | -0.008452 |
| 5 4 1 1 | 6 1 2 3 | 12 3 | 84 | -0.008450 |
| 5 4 1 1 | 4 1 3 3 | 16 3 | 88 | -0.005500 |
| 5 4 1 1 | 6 1 3 3 | 18 3 | 90 | -0.005499 |
| 1 4 5 1 | 1 1 1 3 | 23 3 | 95 | -0.011525 |
| 1 4 5 1 | 3 1 1 3 | 25 3 | 97 | -0.011522 |
| 1 4 5 1 | 2 1 2 3 | 29 3 | 101 | -0.008104 |
| 1 4 5 1 | 4 1 2 3 | 31 3 | 103 | -0.008103 |
| 3 4 7 1 | 2 1 1 3 | 36 3 | 108 | 0.008236 |
| 5 3 1 2 | 2 1 1 1 | 2 4 | 110 | 0.008234 |
| 5 3 1 2 | 6 1 1 1 | 6 4 | 114 | 0.005132 |
| 5 3 1 2 | 2 1 2 1 | 8 4 | 116 | 0.005131 |
| 1 3 5 2 | 2 2 2 1 | 29 5 | 173 | 0.018148 |
| 1 3 5 2 | 4 2 2 1 | 31 5 | 175 | 0.018144 |
| 3 3 7 2 | 1 2 1 1 | 35 5 | 179 | 0.012823 |
| 5 2 1 3 | 1 1 1 1 | 1 6 | 181 | 0.012820 |
| 7 2 3 3 | 2 2 1 1 | 22 7 | 238 | 0.016550 |
| 1 2 5 3 | 2 2 1 1 | 24 7 | 240 | 0.013467 |
| 1 2 5 3 | 1 2 2 1 | 28 7 | 244 | 0.008334 |
| 1 2 5 3 | 3 2 2 1 | 30 7 | 246 | 0.009626 |
| 5 8 1 5 | 6 1 2 1 | 12 8 | 264 | 0.013470 |
| 5 8 1 5 | 2 1 3 1 | 14 8 | 266 | 0.016546 |
| 5 8 1 5 | 6 1 3 1 | 18 8 | 270 | 0.009629 |
| 6 8 2 5 | 2 1 1 1 | 20 8 | 272 | 0.008332 |
| 5 7 1 6 | 2 2 2 1 | 8 11 | 368 | -0.013612 |
| 5 7 1 6 | 4 2 2 1 | 10 11 | 370 | -0.013609 |
| 5 7 1 6 | 2 2 3 1 | 14 11 | 374 | -0.007798 |
| 5 7 1 6 | 4 2 3 1 | 16 11 | 376 | -0.007796 |
| 5 6 1 7 | 1 2 1 1 | 1 13 | 433 | 0.015200 |
| 5 6 1 7 | 3 2 1 1 | 3 13 | 435 | 0.012817 |
| 5 6 1 7 | 1 2 2 1 | 7 13 | 439 | 0.009539 |
| 5 6 1 7 | 3 2 2 1 | 9 13 | 441 | 0.011075 |
| 5 6 1 7 | 2 2 3 1 | 14 13 | 446 | -0.014954 |
| 5 6 1 7 | 4 2 3 1 | 16 13 | 448 | -0.017656 |
| 6 6 2 7 | 2 2 1 1 | 20 13 | 452 | -0.005983 |
| 7 6 3 7 | 2 2 1 1 | 22 13 | 454 | -0.005464 |
| 1 6 5 7 | 2 1 1 1 | 24 12 | 420 | -0.017659 |
| 1 6 5 7 | 4 1 1 1 | 26 12 | 422 | -0.014950 |
| 1 6 5 7 | 3 1 2 1 | 30 12 | 426 | -0.005465 |
| 1 6 5 7 | 5 1 2 1 | 32 12 | 428 | -0.005983 |
| 1 6 5 7 | 5 2 1 1 | 27 13 | 459 | 0.012819 |
| 1 6 5 7 | 2 2 2 1 | 29 13 | 461 | 0.015197 |
| 2 6 6 7 | 1 2 1 1 | 33 13 | 465 | 0.011077 |
| 3 6 7 7 | 1 2 1 1 | 35 13 | 467 | 0.009537 |
| 6 7 1 5 | 2 2 3 2 | 6 16 | 819 | 0.009642 |
| 5 7 2 5 | 1 2 1 2 | 7 16 | 820 | 0.008856 |
| 5 7 2 5 | 2 2 1 2 | 8 16 | 821 | -0.004677 |
| 5 7 2 5 | 4 2 1 2 | 10 16 | 823 | 0.008961 |
| 2 7 5 5 | 2 2 2 2 | 17 16 | 830 | 0.007857 |
| 1 7 6 5 | 1 2 1 2 | 18 16 | 831 | -0.007554 |
| 1 7 6 5 | 4 2 1 2 | 21 16 | 834 | 0.009745 |
| 6 8 1 6 | 1 1 3 1 | 5 17 | 841 | 0.006507 |
| 6 5 1 7 | 1 2 3 1 | 5 19 | 887 | -0.007258 |
| 6 5 1 7 | 2 2 3 1 | 6 19 | 888 | -0.005810 |
| 6 5 1 7 | 1 3 2 1 | 3 20 | 908 | -0.005564 |
| 6 5 1 7 | 1 3 3 1 | 5 20 | 910 | -0.005706 |
| 6 5 1 7 | 1 6 3 1 | 5 23 | 979 | 0.004949 |
| 5 5 2 7 | 2 1 1 1 | 8 18 | 867 | -0.004537 |
| 5 5 2 7 | 1 2 1 1 | 7 19 | 889 | -0.007041 |
| 5 5 2 7 | 2 2 1 1 | 8 19 | 890 | 0.006207 |
| 5 5 2 7 | 4 2 1 1 | 10 19 | 892 | -0.006911 |
| 2 5 5 7 | 2 2 2 1 | 17 19 | 899 | -0.007403 |
| 1 5 6 7 | 1 1 1 1 | 18 18 | 877 | -0.005807 |
| 1 5 6 7 | 2 1 1 1 | 19 18 | 878 | -0.005530 |
| 1 5 6 7 | 1 2 1 1 | 18 19 | 900 | 0.005760 |
| 1 5 6 7 | 2 2 1 1 | 19 19 | 901 | 0.008652 |
| 1 5 6 7 | 4 2 1 1 | 21 19 | 903 | -0.005112 |
| 1 5 6 7 | 3 6 1 1 | 20 23 | 994 | 0.005344 |
| 7 6 1 5 | 2 2 3 2 | 6 16 | 1348 | 0.009644 |
| 8 6 2 5 | 1 2 1 2 | 7 16 | 1349 | -0.004678 |
| 5 6 3 5 | 2 2 1 2 | 9 16 | 1351 | -0.008963 |
| 5 6 3 5 | 5 2 1 2 | 12 16 | 1354 | 0.008859 |
| 3 6 5 5 | 2 2 2 2 | 17 16 | 1359 | -0.007556 |
| 1 6 7 5 | 2 2 1 2 | 20 16 | 1362 | -0.009747 |
| 1 6 7 5 | 5 2 1 2 | 23 16 | 1365 | 0.007860 |
| 7 5 1 6 | 1 1 3 1 | 5 17 | 1370 | 0.006505 |
| 7 5 1 6 | 1 2 3 1 | 5 18 | 1393 | 0.004948 |
| 7 5 1 6 | 1 4 3 1 | 5 20 | 1439 | -0.007256 |
| 7 5 1 6 | 2 4 3 1 | 6 20 | 1440 | -0.005809 |
| 7 5 1 6 | 1 5 2 1 | 3 21 | 1460 | 0.005563 |
| 7 5 1 6 | 1 5 3 1 | 5 21 | 1462 | 0.005704 |
| 8 5 2 6 | 1 3 1 1 | 7 19 | 1418 | -0.004536 |
| 8 5 2 6 | 1 4 1 1 | 7 20 | 1441 | 0.006206 |
| 5 5 3 6 | 2 4 1 1 | 9 20 | 1443 | 0.006909 |
| 5 5 3 6 | 5 4 1 1 | 12 20 | 1446 | -0.007039 |
| 3 5 5 6 | 2 3 2 1 | 17 19 | 1428 | -0.005804 |
| 3 5 5 6 | 2 4 2 1 | 17 20 | 1451 | 0.005758 |
| 4 5 6 6 | 1 3 1 1 | 18 19 | 1429 | -0.005529 |
| 4 5 6 6 | 1 4 1 1 | 18 20 | 1452 | 0.008650 |
| 1 5 7 6 | 1 2 1 1 | 19 18 | 1407 | 0.005345 |
| 1 5 7 6 | 2 4 1 1 | 20 20 | 1454 | 0.005110 |
| 1 5 7 6 | 5 4 1 1 | 23 20 | 1457 | -0.007401 |
| 8 5 1 5 | 1 1 2 2 | 2 26 | 1853 | -0.012429 |
| 8 5 1 5 | 1 2 3 2 | 3 27 | 1867 | -0.008586 |
| 8 5 1 5 | 1 6 3 2 | 3 31 | 1919 | 0.005259 |
| 7 5 2 5 | 1 2 1 2 | 4 27 | 1868 | 0.006093 |
| 7 5 2 5 | 2 2 1 2 | 5 27 | 1869 | 0.005219 |
| 6 5 3 5 | 1 1 1 2 | 6 26 | 1857 | -0.015589 |
| 6 5 3 5 | 1 2 1 2 | 6 27 | 1870 | -0.005883 |
| 6 5 3 5 | 2 6 1 2 | 7 31 | 1923 | -0.012426 |
| 4 5 5 5 | 1 1 1 2 | 8 26 | 1859 | -0.014351 |
| 4 5 5 5 | 1 2 2 2 | 9 27 | 1873 | 0.020801 |
| 3 5 6 5 | 2 6 1 1 | 11 25 | 1849 | -0.005260 |
| 3 5 6 5 | 2 2 1 2 | 11 27 | 1875 | 0.016465 |
| 3 5 6 5 | 2 6 1 2 | 11 31 | 1927 | -0.014348 |
| 2 5 7 5 | 2 6 1 2 | 13 31 | 1929 | -0.015586 |
| 8 6 1 6 | 1 2 1 1 | 1 33 | 1943 | 0.016460 |
| 8 6 1 6 | 1 2 3 1 | 3 33 | 1945 | 0.020796 |
| 4 6 5 6 | 1 1 1 1 | 8 32 | 1937 | -0.008584 |
| 4 6 5 6 | 1 1 2 1 | 9 32 | 1938 | 0.006091 |
| 3 6 6 6 | 1 1 1 1 | 10 32 | 1939 | 0.005218 |
| 3 6 6 6 | 2 1 1 1 | 11 32 | 1940 | 0.005882 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9979
Printed all single excitations greater than 0.198710
Printed all double excitations greater than 0.004535
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 58.3247 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3686 %
Double Excitation Contribution : 2.6314 %
||T1||/||T2|| : 6.0830
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 | | -0.696668 |
| 7 2 | 1 1 | 4 | | 0.697205 |
+-----------------------------------------------------------------------------+
| 7 6 3 7 | 2 2 1 1 | 22 13 | 454 | 0.036846 |
| 1 6 5 7 | 3 1 2 1 | 30 12 | 426 | -0.036874 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9870
Printed all single excitations greater than 0.197351
Printed all double excitations greater than 0.032443
*******************************************************************************
--------------------------
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. 10
Start vector guessed from diagonal
... selected element no. 12
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 1.0253563731 27.9013662197
2 1.0620170879 28.8989550169
3 2.1163909172 57.5899263858
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -196.854190609078046
@@ 8 2 -196.817529894230091
@@ 8 3 -195.763156064967973
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 27.9014 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5750 %
Double Excitation Contribution (+/-): 0.1338 % / 0.2912 %
||T1||/||T2|| : 15.3070
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 | | 0.703335 |
| 3 6 | 1 1 | 10 | | 0.703334 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 4 1 2 3 | 10 3 | (-) 82 | -0.004125 |
| 5 4 1 1 | 6 1 2 3 | 12 3 | (-) 84 | -0.004125 |
| 1 4 5 1 | 1 1 1 3 | 23 3 | (-) 95 | -0.005620 |
| 1 4 5 1 | 3 1 1 3 | 25 3 | (-) 97 | -0.005620 |
| 1 4 5 1 | 2 1 2 3 | 29 3 | (+) 101 | -0.003416 |
| 1 4 5 1 | 2 1 2 3 | 29 3 | (-) 101 | -0.003844 |
| 1 4 5 1 | 4 1 2 3 | 31 3 | (+) 103 | -0.003416 |
| 1 4 5 1 | 4 1 2 3 | 31 3 | (-) 103 | -0.003844 |
| 3 4 7 1 | 2 1 1 3 | 36 3 | (-) 108 | 0.004028 |
| 5 3 1 2 | 2 1 1 1 | 2 4 | (-) 110 | 0.004028 |
| 1 3 5 2 | 2 2 2 1 | 29 5 | (-) 173 | 0.008839 |
| 1 3 5 2 | 4 2 2 1 | 31 5 | (-) 175 | 0.008839 |
| 3 3 7 2 | 1 2 1 1 | 35 5 | (+) 179 | 0.006144 |
| 3 3 7 2 | 1 2 1 1 | 35 5 | (-) 179 | 0.006064 |
| 5 2 1 3 | 1 1 1 1 | 1 6 | (+) 181 | 0.006144 |
| 5 2 1 3 | 1 1 1 1 | 1 6 | (-) 181 | 0.006064 |
| 7 2 3 3 | 2 2 1 1 | 22 7 | (-) 238 | 0.008037 |
| 1 2 5 3 | 2 2 1 1 | 24 7 | (-) 240 | 0.006491 |
| 1 2 5 3 | 1 2 2 1 | 28 7 | (+) 244 | 0.004337 |
| 1 2 5 3 | 1 2 2 1 | 28 7 | (-) 244 | 0.003961 |
| 1 2 5 3 | 3 2 2 1 | 30 7 | (-) 246 | 0.004656 |
| 5 8 1 5 | 6 1 2 1 | 12 8 | (+) 264 | 0.005421 |
| 5 8 1 5 | 6 1 2 1 | 12 8 | (-) 264 | 0.006491 |
| 5 8 1 5 | 2 1 3 1 | 14 8 | (-) 266 | 0.008037 |
| 5 8 1 5 | 6 1 3 1 | 18 8 | (-) 270 | 0.004655 |
| 6 8 2 5 | 2 1 1 1 | 20 8 | (-) 272 | 0.003961 |
| 5 7 1 6 | 2 2 2 1 | 8 11 | (-) 368 | -0.006655 |
| 5 7 1 6 | 4 2 2 1 | 10 11 | (-) 370 | -0.006655 |
| 5 7 1 6 | 2 2 3 1 | 14 11 | (+) 374 | -0.003866 |
| 5 7 1 6 | 2 2 3 1 | 14 11 | (-) 374 | -0.003641 |
| 5 7 1 6 | 4 2 3 1 | 16 11 | (+) 376 | -0.003866 |
| 5 7 1 6 | 4 2 3 1 | 16 11 | (-) 376 | -0.003641 |
| 5 6 1 7 | 1 2 1 1 | 1 13 | (-) 433 | 0.007334 |
| 5 6 1 7 | 3 2 1 1 | 3 13 | (+) 435 | 0.005927 |
| 5 6 1 7 | 3 2 1 1 | 3 13 | (-) 435 | 0.006131 |
| 5 6 1 7 | 1 2 2 1 | 7 13 | (-) 439 | 0.004305 |
| 5 6 1 7 | 3 2 2 1 | 9 13 | (+) 441 | 0.004674 |
| 5 6 1 7 | 3 2 2 1 | 9 13 | (-) 441 | 0.005109 |
| 5 6 1 7 | 2 2 3 1 | 14 13 | (-) 446 | -0.005495 |
| 5 6 1 7 | 4 2 3 1 | 16 13 | (-) 448 | -0.006843 |
| 6 6 2 7 | 2 2 1 1 | 20 13 | (-) 452 | -0.004932 |
| 7 6 3 7 | 2 2 1 1 | 22 13 | (-) 454 | -0.004626 |
| 1 6 5 7 | 2 1 1 1 | 24 12 | (-) 420 | -0.006842 |
| 1 6 5 7 | 4 1 1 1 | 26 12 | (-) 422 | -0.005496 |
| 1 6 5 7 | 3 1 2 1 | 30 12 | (-) 426 | -0.004626 |
| 1 6 5 7 | 5 1 2 1 | 32 12 | (+) 428 | -0.010876 |
| 1 6 5 7 | 5 1 2 1 | 32 12 | (-) 428 | -0.004932 |
| 1 6 5 7 | 5 2 1 1 | 27 13 | (+) 459 | 0.005927 |
| 1 6 5 7 | 5 2 1 1 | 27 13 | (-) 459 | 0.006131 |
| 1 6 5 7 | 2 2 2 1 | 29 13 | (+) 461 | 0.005676 |
| 1 6 5 7 | 2 2 2 1 | 29 13 | (-) 461 | 0.007334 |
| 2 6 6 7 | 1 2 1 1 | 33 13 | (-) 465 | 0.005109 |
| 3 6 7 7 | 1 2 1 1 | 35 13 | (-) 467 | 0.004305 |
| 6 1 1 3 | 1 1 2 1 | 3 8 | (+) 632 | 0.003956 |
| 6 1 1 3 | 1 1 3 1 | 5 8 | (+) 634 | -0.009307 |
| 6 1 1 3 | 1 2 2 1 | 3 9 | (+) 655 | -0.002852 |
| 6 7 1 5 | 2 2 3 2 | 6 16 | (-) 819 | -0.004800 |
| 5 7 2 5 | 1 2 1 2 | 7 16 | (-) 820 | -0.004470 |
| 5 7 2 5 | 3 2 1 2 | 9 16 | (+) 822 | 0.006028 |
| 5 7 2 5 | 4 2 1 2 | 10 16 | (+) 823 | 0.002963 |
| 5 7 2 5 | 4 2 1 2 | 10 16 | (-) 823 | -0.004394 |
| 2 7 5 5 | 2 2 2 2 | 17 16 | (+) 830 | 0.003058 |
| 2 7 5 5 | 2 2 2 2 | 17 16 | (-) 830 | -0.004848 |
| 1 7 6 5 | 1 2 1 2 | 18 16 | (-) 831 | 0.004269 |
| 1 7 6 5 | 2 2 1 2 | 19 16 | (+) 832 | -0.005219 |
| 1 7 6 5 | 2 2 1 2 | 19 16 | (-) 832 | 0.003641 |
| 1 7 6 5 | 4 2 1 2 | 21 16 | (-) 834 | -0.003913 |
| 6 8 1 6 | 1 1 3 1 | 5 17 | (-) 841 | 0.003243 |
| 6 5 1 7 | 2 2 3 1 | 6 19 | (-) 888 | 0.002898 |
| 6 5 1 7 | 1 6 2 1 | 3 23 | (-) 977 | 0.002760 |
| 6 5 1 7 | 1 6 3 1 | 5 23 | (-) 979 | 0.002844 |
| 5 5 2 7 | 1 2 1 1 | 7 19 | (-) 889 | 0.003435 |
| 5 5 2 7 | 2 2 1 1 | 8 19 | (-) 890 | -0.003102 |
| 5 5 2 7 | 4 2 1 1 | 10 19 | (-) 892 | 0.003528 |
| 5 5 2 7 | 3 3 1 1 | 9 20 | (+) 914 | 0.002939 |
| 5 5 2 7 | 3 6 1 1 | 9 23 | (+) 983 | 0.002760 |
| 1 5 6 7 | 2 2 1 1 | 19 19 | (-) 901 | -0.002840 |
| 1 5 6 7 | 4 2 1 1 | 21 19 | (+) 903 | -0.005098 |
| 1 5 6 7 | 4 2 1 1 | 21 19 | (-) 903 | 0.003693 |
| 1 5 6 7 | 3 3 1 1 | 20 20 | (-) 925 | -0.002660 |
| 7 1 1 2 | 1 3 2 1 | 3 9 | (+) 1184 | 0.003956 |
| 7 1 1 2 | 1 3 3 1 | 5 9 | (+) 1186 | -0.009307 |
| 7 1 1 2 | 1 4 2 1 | 3 10 | (+) 1207 | -0.002852 |
| 7 6 1 5 | 2 2 3 2 | 6 16 | (-) 1348 | -0.004800 |
| 5 6 3 5 | 1 2 1 2 | 8 16 | (+) 1350 | 0.006028 |
| 5 6 3 5 | 2 2 1 2 | 9 16 | (+) 1351 | -0.002963 |
| 5 6 3 5 | 2 2 1 2 | 9 16 | (-) 1351 | 0.004394 |
| 5 6 3 5 | 5 2 1 2 | 12 16 | (-) 1354 | -0.004470 |
| 3 6 5 5 | 2 2 2 2 | 17 16 | (-) 1359 | 0.004268 |
| 4 6 6 5 | 1 2 1 2 | 18 16 | (+) 1360 | -0.005219 |
| 4 6 6 5 | 1 2 1 2 | 18 16 | (-) 1360 | 0.003641 |
| 1 6 7 5 | 2 2 1 2 | 20 16 | (-) 1362 | 0.003913 |
| 1 6 7 5 | 5 2 1 2 | 23 16 | (+) 1365 | 0.003058 |
| 1 6 7 5 | 5 2 1 2 | 23 16 | (-) 1365 | -0.004848 |
| 7 5 1 6 | 1 1 3 1 | 5 17 | (-) 1370 | 0.003243 |
| 7 5 1 6 | 1 2 2 1 | 3 18 | (-) 1391 | 0.002760 |
| 7 5 1 6 | 1 2 3 1 | 5 18 | (-) 1393 | 0.002844 |
| 7 5 1 6 | 2 4 3 1 | 6 20 | (-) 1440 | 0.002899 |
| 8 5 2 6 | 1 4 1 1 | 7 20 | (-) 1441 | -0.003102 |
| 5 5 3 6 | 1 2 1 1 | 8 18 | (+) 1396 | 0.002760 |
| 5 5 3 6 | 2 4 1 1 | 9 20 | (-) 1443 | -0.003528 |
| 5 5 3 6 | 5 4 1 1 | 12 20 | (-) 1446 | 0.003435 |
| 5 5 3 6 | 1 5 1 1 | 8 21 | (+) 1465 | -0.002939 |
| 4 5 6 6 | 1 4 1 1 | 18 20 | (-) 1452 | -0.002840 |
| 1 5 7 6 | 2 4 1 1 | 20 20 | (-) 1454 | -0.003693 |
| 1 5 7 6 | 1 5 1 1 | 19 21 | (-) 1476 | 0.002660 |
| 4 1 5 1 | 1 5 2 3 | 9 15 | (+) 1717 | -0.005421 |
| 8 2 1 2 | 1 2 1 1 | 1 17 | (+) 1735 | -0.004338 |
| 8 5 1 5 | 1 1 1 2 | 1 26 | (+) 1852 | -0.002827 |
| 8 5 1 5 | 1 1 2 2 | 2 26 | (-) 1853 | 0.006154 |
| 8 5 1 5 | 1 2 3 2 | 3 27 | (-) 1867 | 0.004247 |
| 8 5 1 5 | 1 6 3 2 | 3 31 | (-) 1919 | -0.002621 |
| 7 5 2 5 | 1 2 1 2 | 4 27 | (-) 1868 | -0.003018 |
| 6 5 3 5 | 1 1 1 2 | 6 26 | (-) 1857 | 0.006403 |
| 6 5 3 5 | 2 1 1 2 | 7 26 | (+) 1858 | -0.005676 |
| 6 5 3 5 | 1 2 1 2 | 6 27 | (-) 1870 | 0.002932 |
| 6 5 3 5 | 2 5 1 2 | 7 30 | (+) 1910 | -0.004675 |
| 6 5 3 5 | 1 6 1 2 | 6 31 | (+) 1922 | -0.002828 |
| 6 5 3 5 | 2 6 1 2 | 7 31 | (-) 1923 | 0.006154 |
| 4 5 5 5 | 1 1 1 2 | 8 26 | (-) 1859 | 0.005790 |
| 4 5 5 5 | 1 2 2 2 | 9 27 | (-) 1873 | -0.010338 |
| 3 5 6 5 | 1 4 1 1 | 10 23 | (+) 1822 | -0.003005 |
| 3 5 6 5 | 2 6 1 1 | 11 25 | (-) 1849 | 0.002621 |
| 3 5 6 5 | 2 2 1 2 | 11 27 | (+) 1875 | 0.010876 |
| 3 5 6 5 | 2 2 1 2 | 11 27 | (-) 1875 | -0.008195 |
| 3 5 6 5 | 2 6 1 2 | 11 31 | (-) 1927 | 0.005791 |
| 2 5 7 5 | 1 4 1 1 | 12 23 | (+) 1824 | -0.003005 |
| 2 5 7 5 | 2 6 1 2 | 13 31 | (-) 1929 | 0.006403 |
| 8 6 1 6 | 1 2 1 1 | 1 33 | (-) 1943 | -0.008195 |
| 8 6 1 6 | 1 2 3 1 | 3 33 | (-) 1945 | -0.010337 |
| 4 6 5 6 | 1 1 1 1 | 8 32 | (-) 1937 | 0.004248 |
| 4 6 5 6 | 1 1 2 1 | 9 32 | (-) 1938 | -0.003018 |
| 3 6 6 6 | 2 1 1 1 | 11 32 | (-) 1940 | -0.002932 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9964
Printed all single excitations greater than 0.199575
Printed all double excitations greater than 0.002608
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 28.8990 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5383 %
Double Excitation Contribution (+/-): 0.1473 % / 0.3144 %
||T1||/||T2|| : 14.6823
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 | | 0.704297 |
| 3 6 | 1 1 | 10 | | -0.704297 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 4 1 2 3 | 10 3 | (-) 82 | 0.004222 |
| 5 4 1 1 | 6 1 2 3 | 12 3 | (-) 84 | -0.004222 |
| 5 4 1 1 | 4 1 3 3 | 16 3 | (-) 88 | 0.002728 |
| 5 4 1 1 | 6 1 3 3 | 18 3 | (-) 90 | -0.002728 |
| 1 4 5 1 | 1 1 1 3 | 23 3 | (-) 95 | 0.005754 |
| 1 4 5 1 | 3 1 1 3 | 25 3 | (-) 97 | -0.005754 |
| 1 4 5 1 | 2 1 2 3 | 29 3 | (+) 101 | 0.003506 |
| 1 4 5 1 | 2 1 2 3 | 29 3 | (-) 101 | 0.004023 |
| 1 4 5 1 | 4 1 2 3 | 31 3 | (+) 103 | -0.003506 |
| 1 4 5 1 | 4 1 2 3 | 31 3 | (-) 103 | -0.004023 |
| 3 4 7 1 | 2 1 1 3 | 36 3 | (-) 108 | -0.004113 |
| 5 3 1 2 | 2 1 1 1 | 2 4 | (-) 110 | 0.004113 |
| 1 3 5 2 | 2 2 2 1 | 29 5 | (-) 173 | -0.009065 |
| 1 3 5 2 | 4 2 2 1 | 31 5 | (-) 175 | 0.009065 |
| 3 3 7 2 | 1 2 1 1 | 35 5 | (+) 179 | -0.006458 |
| 3 3 7 2 | 1 2 1 1 | 35 5 | (-) 179 | -0.006368 |
| 5 2 1 3 | 1 1 1 1 | 1 6 | (+) 181 | 0.006458 |
| 5 2 1 3 | 1 1 1 1 | 1 6 | (-) 181 | 0.006368 |
| 7 2 3 3 | 2 2 1 1 | 22 7 | (-) 238 | -0.008287 |
| 1 2 5 3 | 2 2 1 1 | 24 7 | (-) 240 | 0.006666 |
| 1 2 5 3 | 1 2 2 1 | 28 7 | (+) 244 | -0.004403 |
| 1 2 5 3 | 1 2 2 1 | 28 7 | (-) 244 | -0.004104 |
| 1 2 5 3 | 3 2 2 1 | 30 7 | (-) 246 | 0.004878 |
| 5 8 1 5 | 6 1 2 1 | 12 8 | (+) 264 | -0.005660 |
| 5 8 1 5 | 6 1 2 1 | 12 8 | (-) 264 | -0.006666 |
| 5 8 1 5 | 2 1 3 1 | 14 8 | (-) 266 | 0.008287 |
| 5 8 1 5 | 6 1 3 1 | 18 8 | (-) 270 | -0.004878 |
| 6 8 2 5 | 2 1 1 1 | 20 8 | (-) 272 | 0.004104 |
| 5 7 1 6 | 2 2 2 1 | 8 11 | (-) 368 | 0.006804 |
| 5 7 1 6 | 4 2 2 1 | 10 11 | (-) 370 | -0.006805 |
| 5 7 1 6 | 2 2 3 1 | 14 11 | (+) 374 | 0.004057 |
| 5 7 1 6 | 2 2 3 1 | 14 11 | (-) 374 | 0.003864 |
| 5 7 1 6 | 4 2 3 1 | 16 11 | (+) 376 | -0.004057 |
| 5 7 1 6 | 4 2 3 1 | 16 11 | (-) 376 | -0.003864 |
| 5 6 1 7 | 1 2 1 1 | 1 13 | (-) 433 | -0.007499 |
| 5 6 1 7 | 3 2 1 1 | 3 13 | (+) 435 | 0.006300 |
| 5 6 1 7 | 3 2 1 1 | 3 13 | (-) 435 | 0.006397 |
| 5 6 1 7 | 1 2 2 1 | 7 13 | (-) 439 | -0.004536 |
| 5 6 1 7 | 3 2 2 1 | 9 13 | (+) 441 | 0.005380 |
| 5 6 1 7 | 3 2 2 1 | 9 13 | (-) 441 | 0.005513 |
| 5 6 1 7 | 2 2 3 1 | 14 13 | (-) 446 | 0.006257 |
| 5 6 1 7 | 4 2 3 1 | 16 13 | (-) 448 | -0.008239 |
| 6 6 2 7 | 1 2 1 1 | 19 13 | (-) 451 | 0.002953 |
| 6 6 2 7 | 2 2 1 1 | 20 13 | (-) 452 | 0.005163 |
| 1 6 5 7 | 2 1 1 1 | 24 12 | (-) 420 | 0.008239 |
| 1 6 5 7 | 4 1 1 1 | 26 12 | (-) 422 | -0.006257 |
| 1 6 5 7 | 2 1 2 1 | 29 12 | (-) 425 | -0.002953 |
| 1 6 5 7 | 5 1 2 1 | 32 12 | (+) 428 | -0.011432 |
| 1 6 5 7 | 5 1 2 1 | 32 12 | (-) 428 | -0.005163 |
| 1 6 5 7 | 5 2 1 1 | 27 13 | (+) 459 | -0.006300 |
| 1 6 5 7 | 5 2 1 1 | 27 13 | (-) 459 | -0.006397 |
| 1 6 5 7 | 2 2 2 1 | 29 13 | (+) 461 | 0.005822 |
| 1 6 5 7 | 2 2 2 1 | 29 13 | (-) 461 | 0.007499 |
| 2 6 6 7 | 1 2 1 1 | 33 13 | (-) 465 | -0.005513 |
| 3 6 7 7 | 1 2 1 1 | 35 13 | (-) 467 | 0.004536 |
| 6 1 1 3 | 1 1 2 1 | 3 8 | (+) 632 | -0.004053 |
| 6 1 1 3 | 1 1 3 1 | 5 8 | (+) 634 | 0.009540 |
| 6 1 1 3 | 1 2 2 1 | 3 9 | (+) 655 | 0.002910 |
| 6 7 1 5 | 2 2 3 2 | 6 16 | (-) 819 | -0.004841 |
| 5 7 2 5 | 1 2 1 2 | 7 16 | (-) 820 | -0.004442 |
| 5 7 2 5 | 3 2 1 2 | 9 16 | (+) 822 | 0.006176 |
| 5 7 2 5 | 4 2 1 2 | 10 16 | (+) 823 | 0.002993 |
| 5 7 2 5 | 4 2 1 2 | 10 16 | (-) 823 | -0.004442 |
| 2 7 5 5 | 2 2 2 2 | 17 16 | (-) 830 | -0.003944 |
| 1 7 6 5 | 1 2 1 2 | 18 16 | (-) 831 | 0.004340 |
| 1 7 6 5 | 2 2 1 2 | 19 16 | (+) 832 | -0.005281 |
| 1 7 6 5 | 2 2 1 2 | 19 16 | (-) 832 | 0.003687 |
| 1 7 6 5 | 4 2 1 2 | 21 16 | (-) 834 | -0.003944 |
| 6 8 1 6 | 1 1 3 1 | 5 17 | (-) 841 | -0.003264 |
| 6 5 1 7 | 2 2 3 1 | 6 19 | (-) 888 | -0.002920 |
| 5 5 2 7 | 1 2 1 1 | 7 19 | (-) 889 | -0.003467 |
| 5 5 2 7 | 2 2 1 1 | 8 19 | (-) 890 | 0.003117 |
| 5 5 2 7 | 4 2 1 1 | 10 19 | (-) 892 | -0.003467 |
| 5 5 2 7 | 3 3 1 1 | 9 20 | (+) 914 | -0.002810 |
| 5 5 2 7 | 3 6 1 1 | 9 23 | (+) 983 | 0.002810 |
| 1 5 6 7 | 1 1 1 1 | 18 18 | (+) 877 | 0.003234 |
| 1 5 6 7 | 1 1 1 1 | 18 18 | (-) 877 | -0.002914 |
| 1 5 6 7 | 2 1 1 1 | 19 18 | (+) 878 | 0.004290 |
| 1 5 6 7 | 2 1 1 1 | 19 18 | (-) 878 | -0.002778 |
| 1 5 6 7 | 1 2 1 1 | 18 19 | (+) 900 | -0.004270 |
| 1 5 6 7 | 1 2 1 1 | 18 19 | (-) 900 | 0.002898 |
| 1 5 6 7 | 2 2 1 1 | 19 19 | (+) 901 | -0.005751 |
| 1 5 6 7 | 2 2 1 1 | 19 19 | (-) 901 | 0.004340 |
| 7 1 1 2 | 1 3 2 1 | 3 9 | (+) 1184 | 0.004053 |
| 7 1 1 2 | 1 3 3 1 | 5 9 | (+) 1186 | -0.009541 |
| 7 1 1 2 | 1 4 2 1 | 3 10 | (+) 1207 | -0.002910 |
| 7 6 1 5 | 1 2 3 2 | 5 16 | (+) 1347 | -0.002778 |
| 7 6 1 5 | 2 2 3 2 | 6 16 | (-) 1348 | 0.004841 |
| 5 6 3 5 | 1 2 1 2 | 8 16 | (+) 1350 | -0.006176 |
| 5 6 3 5 | 2 2 1 2 | 9 16 | (+) 1351 | 0.002993 |
| 5 6 3 5 | 2 2 1 2 | 9 16 | (-) 1351 | -0.004442 |
| 5 6 3 5 | 5 2 1 2 | 12 16 | (-) 1354 | 0.004442 |
| 3 6 5 5 | 2 2 2 2 | 17 16 | (-) 1359 | -0.004340 |
| 4 6 6 5 | 1 2 1 2 | 18 16 | (+) 1360 | 0.005281 |
| 4 6 6 5 | 1 2 1 2 | 18 16 | (-) 1360 | -0.003687 |
| 1 6 7 5 | 2 2 1 2 | 20 16 | (-) 1362 | -0.003944 |
| 1 6 7 5 | 5 2 1 2 | 23 16 | (-) 1365 | 0.003944 |
| 7 5 1 6 | 1 1 3 1 | 5 17 | (-) 1370 | 0.003264 |
| 7 5 1 6 | 2 4 3 1 | 6 20 | (-) 1440 | 0.002920 |
| 8 5 2 6 | 1 4 1 1 | 7 20 | (-) 1441 | -0.003117 |
| 5 5 3 6 | 1 2 1 1 | 8 18 | (+) 1396 | -0.002810 |
| 5 5 3 6 | 2 4 1 1 | 9 20 | (-) 1443 | -0.003467 |
| 5 5 3 6 | 5 4 1 1 | 12 20 | (-) 1446 | 0.003467 |
| 5 5 3 6 | 1 5 1 1 | 8 21 | (+) 1465 | -0.002810 |
| 3 5 5 6 | 2 3 2 1 | 17 19 | (-) 1428 | 0.002913 |
| 3 5 5 6 | 2 4 2 1 | 17 20 | (-) 1451 | -0.002897 |
| 4 5 6 6 | 1 3 1 1 | 18 19 | (-) 1429 | 0.002778 |
| 4 5 6 6 | 1 4 1 1 | 18 20 | (-) 1452 | -0.004340 |
| 4 1 5 1 | 1 5 2 3 | 9 15 | (+) 1717 | -0.005660 |
| 8 2 1 2 | 1 2 1 1 | 1 17 | (+) 1735 | -0.004403 |
| 8 5 1 5 | 1 1 1 2 | 1 26 | (+) 1852 | 0.002867 |
| 8 5 1 5 | 1 1 2 2 | 2 26 | (-) 1853 | -0.006236 |
| 8 5 1 5 | 1 2 3 2 | 3 27 | (-) 1867 | -0.004309 |
| 7 5 2 5 | 1 2 1 2 | 4 27 | (-) 1868 | 0.003055 |
| 6 5 3 5 | 1 1 1 2 | 6 26 | (-) 1857 | -0.007837 |
| 6 5 3 5 | 2 1 1 2 | 7 26 | (+) 1858 | 0.005822 |
| 6 5 3 5 | 1 2 1 2 | 6 27 | (-) 1870 | -0.002953 |
| 6 5 3 5 | 2 5 1 2 | 7 30 | (+) 1910 | 0.005380 |
| 6 5 3 5 | 1 6 1 2 | 6 31 | (+) 1922 | -0.002867 |
| 6 5 3 5 | 2 6 1 2 | 7 31 | (-) 1923 | 0.006236 |
| 4 5 5 5 | 1 1 1 2 | 8 26 | (-) 1859 | -0.005855 |
| 4 5 5 5 | 1 2 2 2 | 9 27 | (-) 1873 | 0.010625 |
| 3 5 6 5 | 1 4 1 1 | 10 23 | (+) 1822 | -0.002993 |
| 3 5 6 5 | 2 2 1 2 | 11 27 | (+) 1875 | -0.011432 |
| 3 5 6 5 | 2 2 1 2 | 11 27 | (-) 1875 | 0.008174 |
| 3 5 6 5 | 2 6 1 2 | 11 31 | (-) 1927 | 0.005856 |
| 2 5 7 5 | 1 4 1 1 | 12 23 | (+) 1824 | 0.002993 |
| 2 5 7 5 | 2 6 1 2 | 13 31 | (-) 1929 | 0.007838 |
| 8 6 1 6 | 1 2 1 1 | 1 33 | (-) 1943 | -0.008173 |
| 8 6 1 6 | 1 2 3 1 | 3 33 | (-) 1945 | -0.010624 |
| 4 6 5 6 | 1 1 1 1 | 8 32 | (-) 1937 | 0.004309 |
| 4 6 5 6 | 1 1 2 1 | 9 32 | (-) 1938 | -0.003056 |
| 3 6 6 6 | 2 1 1 1 | 11 32 | (-) 1940 | -0.002953 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9979
Printed all single excitations greater than 0.199538
Printed all double excitations greater than 0.002718
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 57.5899 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0843 %
Double Excitation Contribution (+/-): 0.2714 % / 0.6443 %
||T1||/||T2|| : 10.4024
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 | | 0.702024 |
| 7 2 | 1 1 | 4 | | 0.702019 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 4 1 3 3 | 16 3 | (-) 88 | -0.006793 |
| 5 4 1 1 | 6 1 3 3 | 18 3 | (-) 90 | -0.006793 |
| 1 4 5 1 | 1 1 1 3 | 23 3 | (-) 95 | -0.005378 |
| 1 4 5 1 | 3 1 1 3 | 25 3 | (-) 97 | -0.005379 |
| 1 4 5 1 | 2 1 2 3 | 29 3 | (-) 101 | -0.008579 |
| 1 4 5 1 | 4 1 2 3 | 31 3 | (-) 103 | -0.008579 |
| 5 3 1 2 | 6 1 1 1 | 6 4 | (-) 114 | 0.005796 |
| 5 3 1 2 | 2 1 2 1 | 8 4 | (-) 116 | 0.005796 |
| 1 3 5 2 | 2 2 2 1 | 29 5 | (-) 173 | 0.008928 |
| 1 3 5 2 | 4 2 2 1 | 31 5 | (-) 175 | 0.008927 |
| 3 3 7 2 | 1 2 1 1 | 35 5 | (+) 179 | 0.016173 |
| 3 3 7 2 | 1 2 1 1 | 35 5 | (-) 179 | 0.015574 |
| 5 2 1 3 | 1 1 1 1 | 1 6 | (+) 181 | 0.016172 |
| 5 2 1 3 | 1 1 1 1 | 1 6 | (-) 181 | 0.015573 |
| 7 2 3 3 | 2 2 1 1 | 22 7 | (-) 238 | 0.006963 |
| 1 2 5 3 | 2 2 1 1 | 24 7 | (-) 240 | 0.007496 |
| 1 2 5 3 | 1 2 2 1 | 28 7 | (-) 244 | 0.013226 |
| 1 2 5 3 | 3 2 2 1 | 30 7 | (-) 246 | 0.010763 |
| 5 8 1 5 | 6 1 2 1 | 12 8 | (+) 264 | 0.013015 |
| 5 8 1 5 | 6 1 2 1 | 12 8 | (-) 264 | 0.007497 |
| 5 8 1 5 | 2 1 3 1 | 14 8 | (-) 266 | 0.006962 |
| 5 8 1 5 | 6 1 3 1 | 18 8 | (-) 270 | 0.010763 |
| 6 8 2 5 | 2 1 1 1 | 20 8 | (-) 272 | 0.013227 |
| 5 7 1 6 | 2 2 2 1 | 8 11 | (-) 368 | -0.005671 |
| 5 7 1 6 | 4 2 2 1 | 10 11 | (-) 370 | -0.005671 |
| 5 7 1 6 | 2 2 3 1 | 14 11 | (+) 374 | -0.009624 |
| 5 7 1 6 | 2 2 3 1 | 14 11 | (-) 374 | -0.011818 |
| 5 7 1 6 | 4 2 3 1 | 16 11 | (+) 376 | -0.009624 |
| 5 7 1 6 | 4 2 3 1 | 16 11 | (-) 376 | -0.011818 |
| 5 6 1 7 | 1 2 1 1 | 1 13 | (-) 433 | 0.006410 |
| 5 6 1 7 | 3 2 1 1 | 3 13 | (+) 435 | 0.005466 |
| 5 6 1 7 | 3 2 1 1 | 3 13 | (-) 435 | 0.007104 |
| 5 6 1 7 | 1 2 2 1 | 7 13 | (-) 439 | 0.011680 |
| 5 6 1 7 | 3 2 2 1 | 9 13 | (+) 441 | 0.009205 |
| 5 6 1 7 | 3 2 2 1 | 9 13 | (-) 441 | 0.010046 |
| 5 6 1 7 | 2 2 3 1 | 14 13 | (-) 446 | -0.006451 |
| 5 6 1 7 | 4 2 3 1 | 16 13 | (+) 448 | -0.005609 |
| 5 6 1 7 | 4 2 3 1 | 16 13 | (-) 448 | -0.006344 |
| 6 6 2 7 | 2 2 1 1 | 20 13 | (-) 452 | -0.015444 |
| 7 6 3 7 | 2 2 1 1 | 22 13 | (-) 454 | -0.018401 |
| 1 6 5 7 | 2 1 1 1 | 24 12 | (-) 420 | -0.006342 |
| 1 6 5 7 | 4 1 1 1 | 26 12 | (-) 422 | -0.006452 |
| 1 6 5 7 | 3 1 2 1 | 30 12 | (-) 426 | -0.018401 |
| 1 6 5 7 | 5 1 2 1 | 32 12 | (+) 428 | -0.014688 |
| 1 6 5 7 | 5 1 2 1 | 32 12 | (-) 428 | -0.015444 |
| 1 6 5 7 | 5 2 1 1 | 27 13 | (+) 459 | 0.005465 |
| 1 6 5 7 | 5 2 1 1 | 27 13 | (-) 459 | 0.007103 |
| 1 6 5 7 | 2 2 2 1 | 29 13 | (+) 461 | 0.006072 |
| 1 6 5 7 | 2 2 2 1 | 29 13 | (-) 461 | 0.006412 |
| 2 6 6 7 | 1 2 1 1 | 33 13 | (-) 465 | 0.010046 |
| 3 6 7 7 | 1 2 1 1 | 35 13 | (-) 467 | 0.011679 |
| 5 3 2 1 | 1 1 1 2 | 7 3 | (-) 521 | -0.005656 |
| 5 3 2 1 | 4 1 1 2 | 10 3 | (-) 524 | -0.004533 |
| 2 3 5 1 | 2 1 2 2 | 17 3 | (-) 531 | -0.003964 |
| 1 3 6 1 | 1 1 1 2 | 18 3 | (-) 532 | 0.004257 |
| 1 3 6 1 | 2 1 1 2 | 19 3 | (-) 533 | 0.004689 |
| 1 3 6 1 | 4 1 1 2 | 21 3 | (-) 535 | -0.004045 |
| 2 4 5 2 | 2 1 1 1 | 15 7 | (+) 621 | 0.004048 |
| 6 1 1 3 | 1 1 2 1 | 3 8 | (+) 632 | 0.004017 |
| 6 1 1 3 | 1 1 3 1 | 5 8 | (+) 634 | -0.009163 |
| 5 7 2 5 | 3 2 1 2 | 9 16 | (+) 822 | 0.005765 |
| 5 2 3 1 | 2 1 1 2 | 9 3 | (-) 1052 | 0.004533 |
| 5 2 3 1 | 5 1 1 2 | 12 3 | (-) 1055 | -0.005655 |
| 3 2 5 1 | 2 1 2 2 | 17 3 | (-) 1060 | 0.004257 |
| 4 2 6 1 | 1 1 1 2 | 18 3 | (-) 1061 | 0.004690 |
| 1 2 7 1 | 2 1 1 2 | 20 3 | (-) 1063 | 0.004045 |
| 1 2 7 1 | 5 1 1 2 | 23 3 | (-) 1066 | -0.003964 |
| 7 1 1 2 | 1 3 2 1 | 3 9 | (+) 1184 | 0.004018 |
| 7 1 1 2 | 1 3 3 1 | 5 9 | (+) 1186 | -0.009162 |
| 5 1 3 2 | 2 4 1 1 | 9 10 | (+) 1213 | 0.004432 |
| 3 1 5 2 | 2 2 1 1 | 15 8 | (+) 1173 | 0.004048 |
| 5 6 3 5 | 1 2 1 2 | 8 16 | (+) 1350 | 0.005766 |
| 8 1 1 1 | 1 1 1 3 | 1 11 | (-) 1657 | 0.007180 |
| 7 1 2 1 | 1 5 1 2 | 4 10 | (-) 1647 | 0.009248 |
| 7 1 2 1 | 1 5 1 3 | 4 15 | (+) 1712 | -0.004633 |
| 7 1 2 1 | 1 5 1 3 | 4 15 | (-) 1712 | 0.006905 |
| 7 1 2 1 | 2 5 1 3 | 5 15 | (-) 1713 | 0.003916 |
| 6 1 3 1 | 2 4 1 2 | 7 9 | (+) 1637 | 0.003991 |
| 6 1 3 1 | 1 5 1 2 | 6 10 | (-) 1649 | 0.007633 |
| 6 1 3 1 | 2 1 1 3 | 7 11 | (-) 1663 | -0.011726 |
| 4 1 5 1 | 1 1 2 3 | 9 11 | (-) 1665 | -0.009024 |
| 4 1 5 1 | 1 5 2 3 | 9 15 | (+) 1717 | -0.013014 |
| 4 1 5 1 | 1 5 2 3 | 9 15 | (-) 1717 | 0.007633 |
| 3 1 6 1 | 2 5 1 3 | 11 15 | (-) 1719 | 0.009248 |
| 2 1 7 1 | 1 4 1 2 | 12 9 | (+) 1642 | -0.004633 |
| 2 1 7 1 | 1 4 1 2 | 12 9 | (-) 1642 | 0.006905 |
| 2 1 7 1 | 2 4 1 2 | 13 9 | (-) 1643 | 0.003917 |
| 2 1 7 1 | 1 4 1 3 | 12 14 | (+) 1707 | 0.003991 |
| 8 2 1 2 | 1 2 1 1 | 1 17 | (-) 1735 | -0.011726 |
| 6 2 3 2 | 1 1 1 1 | 6 16 | (-) 1727 | 0.007180 |
| 2 2 7 2 | 1 1 1 1 | 12 16 | (-) 1733 | -0.009024 |
| 6 5 3 5 | 1 1 1 2 | 6 26 | (+) 1857 | 0.005608 |
| 6 5 3 5 | 2 1 1 2 | 7 26 | (+) 1858 | -0.006071 |
| 6 5 3 5 | 2 5 1 2 | 7 30 | (+) 1910 | -0.009205 |
| 3 5 6 5 | 2 2 1 2 | 11 27 | (+) 1875 | 0.014690 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9966
Printed all single excitations greater than 0.199082
Printed all double excitations greater than 0.003828
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 : -197.8795469821472750
Iter. 1: Coupled cluster CCSD energy : -197.8835607138416606
Iter. 2: Coupled cluster CCSD energy : -197.8866336568940199
Iter. 3: Coupled cluster CCSD energy : -197.8866637428606907
Iter. 4: Coupled cluster CCSD energy : -197.8866846328492386
Iter. 5: Coupled cluster CCSD energy : -197.8866862641001774
Iter. 6: Coupled cluster CCSD energy : -197.8866857739509157
Iter. 7: Coupled cluster CCSD energy : -197.8866857622186330
Iter. 8: Coupled cluster CCSD energy : -197.8866857564992472
CCSD energy converged to within 0.10D-07 is -197.886685756499
Final 2-norm of the CC vector function: 3.30029441D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -197.5350174189
Total RSTAR energy: -197.8795469821
Total CCSD energy: -197.8866857565
+--------------------------------------------+
! 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 1.3591101072 36.9832673114
2 1.4898720325 40.5414803014
3 1.6313718179 44.3918853262
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -196.527575649273700
@@ 1 2 -196.396813723949862
@@ 1 3 -196.255313938598874
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 36.9833 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5556 %
Double Excitation Contribution : 1.4444 %
||T1||/||T2|| : 8.2605
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 | | 0.698100 |
| 7 7 | 1 1 | 34 | | -0.698100 |
+-----------------------------------------------------------------------------+
| 6 6 6 6 | 1 1 1 1 | 32 32 | 528 | 0.027077 |
| 7 7 7 7 | 1 1 1 1 | 34 34 | 595 | -0.027077 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9880
Printed all single excitations greater than 0.198550
Printed all double excitations greater than 0.024036
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 40.5415 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2785 %
Double Excitation Contribution : 2.7215 %
||T1||/||T2|| : 5.9786
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 | | 0.289921 |
| 5 5 | 1 2 | 26 | | 0.460745 |
| 6 6 | 1 1 | 32 | | 0.566486 |
| 7 7 | 1 1 | 34 | | 0.566486 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 17 17 | 783 | -0.038982 |
| 5 5 7 7 | 1 1 1 1 | 18 18 | 1077 | -0.038982 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9702
Printed all single excitations greater than 0.197260
Printed all double excitations greater than 0.032994
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 44.3919 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2619 %
Double Excitation Contribution : 4.7381 %
||T1||/||T2|| : 4.4839
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 | | -0.256888 |
| 3 3 | 1 1 | 18 | | -0.256888 |
| 5 5 | 1 2 | 26 | | 0.784777 |
| 6 6 | 1 1 | 32 | | -0.304431 |
| 7 7 | 1 1 | 34 | | -0.304431 |
+-----------------------------------------------------------------------------+
| 6 5 6 5 | 1 1 1 2 | 32 26 | 522 | 0.045065 |
| 7 5 7 5 | 1 1 1 2 | 34 26 | 587 | 0.045065 |
| 5 5 6 6 | 1 1 1 1 | 17 17 | 783 | -0.075967 |
| 5 5 7 7 | 1 1 1 1 | 18 18 | 1077 | -0.075967 |
| 5 5 1 1 | 2 1 3 3 | 14 13 | 1377 | 0.048748 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9753
Printed all single excitations greater than 0.195204
Printed all double excitations greater than 0.043534
--------------------------
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 1.2397565475 33.7354917403
2 1.3066214599 35.5549785628
3 1.5202074646 41.3669493973
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -196.646929209018992
@@ 1 2 -196.580064296582634
@@ 1 3 -196.366478291929440
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 33.7355 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6835 %
Double Excitation Contribution (+/-): 0.1290 % / 0.1875 %
||T1||/||T2|| : 17.7458
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 | | 0.666799 |
| 7 7 | 1 1 | 34 | | 0.666799 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 34 32 | (+) 593 | 0.014521 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9431
Printed all single excitations greater than 0.199683
Printed all double excitations greater than 0.011252
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 35.5550 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5700 %
Double Excitation Contribution (+/-): 0.1042 % / 0.3258 %
||T1||/||T2|| : 15.2166
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 | | -0.694819 |
| 7 7 | 1 1 | 34 | | 0.694819 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 34 32 | (-) 593 | -0.019105 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9828
Printed all single excitations greater than 0.199570
Printed all double excitations greater than 0.013115
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 41.3669 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1758 %
Double Excitation Contribution (+/-): 0.1814 % / 0.6428 %
||T1||/||T2|| : 10.9692
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 | | 0.498913 |
| 5 5 | 1 2 | 26 | | 0.821529 |
+-----------------------------------------------------------------------------+
| 6 5 6 5 | 1 1 1 2 | 32 26 | (-) 522 | 0.020131 |
| 7 5 7 5 | 1 1 1 2 | 34 26 | (-) 587 | 0.020131 |
| 5 5 1 1 | 2 1 3 3 | 14 13 | (-) 1377 | 0.020044 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9618
Printed all single excitations greater than 0.199174
Printed all double excitations greater than 0.018158
*******************************************************************************
--------------------------
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 0.7875946117 21.4315395808
2 1.5752164608 42.8638203294
3 1.7074067129 46.4609000671
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -197.099091144793420
@@ 2 2 -196.311469295673191
@@ 2 3 -196.179279043609824
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.4315 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6193 %
Double Excitation Contribution : 2.3807 %
||T1||/||T2|| : 6.4035
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 | | 0.985505 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 1 1 1 2 | 1 26 | 576 | -0.033744 |
| 1 5 2 5 | 5 1 1 2 | 11 26 | 586 | -0.056848 |
| 5 5 6 5 | 3 6 1 1 | 19 25 | 571 | -0.032613 |
| 5 5 6 5 | 1 1 1 2 | 17 26 | 592 | 0.056959 |
| 5 5 6 5 | 3 1 1 2 | 19 26 | 594 | 0.045796 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9910
Printed all single excitations greater than 0.197605
Printed all double excitations greater than 0.030859
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 42.8638 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7817 %
Double Excitation Contribution : 2.2183 %
||T1||/||T2|| : 6.6393
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 | | 0.967772 |
+-----------------------------------------------------------------------------+
| 5 5 6 5 | 1 1 1 2 | 17 26 | 592 | -0.046104 |
| 5 5 6 5 | 3 1 1 2 | 19 26 | 594 | -0.030251 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9693
Printed all single excitations greater than 0.197769
Printed all double excitations greater than 0.029788
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 46.4609 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8266 %
Double Excitation Contribution : 2.1734 %
||T1||/||T2|| : 6.7090
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 | | 0.968507 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 3 3 2 | 6 8 | 167 | 0.032778 |
| 6 1 5 1 | 2 2 1 2 | 14 7 | 152 | -0.041500 |
| 6 1 1 5 | 2 3 1 1 | 2 25 | 1658 | 0.050206 |
| 6 1 1 5 | 1 4 1 1 | 1 26 | 1680 | 0.032463 |
| 2 1 5 5 | 2 3 2 1 | 17 25 | 1673 | -0.030628 |
| 1 1 6 5 | 5 3 1 1 | 22 25 | 1678 | 0.031789 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9728
Printed all single excitations greater than 0.197815
Printed all double excitations greater than 0.029485
*******************************************************************************
--------------------------
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 0.7465273900 20.3140436334
2 1.5101188149 41.0924232756
3 1.6715728685 45.4858115583
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -197.140158366467745
@@ 2 2 -196.376566941575135
@@ 2 3 -196.215112888049049
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.3140 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3091 %
Double Excitation Contribution (+/-): 0.1756 % / 0.5154 %
||T1||/||T2|| : 11.9889
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 | | 0.990394 |
+-----------------------------------------------------------------------------+
| 5 5 6 5 | 1 1 1 2 | 17 26 | (-) 592 | -0.029305 |
| 5 5 6 5 | 3 1 1 2 | 19 26 | (+) 594 | 0.020050 |
| 5 5 6 5 | 3 1 1 2 | 19 26 | (-) 594 | -0.022751 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9913
Printed all single excitations greater than 0.199308
Printed all double excitations greater than 0.016624
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 41.0924 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3059 %
Double Excitation Contribution (+/-): 0.1601 % / 0.5341 %
||T1||/||T2|| : 11.9609
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 | | 0.979942 |
+-----------------------------------------------------------------------------+
| 5 5 6 5 | 3 1 1 2 | 19 26 | (-) 594 | 0.017410 |
| 5 5 2 1 | 3 1 1 3 | 9 13 | (-) 1389 | 0.016942 |
| 1 1 6 5 | 1 2 1 2 | 18 29 | (-) 1766 | -0.019915 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9804
Printed all single excitations greater than 0.199305
Printed all double excitations greater than 0.016663
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 45.4858 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4005 %
Double Excitation Contribution (+/-): 0.1243 % / 0.4752 %
||T1||/||T2|| : 12.8766
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 | | 0.966978 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 3 3 2 | 6 8 | (-) 167 | -0.016414 |
| 6 1 1 5 | 2 3 1 1 | 2 25 | (-) 1658 | -0.021339 |
| 6 1 1 5 | 1 4 1 1 | 1 26 | (-) 1680 | -0.016012 |
| 1 1 6 5 | 5 3 1 1 | 22 25 | (-) 1678 | -0.015662 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9676
Printed all single excitations greater than 0.199400
Printed all double excitations greater than 0.015485
*******************************************************************************
--------------------------
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 0.7875946117 21.4315395808
2 1.5752164608 42.8638203294
3 1.7074067129 46.4609000671
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -197.099091144793420
@@ 3 2 -196.311469295673191
@@ 3 3 -196.179279043609796
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.4315 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6193 %
Double Excitation Contribution : 2.3807 %
||T1||/||T2|| : 6.4035
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 | | 0.985505 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 2 3 3 2 | 6 28 | 627 | 0.045796 |
| 1 5 3 5 | 1 2 1 2 | 8 27 | 606 | -0.032613 |
| 1 5 3 5 | 1 3 1 2 | 8 28 | 629 | 0.056959 |
| 7 5 5 5 | 1 2 2 2 | 15 27 | 613 | -0.033744 |
| 5 5 7 5 | 6 2 1 2 | 23 27 | 621 | -0.056848 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9910
Printed all single excitations greater than 0.197605
Printed all double excitations greater than 0.030859
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 42.8638 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7817 %
Double Excitation Contribution : 2.2183 %
||T1||/||T2|| : 6.6393
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 | | 0.967772 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 2 3 3 2 | 6 28 | 627 | -0.030251 |
| 1 5 3 5 | 1 3 1 2 | 8 28 | 629 | -0.046104 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9693
Printed all single excitations greater than 0.197769
Printed all double excitations greater than 0.029788
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 46.4609 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8266 %
Double Excitation Contribution : 2.1734 %
||T1||/||T2|| : 6.7090
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 | | 0.968507 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 3 3 2 | 6 8 | 167 | 0.032778 |
| 7 1 5 1 | 2 2 1 2 | 14 7 | 152 | -0.041500 |
| 7 1 1 5 | 2 3 1 1 | 2 25 | 1658 | 0.050206 |
| 7 1 1 5 | 1 4 1 1 | 1 26 | 1680 | 0.031789 |
| 3 1 5 5 | 2 3 2 1 | 17 25 | 1673 | -0.030628 |
| 1 1 7 5 | 4 3 1 1 | 22 25 | 1678 | 0.032463 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9728
Printed all single excitations greater than 0.197815
Printed all double excitations greater than 0.029485
*******************************************************************************
--------------------------
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 0.7465273900 20.3140436334
2 1.5101188149 41.0924232756
3 1.6715728685 45.4858115583
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -197.140158366467745
@@ 3 2 -196.376566941575135
@@ 3 3 -196.215112888049049
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.3140 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3091 %
Double Excitation Contribution (+/-): 0.1756 % / 0.5154 %
||T1||/||T2|| : 11.9889
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 | | 0.990394 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 2 3 3 2 | 6 28 | (-) 627 | -0.022751 |
| 1 5 3 5 | 1 3 1 2 | 8 28 | (-) 629 | -0.029305 |
| 7 5 6 6 | 1 5 1 1 | 10 21 | (+) 1075 | -0.020050 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9913
Printed all single excitations greater than 0.199308
Printed all double excitations greater than 0.016624
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 41.0924 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3059 %
Double Excitation Contribution (+/-): 0.1601 % / 0.5341 %
||T1||/||T2|| : 11.9609
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 | | 0.979942 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 2 3 3 2 | 6 28 | (-) 627 | 0.017410 |
| 7 5 1 1 | 1 3 1 3 | 1 15 | (-) 1427 | 0.016942 |
| 5 1 3 5 | 1 4 1 2 | 8 31 | (-) 1802 | -0.019915 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9804
Printed all single excitations greater than 0.199305
Printed all double excitations greater than 0.016663
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 45.4858 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4005 %
Double Excitation Contribution (+/-): 0.1243 % / 0.4752 %
||T1||/||T2|| : 12.8766
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 | | 0.966978 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 3 3 2 | 6 8 | (-) 167 | -0.016414 |
| 7 1 1 5 | 2 3 1 1 | 2 25 | (-) 1658 | -0.021339 |
| 7 1 1 5 | 1 4 1 1 | 1 26 | (-) 1680 | -0.015662 |
| 1 1 7 5 | 4 3 1 1 | 22 25 | (-) 1678 | -0.016012 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9676
Printed all single excitations greater than 0.199400
Printed all double excitations greater than 0.015485
*******************************************************************************
--------------------------
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 1.3472310696 36.6600222535
2 1.3591101653 36.9832688910
3 1.8334880398 49.8917474943
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -196.539454686935727
@@ 4 2 -196.527575591222586
@@ 4 3 -196.053197716738595
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 36.6600 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4919 %
Double Excitation Contribution : 1.5081 %
||T1||/||T2|| : 8.0813
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 | | 0.695984 |
| 7 6 | 1 1 | 10 | | -0.695984 |
+-----------------------------------------------------------------------------+
| 7 2 5 1 | 1 2 2 3 | 15 6 | 130 | 0.010733 |
| 8 2 6 1 | 1 1 1 3 | 17 5 | 109 | -0.005815 |
| 8 2 6 1 | 1 2 1 3 | 17 6 | 132 | -0.005445 |
| 5 2 7 1 | 2 2 1 3 | 19 6 | 134 | 0.005422 |
| 7 1 5 2 | 1 1 2 1 | 15 7 | 153 | 0.009765 |
| 7 1 5 2 | 1 2 2 1 | 15 8 | 176 | -0.005093 |
| 7 1 5 2 | 1 4 2 1 | 15 10 | 222 | 0.009765 |
| 8 1 6 2 | 1 1 1 1 | 17 7 | 155 | -0.005282 |
| 8 1 6 2 | 1 4 1 1 | 17 10 | 224 | -0.005282 |
| 5 1 7 2 | 2 1 1 1 | 19 7 | 157 | 0.006823 |
| 5 1 7 2 | 2 4 1 1 | 19 10 | 226 | 0.006823 |
| 3 6 1 5 | 2 1 3 2 | 6 15 | 328 | -0.010733 |
| 4 6 2 5 | 1 1 1 2 | 7 15 | 329 | 0.005093 |
| 1 6 3 5 | 2 1 1 2 | 9 15 | 331 | 0.009765 |
| 1 6 3 5 | 5 1 1 2 | 12 15 | 334 | -0.009765 |
| 8 6 6 5 | 1 1 1 2 | 17 15 | 339 | 0.011569 |
| 5 6 7 5 | 3 1 1 2 | 20 15 | 342 | 0.011551 |
| 5 6 7 5 | 6 1 1 2 | 23 15 | 345 | -0.011551 |
| 3 5 1 6 | 1 2 3 1 | 5 18 | 396 | 0.005815 |
| 3 5 1 6 | 2 2 3 1 | 6 18 | 397 | 0.005445 |
| 3 5 1 6 | 2 4 3 1 | 6 20 | 443 | -0.005422 |
| 1 5 3 6 | 2 2 1 1 | 9 18 | 400 | -0.005282 |
| 1 5 3 6 | 5 2 1 1 | 12 18 | 403 | 0.005282 |
| 1 5 3 6 | 2 4 1 1 | 9 20 | 446 | 0.006823 |
| 1 5 3 6 | 5 4 1 1 | 12 20 | 449 | -0.006823 |
| 7 5 5 6 | 1 1 2 1 | 15 17 | 383 | 0.011551 |
| 7 5 5 6 | 1 2 2 1 | 15 18 | 406 | -0.011569 |
| 7 5 5 6 | 1 5 2 1 | 15 21 | 475 | 0.011551 |
| 8 5 6 6 | 1 1 1 1 | 17 17 | 385 | -0.007103 |
| 8 5 6 6 | 1 5 1 1 | 17 21 | 477 | -0.007103 |
| 5 5 7 6 | 2 1 1 1 | 19 17 | 387 | 0.008052 |
| 5 5 7 6 | 3 2 1 1 | 20 18 | 411 | -0.007103 |
| 5 5 7 6 | 6 2 1 1 | 23 18 | 414 | 0.007103 |
| 5 5 7 6 | 3 4 1 1 | 20 20 | 457 | 0.008052 |
| 5 5 7 6 | 6 4 1 1 | 23 20 | 460 | -0.008052 |
| 5 5 7 6 | 2 5 1 1 | 19 21 | 479 | 0.008052 |
| 4 1 1 1 | 1 1 2 2 | 2 6 | 596 | 0.006076 |
| 3 1 2 1 | 1 1 1 2 | 4 6 | 598 | -0.006076 |
| 8 1 5 1 | 1 1 2 3 | 9 11 | 668 | 0.006507 |
| 7 1 6 1 | 2 3 1 2 | 11 8 | 631 | 0.005509 |
| 6 1 7 1 | 2 3 1 2 | 13 8 | 633 | -0.005509 |
| 6 2 7 2 | 1 1 1 1 | 12 16 | 736 | -0.006507 |
| 4 5 1 5 | 1 6 2 1 | 2 25 | 843 | -0.007575 |
| 4 5 1 5 | 1 1 1 2 | 1 26 | 855 | 0.008512 |
| 4 5 1 5 | 1 1 2 2 | 2 26 | 856 | 0.011992 |
| 4 5 1 5 | 1 1 3 2 | 3 26 | 857 | 0.005509 |
| 4 5 1 5 | 1 2 3 2 | 3 27 | 870 | 0.013914 |
| 4 5 1 5 | 1 6 3 2 | 3 31 | 922 | 0.006076 |
| 3 5 2 5 | 2 2 1 2 | 5 27 | 872 | -0.005685 |
| 2 5 3 5 | 1 1 1 2 | 6 26 | 860 | 0.015862 |
| 2 5 3 5 | 1 2 1 2 | 6 27 | 873 | 0.007575 |
| 2 5 3 5 | 1 6 1 2 | 6 31 | 925 | -0.008512 |
| 2 5 3 5 | 2 6 1 2 | 7 31 | 926 | -0.011992 |
| 8 5 5 5 | 1 1 1 2 | 8 26 | 862 | 0.011935 |
| 8 5 5 5 | 1 2 2 2 | 9 27 | 876 | -0.023482 |
| 8 5 5 5 | 1 6 1 2 | 8 31 | 927 | 0.005509 |
| 7 5 6 5 | 2 6 1 1 | 11 25 | 852 | 0.006076 |
| 7 5 6 5 | 2 2 1 2 | 11 27 | 878 | -0.023482 |
| 7 5 6 5 | 2 6 1 2 | 11 31 | 930 | -0.011935 |
| 6 5 7 5 | 2 5 1 1 | 13 24 | 841 | 0.007575 |
| 6 5 7 5 | 2 6 1 2 | 13 31 | 932 | -0.015862 |
| 4 6 1 6 | 1 2 1 1 | 1 33 | 946 | 0.023482 |
| 4 6 1 6 | 1 2 3 1 | 3 33 | 948 | 0.023482 |
| 8 6 5 6 | 1 1 1 1 | 8 32 | 940 | -0.013914 |
| 7 6 6 6 | 1 1 1 1 | 10 32 | 942 | 0.005685 |
| 7 6 6 6 | 2 1 1 1 | 11 32 | 943 | 0.007575 |
| 7 6 1 1 | 2 1 3 3 | 6 5 | 1082 | -0.005111 |
| 7 6 1 1 | 1 2 3 3 | 5 6 | 1104 | 0.005111 |
| 3 6 5 1 | 2 1 2 3 | 17 5 | 1093 | -0.007714 |
| 1 6 7 1 | 2 1 1 2 | 20 3 | 1050 | 0.006337 |
| 1 6 7 1 | 5 1 1 2 | 23 3 | 1053 | -0.006337 |
| 1 6 7 1 | 1 1 1 3 | 19 5 | 1095 | 0.006255 |
| 1 6 7 1 | 2 1 1 3 | 20 5 | 1096 | 0.007479 |
| 1 6 7 1 | 5 1 1 3 | 23 5 | 1099 | -0.007479 |
| 7 2 1 5 | 1 2 3 2 | 5 17 | 1357 | 0.007714 |
| 1 2 7 5 | 1 2 1 2 | 19 17 | 1371 | -0.005350 |
| 7 1 1 6 | 1 1 2 1 | 3 18 | 1378 | 0.006337 |
| 7 1 1 6 | 1 1 3 1 | 5 18 | 1380 | 0.007479 |
| 7 1 1 6 | 1 3 3 1 | 5 20 | 1426 | -0.006255 |
| 7 1 1 6 | 1 4 2 1 | 3 21 | 1447 | 0.006337 |
| 7 1 1 6 | 1 4 3 1 | 5 21 | 1449 | 0.007479 |
| 3 1 5 6 | 2 3 2 1 | 17 20 | 1438 | 0.005350 |
| 1 1 7 6 | 1 1 1 1 | 19 18 | 1394 | -0.008066 |
| 1 1 7 6 | 2 3 1 1 | 20 20 | 1441 | -0.008066 |
| 1 1 7 6 | 5 3 1 1 | 23 20 | 1444 | 0.008066 |
| 1 1 7 6 | 1 4 1 1 | 19 21 | 1463 | -0.008066 |
| 8 5 1 1 | 1 6 1 2 | 1 12 | 1657 | -0.011555 |
| 8 5 1 1 | 1 5 1 3 | 1 17 | 1722 | -0.012896 |
| 7 5 2 1 | 2 4 1 2 | 5 10 | 1635 | -0.016396 |
| 7 5 2 1 | 2 3 1 3 | 5 15 | 1700 | -0.007988 |
| 7 5 2 1 | 1 4 1 3 | 4 16 | 1712 | 0.013949 |
| 7 5 2 1 | 2 5 1 3 | 5 17 | 1726 | -0.014150 |
| 6 5 3 1 | 2 5 1 2 | 7 11 | 1650 | 0.012896 |
| 6 5 3 1 | 1 3 1 3 | 6 15 | 1701 | -0.011093 |
| 6 5 3 1 | 2 3 1 3 | 7 15 | 1702 | 0.008000 |
| 6 5 3 1 | 1 4 1 3 | 6 16 | 1714 | 0.013949 |
| 6 5 3 1 | 1 5 1 3 | 6 17 | 1727 | 0.011555 |
| 6 5 3 1 | 2 5 1 3 | 7 17 | 1728 | -0.016486 |
| 4 5 5 1 | 1 5 1 3 | 8 17 | 1729 | 0.013858 |
| 3 5 6 1 | 2 3 1 2 | 11 9 | 1628 | 0.007988 |
| 3 5 6 1 | 1 4 1 2 | 10 10 | 1640 | -0.013949 |
| 3 5 6 1 | 2 5 1 2 | 11 11 | 1654 | 0.016486 |
| 2 5 7 1 | 1 3 1 2 | 12 9 | 1629 | 0.011093 |
| 2 5 7 1 | 2 3 1 2 | 13 9 | 1630 | -0.008000 |
| 2 5 7 1 | 1 4 1 2 | 12 10 | 1642 | -0.013949 |
| 2 5 7 1 | 1 5 1 2 | 12 11 | 1655 | -0.013858 |
| 2 5 7 1 | 2 5 1 2 | 13 11 | 1656 | 0.014150 |
| 2 5 7 1 | 1 3 1 3 | 12 15 | 1707 | 0.016396 |
| 8 1 1 5 | 1 1 2 2 | 2 28 | 1866 | 0.005793 |
| 8 1 1 5 | 1 5 1 2 | 1 32 | 1917 | -0.008332 |
| 7 1 2 5 | 2 5 1 1 | 5 27 | 1856 | -0.007064 |
| 6 1 3 5 | 1 4 1 1 | 6 26 | 1844 | 0.005220 |
| 6 1 3 5 | 2 4 1 1 | 7 26 | 1845 | 0.008332 |
| 6 1 3 5 | 1 1 1 2 | 6 28 | 1870 | 0.005136 |
| 6 1 3 5 | 2 1 1 2 | 7 28 | 1871 | -0.009023 |
| 6 1 3 5 | 1 5 1 2 | 6 32 | 1922 | 0.006158 |
| 6 1 3 5 | 2 5 1 2 | 7 32 | 1923 | 0.013132 |
| 4 1 5 5 | 1 1 1 2 | 8 28 | 1872 | 0.005136 |
| 4 1 5 5 | 1 1 2 2 | 9 28 | 1873 | -0.011019 |
| 2 1 7 5 | 1 4 1 1 | 12 26 | 1850 | -0.006158 |
| 2 1 7 5 | 2 4 1 1 | 13 26 | 1851 | -0.013132 |
| 2 1 7 5 | 2 4 1 2 | 13 31 | 1916 | -0.005220 |
| 8 2 1 6 | 1 1 1 1 | 1 33 | 1930 | 0.007064 |
| 8 2 1 6 | 1 2 1 1 | 1 34 | 1943 | 0.011019 |
| 8 2 1 6 | 1 2 2 1 | 2 34 | 1944 | -0.005136 |
| 8 2 1 6 | 1 2 3 1 | 3 34 | 1945 | 0.009023 |
| 4 2 5 6 | 1 1 2 1 | 9 33 | 1938 | -0.005793 |
| 2 2 7 6 | 2 1 1 1 | 13 33 | 1942 | -0.005136 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9908
Printed all single excitations greater than 0.198486
Printed all double excitations greater than 0.004912
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 36.9833 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3267 %
Double Excitation Contribution : 1.6733 %
||T1||/||T2|| : 7.6656
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 | | 0.697288 |
| 7 6 | 1 1 | 10 | | 0.697288 |
+-----------------------------------------------------------------------------+
| 8 5 5 5 | 1 2 2 2 | 9 27 | 876 | 0.030546 |
| 4 6 1 6 | 1 2 3 1 | 3 33 | 948 | 0.030546 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9871
Printed all single excitations greater than 0.198320
Printed all double excitations greater than 0.025871
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 49.8917 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6428 %
Double Excitation Contribution : 5.3572 %
||T1||/||T2|| : 4.2032
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 | | 0.685168 |
| 3 2 | 1 1 | 4 | | 0.685167 |
+-----------------------------------------------------------------------------+
| 6 1 3 5 | 1 1 1 2 | 6 28 | 1870 | -0.088234 |
| 4 1 5 5 | 1 1 1 2 | 8 28 | 1872 | -0.072001 |
| 8 2 1 6 | 1 2 2 1 | 2 34 | 1944 | -0.088234 |
| 2 2 7 6 | 2 1 1 1 | 13 33 | 1942 | -0.072001 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9823
Printed all single excitations greater than 0.194569
Printed all double excitations greater than 0.046291
*******************************************************************************
--------------------------
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 1.3066206829 35.5549574203
2 1.3467744876 36.6475980249
3 1.8118047460 49.3017150569
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -196.580065073553243
@@ 4 2 -196.539911268948856
@@ 4 3 -196.074881010496938
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 35.5550 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5700 %
Double Excitation Contribution (+/-): 0.1042 % / 0.3259 %
||T1||/||T2|| : 15.2163
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 | | 0.694819 |
| 7 6 | 1 1 | 10 | | 0.694819 |
+-----------------------------------------------------------------------------+
| 7 2 5 1 | 1 2 2 3 | 15 6 | (-) 130 | 0.005210 |
| 8 2 6 1 | 1 2 1 3 | 17 6 | (-) 132 | 0.002802 |
| 5 2 7 1 | 1 1 1 2 | 18 3 | (+) 64 | 0.002885 |
| 5 2 7 1 | 1 1 1 2 | 18 3 | (-) 64 | -0.002949 |
| 5 2 7 1 | 1 1 1 3 | 18 5 | (+) 110 | -0.005729 |
| 5 2 7 1 | 2 2 1 3 | 19 6 | (-) 134 | -0.002699 |
| 7 1 5 2 | 1 1 2 1 | 15 7 | (+) 153 | 0.002834 |
| 7 1 5 2 | 1 1 2 1 | 15 7 | (-) 153 | 0.004889 |
| 7 1 5 2 | 1 3 2 1 | 15 9 | (+) 199 | 0.005012 |
| 7 1 5 2 | 1 4 2 1 | 15 10 | (+) 222 | 0.002810 |
| 7 1 5 2 | 1 4 2 1 | 15 10 | (-) 222 | 0.004523 |
| 8 1 6 2 | 1 4 1 1 | 17 10 | (-) 224 | 0.002643 |
| 5 1 7 2 | 2 1 1 1 | 19 7 | (-) 157 | -0.003016 |
| 5 1 7 2 | 2 4 1 1 | 19 10 | (-) 226 | -0.003450 |
| 3 6 1 5 | 2 1 3 2 | 6 15 | (-) 328 | -0.005210 |
| 1 6 3 5 | 1 1 1 2 | 8 15 | (+) 330 | 0.005012 |
| 1 6 3 5 | 2 1 1 2 | 9 15 | (+) 331 | -0.002810 |
| 1 6 3 5 | 2 1 1 2 | 9 15 | (-) 331 | 0.004523 |
| 1 6 3 5 | 5 1 1 2 | 12 15 | (+) 334 | 0.002834 |
| 1 6 3 5 | 5 1 1 2 | 12 15 | (-) 334 | -0.004889 |
| 8 6 6 5 | 1 1 1 2 | 17 15 | (-) 339 | 0.005070 |
| 5 6 7 5 | 1 1 1 2 | 18 15 | (-) 340 | 0.004587 |
| 5 6 7 5 | 3 1 1 2 | 20 15 | (-) 342 | 0.003852 |
| 5 6 7 5 | 6 1 1 2 | 23 15 | (+) 345 | 0.002663 |
| 5 6 7 5 | 6 1 1 2 | 23 15 | (-) 345 | -0.005724 |
| 3 5 1 6 | 2 2 3 1 | 6 18 | (-) 397 | -0.002802 |
| 3 5 1 6 | 1 3 2 1 | 3 19 | (+) 417 | 0.002885 |
| 3 5 1 6 | 1 3 2 1 | 3 19 | (-) 417 | 0.002949 |
| 3 5 1 6 | 1 3 3 1 | 5 19 | (+) 419 | -0.005729 |
| 3 5 1 6 | 2 4 3 1 | 6 20 | (-) 443 | 0.002699 |
| 1 5 3 6 | 2 2 1 1 | 9 18 | (-) 400 | 0.002643 |
| 1 5 3 6 | 2 4 1 1 | 9 20 | (-) 446 | -0.003450 |
| 1 5 3 6 | 5 4 1 1 | 12 20 | (-) 449 | 0.003016 |
| 7 5 5 6 | 1 1 2 1 | 15 17 | (+) 383 | 0.002663 |
| 7 5 5 6 | 1 1 2 1 | 15 17 | (-) 383 | 0.005724 |
| 7 5 5 6 | 1 2 2 1 | 15 18 | (-) 406 | -0.005070 |
| 7 5 5 6 | 1 3 2 1 | 15 19 | (-) 429 | -0.004587 |
| 7 5 5 6 | 1 5 2 1 | 15 21 | (-) 475 | 0.003852 |
| 8 5 6 6 | 1 5 1 1 | 17 21 | (-) 477 | 0.003504 |
| 5 5 7 6 | 3 2 1 1 | 20 18 | (-) 411 | 0.003504 |
| 5 5 7 6 | 3 4 1 1 | 20 20 | (-) 457 | -0.003992 |
| 5 5 7 6 | 2 5 1 1 | 19 21 | (+) 479 | -0.003750 |
| 5 5 7 6 | 2 5 1 1 | 19 21 | (-) 479 | -0.003992 |
| 3 1 2 1 | 2 4 1 3 | 5 14 | (+) 703 | -0.004903 |
| 2 1 3 1 | 2 1 1 3 | 7 11 | (+) 666 | -0.004775 |
| 4 2 1 2 | 1 2 1 1 | 1 17 | (+) 738 | -0.004775 |
| 8 3 5 3 | 1 2 1 1 | 8 19 | (+) 771 | -0.004903 |
| 4 5 1 5 | 1 1 1 2 | 1 26 | (+) 855 | -0.002822 |
| 4 5 1 5 | 1 1 1 2 | 1 26 | (-) 855 | 0.004376 |
| 4 5 1 5 | 1 1 2 2 | 2 26 | (+) 856 | -0.003013 |
| 4 5 1 5 | 1 1 2 2 | 2 26 | (-) 856 | 0.006210 |
| 4 5 1 5 | 1 1 3 2 | 3 26 | (-) 857 | 0.002748 |
| 4 5 1 5 | 1 2 3 2 | 3 27 | (-) 870 | 0.007177 |
| 4 5 1 5 | 1 6 3 2 | 3 31 | (-) 922 | -0.003024 |
| 3 5 2 5 | 1 2 1 2 | 4 27 | (+) 871 | 0.003513 |
| 3 5 2 5 | 2 2 1 2 | 5 27 | (-) 872 | -0.002948 |
| 2 5 3 5 | 1 1 1 2 | 6 26 | (-) 860 | 0.007837 |
| 2 5 3 5 | 2 1 1 2 | 7 26 | (+) 861 | -0.006066 |
| 2 5 3 5 | 1 2 1 2 | 6 27 | (-) 873 | 0.003774 |
| 2 5 3 5 | 1 6 1 2 | 6 31 | (+) 925 | -0.002822 |
| 2 5 3 5 | 1 6 1 2 | 6 31 | (-) 925 | 0.004376 |
| 2 5 3 5 | 2 6 1 2 | 7 31 | (+) 926 | -0.003013 |
| 2 5 3 5 | 2 6 1 2 | 7 31 | (-) 926 | 0.006210 |
| 8 5 5 5 | 1 1 1 2 | 8 26 | (+) 862 | -0.008208 |
| 8 5 5 5 | 1 1 1 2 | 8 26 | (-) 862 | 0.005364 |
| 8 5 5 5 | 1 2 2 2 | 9 27 | (-) 876 | -0.011947 |
| 8 5 5 5 | 1 6 1 2 | 8 31 | (-) 927 | -0.002748 |
| 7 5 6 5 | 2 6 1 1 | 11 25 | (-) 852 | 0.003024 |
| 7 5 6 5 | 2 2 1 2 | 11 27 | (-) 878 | -0.007165 |
| 7 5 6 5 | 2 6 1 2 | 11 31 | (+) 930 | -0.008208 |
| 7 5 6 5 | 2 6 1 2 | 11 31 | (-) 930 | 0.005364 |
| 6 5 7 5 | 2 6 1 2 | 13 31 | (-) 932 | 0.007837 |
| 4 6 1 6 | 1 1 1 1 | 1 32 | (+) 933 | -0.006066 |
| 4 6 1 6 | 1 2 1 1 | 1 33 | (-) 946 | -0.007165 |
| 4 6 1 6 | 1 2 3 1 | 3 33 | (-) 948 | -0.011947 |
| 8 6 5 6 | 1 1 1 1 | 8 32 | (-) 940 | 0.007177 |
| 8 6 5 6 | 1 1 2 1 | 9 32 | (+) 941 | 0.003513 |
| 7 6 6 6 | 1 1 1 1 | 10 32 | (-) 942 | -0.002948 |
| 7 6 6 6 | 2 1 1 1 | 11 32 | (-) 943 | -0.003774 |
| 3 6 5 1 | 2 1 2 3 | 17 5 | (-) 1093 | -0.003771 |
| 1 6 7 1 | 5 1 1 2 | 23 3 | (-) 1053 | -0.003135 |
| 1 6 7 1 | 5 1 1 3 | 23 5 | (-) 1099 | -0.003746 |
| 7 2 1 5 | 1 2 3 2 | 5 17 | (-) 1357 | 0.003771 |
| 1 2 7 5 | 1 2 1 2 | 19 17 | (-) 1371 | 0.002710 |
| 7 1 1 6 | 1 1 2 1 | 3 18 | (-) 1378 | 0.003135 |
| 7 1 1 6 | 1 1 3 1 | 5 18 | (-) 1380 | 0.003746 |
| 3 1 5 6 | 2 3 2 1 | 17 20 | (-) 1438 | -0.002710 |
| 1 1 7 6 | 2 3 1 1 | 20 20 | (-) 1441 | 0.003963 |
| 1 1 7 6 | 1 4 1 1 | 19 21 | (+) 1463 | 0.003301 |
| 1 1 7 6 | 1 4 1 1 | 19 21 | (-) 1463 | 0.003963 |
| 8 5 1 1 | 1 6 1 2 | 1 12 | (-) 1657 | -0.005479 |
| 8 5 1 1 | 1 5 1 3 | 1 17 | (-) 1722 | 0.006410 |
| 7 5 2 1 | 2 4 1 2 | 5 10 | (+) 1635 | 0.008056 |
| 7 5 2 1 | 2 4 1 2 | 5 10 | (-) 1635 | -0.008013 |
| 7 5 2 1 | 2 3 1 3 | 5 15 | (-) 1700 | 0.003916 |
| 7 5 2 1 | 1 4 1 3 | 4 16 | (-) 1712 | -0.004483 |
| 7 5 2 1 | 2 5 1 3 | 5 17 | (-) 1726 | 0.006226 |
| 6 5 3 1 | 2 5 1 2 | 7 11 | (-) 1650 | 0.006410 |
| 6 5 3 1 | 1 3 1 3 | 6 15 | (+) 1701 | -0.003218 |
| 6 5 3 1 | 1 3 1 3 | 6 15 | (-) 1701 | 0.005318 |
| 6 5 3 1 | 2 3 1 3 | 7 15 | (-) 1702 | -0.003922 |
| 6 5 3 1 | 1 4 1 3 | 6 16 | (-) 1714 | -0.006897 |
| 6 5 3 1 | 1 5 1 3 | 6 17 | (-) 1727 | -0.005479 |
| 6 5 3 1 | 2 5 1 3 | 7 17 | (-) 1728 | 0.008849 |
| 4 5 5 1 | 1 5 1 3 | 8 17 | (-) 1729 | -0.007052 |
| 3 5 6 1 | 2 3 1 2 | 11 9 | (-) 1628 | 0.003916 |
| 3 5 6 1 | 1 4 1 2 | 10 10 | (-) 1640 | -0.006897 |
| 3 5 6 1 | 2 5 1 2 | 11 11 | (-) 1654 | 0.008849 |
| 2 5 7 1 | 1 3 1 2 | 12 9 | (+) 1629 | -0.003218 |
| 2 5 7 1 | 1 3 1 2 | 12 9 | (-) 1629 | 0.005318 |
| 2 5 7 1 | 2 3 1 2 | 13 9 | (-) 1630 | -0.003922 |
| 2 5 7 1 | 1 4 1 2 | 12 10 | (-) 1642 | -0.004483 |
| 2 5 7 1 | 1 5 1 2 | 12 11 | (-) 1655 | -0.007052 |
| 2 5 7 1 | 2 5 1 2 | 13 11 | (-) 1656 | 0.006226 |
| 2 5 7 1 | 1 3 1 3 | 12 15 | (+) 1707 | 0.008056 |
| 2 5 7 1 | 1 3 1 3 | 12 15 | (-) 1707 | -0.008013 |
| 8 1 1 5 | 1 1 2 2 | 2 28 | (+) 1866 | -0.003460 |
| 8 1 1 5 | 1 5 1 2 | 1 32 | (-) 1917 | 0.003816 |
| 7 1 2 5 | 2 5 1 1 | 5 27 | (-) 1856 | -0.002866 |
| 6 1 3 5 | 2 4 1 1 | 7 26 | (-) 1845 | 0.003816 |
| 6 1 3 5 | 2 5 1 1 | 7 27 | (-) 1858 | -0.004708 |
| 6 1 3 5 | 2 1 1 2 | 7 28 | (-) 1871 | -0.003614 |
| 6 1 3 5 | 1 5 1 2 | 6 32 | (-) 1922 | -0.003333 |
| 6 1 3 5 | 2 5 1 2 | 7 32 | (-) 1923 | -0.005661 |
| 4 1 5 5 | 1 1 1 2 | 8 28 | (-) 1872 | 0.002709 |
| 4 1 5 5 | 1 1 2 2 | 9 28 | (+) 1873 | 0.003467 |
| 4 1 5 5 | 1 1 2 2 | 9 28 | (-) 1873 | -0.005083 |
| 2 1 7 5 | 1 4 1 1 | 12 26 | (-) 1850 | -0.003333 |
| 2 1 7 5 | 2 4 1 1 | 13 26 | (-) 1851 | -0.005661 |
| 2 1 7 5 | 1 5 1 2 | 12 32 | (-) 1928 | -0.004708 |
| 8 2 1 6 | 1 1 1 1 | 1 33 | (-) 1930 | -0.002866 |
| 8 2 1 6 | 1 2 1 1 | 1 34 | (-) 1943 | -0.005083 |
| 8 2 1 6 | 1 2 3 1 | 3 34 | (-) 1945 | -0.003614 |
| 4 2 5 6 | 1 1 2 1 | 9 33 | (+) 1938 | -0.003460 |
| 2 2 7 6 | 2 1 1 1 | 13 33 | (-) 1942 | 0.002709 |
| 3 3 6 7 | 1 2 1 1 | 10 36 | (+) 1978 | -0.003467 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9843
Printed all single excitations greater than 0.199569
Printed all double excitations greater than 0.002623
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 36.6476 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4811 %
Double Excitation Contribution (+/-): 0.1175 % / 0.4015 %
||T1||/||T2|| : 13.8460
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 | | -0.699456 |
| 7 6 | 1 1 | 10 | | 0.699457 |
+-----------------------------------------------------------------------------+
| 8 5 5 5 | 1 2 2 2 | 9 27 | (-) 876 | -0.015547 |
| 4 6 1 6 | 1 2 3 1 | 3 33 | (-) 948 | 0.015547 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9894
Printed all single excitations greater than 0.199480
Printed all double excitations greater than 0.014407
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 49.3017 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7788 %
Double Excitation Contribution (+/-): 0.2207 % / 1.0005 %
||T1||/||T2|| : 8.9937
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 | | 0.693548 |
| 3 2 | 1 1 | 4 | | 0.693586 |
+-----------------------------------------------------------------------------+
| 6 1 3 5 | 1 1 1 2 | 6 28 | (-) 1870 | 0.036192 |
| 8 2 1 6 | 1 2 2 1 | 2 34 | (-) 1944 | 0.036187 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9822
Printed all single excitations greater than 0.198775
Printed all double excitations greater than 0.022102
*******************************************************************************
--------------------------
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 1.0588084460 28.8116434294
2 1.1497110757 31.2852298113
3 1.4132922061 38.4576372208
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -196.827877310478300
@@ 5 2 -196.736974680798340
@@ 5 3 -196.473393550413221
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 28.8116 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3823 %
Double Excitation Contribution : 1.6177 %
||T1||/||T2|| : 7.7984
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 | | 0.700331 |
| 3 7 | 1 1 | 35 | | -0.700331 |
+-----------------------------------------------------------------------------+
| 6 6 2 6 | 2 1 1 1 | 20 32 | 1136 | -0.038016 |
| 6 7 2 7 | 2 1 1 1 | 20 34 | 1208 | 0.038016 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9919
Printed all single excitations greater than 0.198376
Printed all double excitations greater than 0.025438
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 31.2852 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2167 %
Double Excitation Contribution : 1.7833 %
||T1||/||T2|| : 7.4213
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 | | 0.693393 |
| 3 7 | 1 1 | 35 | | 0.693393 |
+-----------------------------------------------------------------------------+
| 6 6 2 6 | 2 1 1 1 | 20 32 | 1136 | -0.038161 |
| 6 7 2 7 | 2 1 1 1 | 20 34 | 1208 | -0.038161 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9821
Printed all single excitations greater than 0.198209
Printed all double excitations greater than 0.026708
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 38.4576 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3294 %
Double Excitation Contribution : 2.6706 %
||T1||/||T2|| : 6.0369
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 | | 0.974905 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 4 3 3 | 13 14 | 481 | 0.055590 |
| 6 1 2 1 | 2 3 1 3 | 20 13 | 452 | 0.042775 |
| 7 1 3 1 | 2 3 1 3 | 22 13 | 454 | 0.042775 |
| 3 1 7 1 | 1 2 1 3 | 35 12 | 431 | -0.041289 |
| 3 1 7 1 | 2 2 1 3 | 36 12 | 432 | -0.049917 |
| 2 5 6 5 | 2 3 1 2 | 34 28 | 1006 | -0.033432 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9811
Printed all single excitations greater than 0.197311
Printed all double excitations greater than 0.032684
*******************************************************************************
--------------------------
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 0.9745199618 26.5180371012
2 1.0233514619 27.8468098127
3 1.3576768103 36.9442653188
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -196.912165794686672
@@ 5 2 -196.863334294558939
@@ 5 3 -196.529008946171530
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 26.5180 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5951 %
Double Excitation Contribution (+/-): 0.1155 % / 0.2894 %
||T1||/||T2|| : 15.6843
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 | | 0.697394 |
| 3 7 | 1 1 | 35 | | 0.697394 |
+-----------------------------------------------------------------------------+
| 3 6 7 6 | 2 1 1 1 | 36 32 | (-) 1152 | -0.015304 |
| 3 7 7 7 | 2 1 1 1 | 36 34 | (-) 1224 | -0.015304 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9865
Printed all single excitations greater than 0.199595
Printed all double excitations greater than 0.012726
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 27.8468 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5279 %
Double Excitation Contribution (+/-): 0.1163 % / 0.3559 %
||T1||/||T2|| : 14.5189
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 | | -0.703002 |
| 3 7 | 1 1 | 35 | | 0.703002 |
+-----------------------------------------------------------------------------+
| 3 6 7 6 | 2 1 1 1 | 36 32 | (-) 1152 | 0.015939 |
| 3 7 7 7 | 2 1 1 1 | 36 34 | (-) 1224 | -0.015939 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9945
Printed all single excitations greater than 0.199527
Printed all double excitations greater than 0.013743
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 36.9443 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2368 %
Double Excitation Contribution (+/-): 0.2309 % / 0.5323 %
||T1||/||T2|| : 11.4027
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 | | 0.971774 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 4 3 3 | 13 14 | (-) 481 | 0.019871 |
| 6 1 2 1 | 2 3 1 3 | 20 13 | (+) 452 | 0.019854 |
| 6 1 2 1 | 2 3 1 3 | 20 13 | (-) 452 | -0.021800 |
| 7 1 3 1 | 2 3 1 3 | 22 13 | (+) 454 | 0.019854 |
| 7 1 3 1 | 2 3 1 3 | 22 13 | (-) 454 | -0.021800 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9729
Printed all single excitations greater than 0.199235
Printed all double excitations greater than 0.017473
*******************************************************************************
--------------------------
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 1.0257336826 27.9116333344
2 1.3289539775 36.1626772789
3 1.5727737123 42.7973497604
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -196.860952073895305
@@ 6 2 -196.557731779005195
@@ 6 3 -196.313912044210042
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 27.9116 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7302 %
Double Excitation Contribution : 2.2698 %
||T1||/||T2|| : 6.5618
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 | | 0.981996 |
+-----------------------------------------------------------------------------+
| 1 5 5 6 | 4 2 1 1 | 26 18 | 638 | -0.031555 |
| 1 5 5 6 | 1 5 1 1 | 23 21 | 743 | -0.035277 |
| 6 5 1 5 | 2 3 3 2 | 6 28 | 1455 | 0.057012 |
| 5 5 2 5 | 2 3 1 2 | 8 28 | 1457 | 0.040072 |
| 8 5 3 5 | 1 2 1 2 | 13 27 | 1439 | -0.033312 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9862
Printed all single excitations greater than 0.197717
Printed all double excitations greater than 0.030132
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 36.1627 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8861 %
Double Excitation Contribution : 2.1139 %
||T1||/||T2|| : 6.8048
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 | | 0.976897 |
+-----------------------------------------------------------------------------+
| 1 5 5 6 | 2 5 1 1 | 24 21 | 744 | -0.032786 |
| 1 5 6 5 | 1 4 1 2 | 18 29 | 1490 | 0.041839 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9783
Printed all single excitations greater than 0.197875
Printed all double excitations greater than 0.029079
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 42.7973 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8012 %
Double Excitation Contribution : 5.1988 %
||T1||/||T2|| : 4.2703
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 | | 0.961075 |
+-----------------------------------------------------------------------------+
| 1 1 5 2 | 1 3 2 1 | 28 9 | 316 | 0.048347 |
| 2 5 6 6 | 1 5 1 1 | 33 21 | 753 | -0.110594 |
| 5 8 1 7 | 1 1 2 1 | 7 23 | 799 | -0.067529 |
| 6 1 1 1 | 2 1 3 3 | 6 11 | 1064 | -0.057422 |
| 5 1 2 1 | 6 1 1 3 | 12 11 | 1070 | 0.066875 |
| 2 1 5 1 | 1 1 1 3 | 14 11 | 1072 | 0.050398 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9763
Printed all single excitations greater than 0.194732
Printed all double excitations greater than 0.045602
*******************************************************************************
--------------------------
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 1.0176029272 27.6903842248
2 1.2733684327 34.6501176618
3 1.5490944896 42.1530053334
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -196.869082829314493
@@ 6 2 -196.613317323845450
@@ 6 3 -196.337591266920953
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 27.6904 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4138 %
Double Excitation Contribution (+/-): 0.1250 % / 0.4612 %
||T1||/||T2|| : 13.0225
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 | | 0.991189 |
+-----------------------------------------------------------------------------+
| 6 5 1 5 | 2 3 3 2 | 6 28 | (-) 1455 | -0.024257 |
| 5 5 2 5 | 2 3 1 2 | 8 28 | (-) 1457 | -0.020662 |
| 8 5 3 5 | 1 2 1 2 | 13 27 | (-) 1439 | 0.017661 |
| 4 5 7 5 | 1 2 1 2 | 23 27 | (-) 1449 | 0.015910 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9920
Printed all single excitations greater than 0.199413
Printed all double excitations greater than 0.015313
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 34.6501 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3757 %
Double Excitation Contribution (+/-): 0.1661 % / 0.4581 %
||T1||/||T2|| : 12.6171
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 | | 0.969063 |
+-----------------------------------------------------------------------------+
| 1 5 6 5 | 1 4 1 2 | 18 29 | (-) 1490 | -0.019644 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9693
Printed all single excitations greater than 0.199375
Printed all double excitations greater than 0.015802
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 42.1530 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4711 %
Double Excitation Contribution (+/-): 0.3181 % / 1.2108 %
||T1||/||T2|| : 8.0253
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 | | 0.962040 |
+-----------------------------------------------------------------------------+
| 1 1 5 2 | 1 3 2 1 | 28 9 | (-) 316 | 0.026621 |
| 2 5 6 6 | 1 5 1 1 | 33 21 | (-) 753 | -0.051502 |
| 5 8 1 7 | 1 1 2 1 | 7 23 | (-) 799 | -0.034863 |
| 5 1 2 1 | 6 1 1 3 | 12 11 | (-) 1070 | -0.032048 |
| 2 1 5 1 | 1 1 1 3 | 14 11 | (-) 1072 | -0.024955 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9653
Printed all single excitations greater than 0.198465
Printed all double excitations greater than 0.024730
*******************************************************************************
--------------------------
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 1.0257336826 27.9116333344
2 1.3289539775 36.1626772789
3 1.5727737123 42.7973497604
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -196.860952073895305
@@ 7 2 -196.557731779005223
@@ 7 3 -196.313912044210042
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 27.9116 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7302 %
Double Excitation Contribution : 2.2698 %
||T1||/||T2|| : 6.5618
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 | | 0.981996 |
+-----------------------------------------------------------------------------+
| 1 5 5 7 | 5 1 1 1 | 27 18 | 639 | -0.031555 |
| 2 5 6 7 | 2 5 1 1 | 34 22 | 790 | -0.035277 |
| 7 5 1 5 | 2 4 2 2 | 4 29 | 1775 | -0.033312 |
| 4 5 6 5 | 1 4 1 2 | 18 29 | 1789 | 0.040072 |
| 1 5 7 5 | 2 4 1 2 | 20 29 | 1791 | 0.057012 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9862
Printed all single excitations greater than 0.197717
Printed all double excitations greater than 0.030132
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 36.1627 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8861 %
Double Excitation Contribution : 2.1139 %
||T1||/||T2|| : 6.8048
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 | | 0.976897 |
+-----------------------------------------------------------------------------+
| 3 5 7 7 | 1 5 1 1 | 35 22 | 791 | -0.032786 |
| 5 5 3 5 | 2 6 1 2 | 9 31 | 1826 | 0.041839 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9783
Printed all single excitations greater than 0.197875
Printed all double excitations greater than 0.029079
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 42.7973 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8012 %
Double Excitation Contribution : 5.1988 %
||T1||/||T2|| : 4.2703
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 | | 0.961075 |
+-----------------------------------------------------------------------------+
| 1 1 5 3 | 2 2 2 1 | 29 9 | 317 | 0.048347 |
| 5 5 1 7 | 2 6 2 1 | 8 23 | 800 | -0.110594 |
| 2 5 6 7 | 2 4 1 1 | 34 21 | 754 | -0.067529 |
| 7 1 1 1 | 1 3 1 3 | 1 13 | 1404 | 0.050398 |
| 7 1 1 1 | 1 3 2 3 | 3 13 | 1406 | 0.066875 |
| 4 1 6 1 | 1 2 1 3 | 18 12 | 1398 | -0.057422 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9763
Printed all single excitations greater than 0.194732
Printed all double excitations greater than 0.045602
*******************************************************************************
--------------------------
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 1.0176029272 27.6903842248
2 1.2733684327 34.6501176618
3 1.5490944896 42.1530053334
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -196.869082829314465
@@ 7 2 -196.613317323845450
@@ 7 3 -196.337591266920981
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 27.6904 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4138 %
Double Excitation Contribution (+/-): 0.1250 % / 0.4612 %
||T1||/||T2|| : 13.0225
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 | | 0.991189 |
+-----------------------------------------------------------------------------+
| 7 5 1 5 | 2 4 2 2 | 4 29 | (-) 1775 | 0.017661 |
| 5 5 3 5 | 5 4 1 2 | 12 29 | (-) 1783 | 0.015910 |
| 4 5 6 5 | 1 4 1 2 | 18 29 | (-) 1789 | -0.020662 |
| 1 5 7 5 | 2 4 1 2 | 20 29 | (-) 1791 | -0.024257 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9920
Printed all single excitations greater than 0.199413
Printed all double excitations greater than 0.015313
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 34.6501 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3757 %
Double Excitation Contribution (+/-): 0.1661 % / 0.4581 %
||T1||/||T2|| : 12.6171
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 | | 0.969063 |
+-----------------------------------------------------------------------------+
| 5 5 3 5 | 2 6 1 2 | 9 31 | (-) 1826 | -0.019644 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9693
Printed all single excitations greater than 0.199375
Printed all double excitations greater than 0.015802
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 42.1530 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4711 %
Double Excitation Contribution (+/-): 0.3181 % / 1.2108 %
||T1||/||T2|| : 8.0253
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 | | 0.962040 |
+-----------------------------------------------------------------------------+
| 1 1 5 3 | 2 2 2 1 | 29 9 | (-) 317 | 0.026621 |
| 5 5 1 7 | 2 6 2 1 | 8 23 | (-) 800 | -0.051502 |
| 2 5 6 7 | 2 4 1 1 | 34 21 | (-) 754 | -0.034863 |
| 7 1 1 1 | 1 3 1 3 | 1 13 | (-) 1404 | -0.024955 |
| 7 1 1 1 | 1 3 2 3 | 3 13 | (-) 1406 | -0.032048 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9653
Printed all single excitations greater than 0.198465
Printed all double excitations greater than 0.024730
*******************************************************************************
--------------------------
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
3 2.13372512D+00 2.91451812D-03 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 1.05789049
2 1.05880845
3 2.13372512
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
3 0.00291452
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
SYMMETRY CLASS NR. 8
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.0578904073 28.7866623257
2 1.0588084459 28.8116434249
3 2.0261067736 55.1331698668
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -196.828795349175493
@@ 8 2 -196.827877310645761
@@ 8 3 -195.860578982899739
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 28.7867 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4323 %
Double Excitation Contribution : 1.5677 %
||T1||/||T2|| : 7.9237
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 | | -0.700229 |
| 3 6 | 1 1 | 10 | | 0.700228 |
+-----------------------------------------------------------------------------+
| 4 5 5 5 | 1 2 2 2 | 9 27 | 1873 | 0.026990 |
| 8 6 1 6 | 1 2 3 1 | 3 33 | 1945 | -0.026990 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9910
Printed all single excitations greater than 0.198426
Printed all double excitations greater than 0.025042
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 28.8116 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3823 %
Double Excitation Contribution : 1.6177 %
||T1||/||T2|| : 7.7984
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 | | 0.700329 |
| 3 6 | 1 1 | 10 | | 0.700332 |
+-----------------------------------------------------------------------------+
| 4 5 5 5 | 1 2 2 2 | 9 27 | 1873 | 0.027398 |
| 8 6 1 6 | 1 2 3 1 | 3 33 | 1945 | 0.027398 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9912
Printed all single excitations greater than 0.198376
Printed all double excitations greater than 0.025438
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 55.1332 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1723 %
Double Excitation Contribution : 99.8277 %
||T1||/||T2|| : 0.0415
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 | | -0.016922 |
| 3 6 | 1 1 | 10 | | 0.016922 |
| 6 3 | 1 1 | 6 | | 0.023869 |
| 7 2 | 1 1 | 4 | | -0.023884 |
+-----------------------------------------------------------------------------+
| 1 5 6 7 | 1 1 1 1 | 18 18 | 877 | 0.695556 |
| 3 5 5 6 | 2 3 2 1 | 17 19 | 1428 | -0.695539 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9845
Printed all single excitations greater than 0.008301
Printed all double excitations greater than 0.199828
*******************************************************************************
--------------------------
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 1.0233525640 27.8468398023
2 1.0592758428 28.8243619424
3 2.0032734124 54.5118425015
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -196.863333192459066
@@ 8 2 -196.827409913713524
@@ 8 3 -195.883412344133205
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 27.8468 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5279 %
Double Excitation Contribution (+/-): 0.1163 % / 0.3559 %
||T1||/||T2|| : 14.5192
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 | | 0.703002 |
| 3 6 | 1 1 | 10 | | 0.703002 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 4 1 2 3 | 10 3 | (-) 82 | -0.004285 |
| 5 4 1 1 | 6 1 2 3 | 12 3 | (-) 84 | -0.004285 |
| 1 4 5 1 | 1 1 1 3 | 23 3 | (-) 95 | -0.005855 |
| 1 4 5 1 | 3 1 1 3 | 25 3 | (-) 97 | -0.005855 |
| 1 4 5 1 | 2 1 2 3 | 29 3 | (+) 101 | -0.003268 |
| 1 4 5 1 | 2 1 2 3 | 29 3 | (-) 101 | -0.003968 |
| 1 4 5 1 | 4 1 2 3 | 31 3 | (+) 103 | -0.003268 |
| 1 4 5 1 | 4 1 2 3 | 31 3 | (-) 103 | -0.003968 |
| 3 4 7 1 | 2 1 1 3 | 36 3 | (-) 108 | 0.004244 |
| 5 3 1 2 | 2 1 1 1 | 2 4 | (-) 110 | 0.004244 |
| 1 3 5 2 | 2 2 2 1 | 29 5 | (-) 173 | 0.008654 |
| 1 3 5 2 | 4 2 2 1 | 31 5 | (-) 175 | 0.008654 |
| 3 3 7 2 | 1 2 1 1 | 35 5 | (+) 179 | 0.005565 |
| 3 3 7 2 | 1 2 1 1 | 35 5 | (-) 179 | 0.005604 |
| 5 2 1 3 | 1 1 1 1 | 1 6 | (+) 181 | 0.005565 |
| 5 2 1 3 | 1 1 1 1 | 1 6 | (-) 181 | 0.005604 |
| 7 2 3 3 | 2 2 1 1 | 22 7 | (-) 238 | 0.008091 |
| 1 2 5 3 | 2 2 1 1 | 24 7 | (-) 240 | 0.006030 |
| 1 2 5 3 | 1 2 2 1 | 28 7 | (+) 244 | 0.003619 |
| 1 2 5 3 | 3 2 2 1 | 30 7 | (-) 246 | 0.003735 |
| 5 8 1 5 | 6 1 2 1 | 12 8 | (+) 264 | 0.004185 |
| 5 8 1 5 | 6 1 2 1 | 12 8 | (-) 264 | 0.006030 |
| 5 8 1 5 | 2 1 3 1 | 14 8 | (-) 266 | 0.008091 |
| 5 8 1 5 | 6 1 3 1 | 18 8 | (-) 270 | 0.003735 |
| 5 7 1 6 | 2 2 2 1 | 8 11 | (-) 368 | -0.006620 |
| 5 7 1 6 | 4 2 2 1 | 10 11 | (-) 370 | -0.006620 |
| 5 7 1 6 | 2 2 3 1 | 14 11 | (+) 374 | -0.003463 |
| 5 7 1 6 | 4 2 3 1 | 16 11 | (+) 376 | -0.003463 |
| 5 6 1 7 | 1 2 1 1 | 1 13 | (-) 433 | 0.007323 |
| 5 6 1 7 | 3 2 1 1 | 3 13 | (+) 435 | 0.005495 |
| 5 6 1 7 | 3 2 1 1 | 3 13 | (-) 435 | 0.005884 |
| 5 6 1 7 | 1 2 2 1 | 7 13 | (-) 439 | 0.004053 |
| 5 6 1 7 | 3 2 2 1 | 9 13 | (+) 441 | 0.004450 |
| 5 6 1 7 | 3 2 2 1 | 9 13 | (-) 441 | 0.005121 |
| 5 6 1 7 | 2 2 3 1 | 14 13 | (-) 446 | -0.004726 |
| 5 6 1 7 | 4 2 3 1 | 16 13 | (-) 448 | -0.007466 |
| 6 6 2 7 | 2 2 1 1 | 20 13 | (-) 452 | -0.004903 |
| 7 6 3 7 | 2 2 1 1 | 22 13 | (-) 454 | -0.003826 |
| 1 6 5 7 | 2 1 1 1 | 24 12 | (-) 420 | -0.007466 |
| 1 6 5 7 | 4 1 1 1 | 26 12 | (-) 422 | -0.004726 |
| 1 6 5 7 | 3 1 2 1 | 30 12 | (-) 426 | -0.003826 |
| 1 6 5 7 | 5 1 2 1 | 32 12 | (+) 428 | -0.009486 |
| 1 6 5 7 | 5 1 2 1 | 32 12 | (-) 428 | -0.004903 |
| 1 6 5 7 | 5 2 1 1 | 27 13 | (+) 459 | 0.005495 |
| 1 6 5 7 | 5 2 1 1 | 27 13 | (-) 459 | 0.005884 |
| 1 6 5 7 | 2 2 2 1 | 29 13 | (+) 461 | 0.005427 |
| 1 6 5 7 | 2 2 2 1 | 29 13 | (-) 461 | 0.007324 |
| 2 6 6 7 | 1 2 1 1 | 33 13 | (-) 465 | 0.005121 |
| 3 6 7 7 | 1 2 1 1 | 35 13 | (-) 467 | 0.004053 |
| 6 1 1 3 | 1 1 2 1 | 3 8 | (+) 632 | 0.003646 |
| 6 1 1 3 | 1 1 3 1 | 5 8 | (+) 634 | -0.008664 |
| 6 7 1 5 | 2 2 3 2 | 6 16 | (-) 819 | -0.005268 |
| 5 7 2 5 | 1 2 1 2 | 7 16 | (-) 820 | -0.004875 |
| 5 7 2 5 | 3 2 1 2 | 9 16 | (+) 822 | 0.005569 |
| 5 7 2 5 | 4 2 1 2 | 10 16 | (+) 823 | 0.002831 |
| 5 7 2 5 | 4 2 1 2 | 10 16 | (-) 823 | -0.004639 |
| 2 7 5 5 | 2 2 2 2 | 17 16 | (+) 830 | 0.003099 |
| 2 7 5 5 | 2 2 2 2 | 17 16 | (-) 830 | -0.005489 |
| 1 7 6 5 | 1 2 1 2 | 18 16 | (-) 831 | 0.005815 |
| 1 7 6 5 | 2 2 1 2 | 19 16 | (+) 832 | -0.005378 |
| 1 7 6 5 | 2 2 1 2 | 19 16 | (-) 832 | 0.004397 |
| 1 7 6 5 | 4 2 1 2 | 21 16 | (-) 834 | -0.004189 |
| 6 8 1 6 | 1 1 3 1 | 5 17 | (-) 841 | 0.003789 |
| 6 5 1 7 | 1 1 3 1 | 5 18 | (-) 864 | -0.002976 |
| 6 5 1 7 | 2 2 3 1 | 6 19 | (-) 888 | 0.003144 |
| 6 5 1 7 | 1 3 3 1 | 5 20 | (-) 910 | -0.002753 |
| 6 5 1 7 | 1 6 2 1 | 3 23 | (-) 977 | 0.003339 |
| 6 5 1 7 | 1 6 3 1 | 5 23 | (-) 979 | 0.003573 |
| 5 5 2 7 | 2 1 1 1 | 8 18 | (-) 867 | 0.003331 |
| 5 5 2 7 | 1 2 1 1 | 7 19 | (-) 889 | 0.003706 |
| 5 5 2 7 | 2 2 1 1 | 8 19 | (-) 890 | -0.003820 |
| 5 5 2 7 | 4 2 1 1 | 10 19 | (-) 892 | 0.003923 |
| 5 5 2 7 | 3 3 1 1 | 9 20 | (+) 914 | 0.003038 |
| 5 5 2 7 | 3 6 1 1 | 9 23 | (+) 983 | 0.002785 |
| 1 5 6 7 | 2 1 1 1 | 19 18 | (-) 878 | 0.002971 |
| 1 5 6 7 | 2 2 1 1 | 19 19 | (-) 901 | -0.003511 |
| 1 5 6 7 | 4 2 1 1 | 21 19 | (+) 903 | -0.005188 |
| 1 5 6 7 | 4 2 1 1 | 21 19 | (-) 903 | 0.004129 |
| 1 5 6 7 | 3 3 1 1 | 20 20 | (-) 925 | -0.003372 |
| 7 1 1 2 | 1 3 2 1 | 3 9 | (+) 1184 | 0.003646 |
| 7 1 1 2 | 1 3 3 1 | 5 9 | (+) 1186 | -0.008664 |
| 7 6 1 5 | 2 2 3 2 | 6 16 | (-) 1348 | -0.005268 |
| 5 6 3 5 | 1 2 1 2 | 8 16 | (+) 1350 | 0.005569 |
| 5 6 3 5 | 2 2 1 2 | 9 16 | (+) 1351 | -0.002831 |
| 5 6 3 5 | 2 2 1 2 | 9 16 | (-) 1351 | 0.004639 |
| 5 6 3 5 | 5 2 1 2 | 12 16 | (-) 1354 | -0.004875 |
| 3 6 5 5 | 2 2 2 2 | 17 16 | (-) 1359 | 0.005815 |
| 4 6 6 5 | 1 2 1 2 | 18 16 | (+) 1360 | -0.005378 |
| 4 6 6 5 | 1 2 1 2 | 18 16 | (-) 1360 | 0.004397 |
| 1 6 7 5 | 2 2 1 2 | 20 16 | (-) 1362 | 0.004189 |
| 1 6 7 5 | 5 2 1 2 | 23 16 | (+) 1365 | 0.003099 |
| 1 6 7 5 | 5 2 1 2 | 23 16 | (-) 1365 | -0.005489 |
| 7 5 1 6 | 1 1 3 1 | 5 17 | (-) 1370 | 0.003789 |
| 7 5 1 6 | 1 2 2 1 | 3 18 | (-) 1391 | 0.003339 |
| 7 5 1 6 | 1 2 3 1 | 5 18 | (-) 1393 | 0.003573 |
| 7 5 1 6 | 1 3 3 1 | 5 19 | (-) 1416 | -0.002976 |
| 7 5 1 6 | 2 4 3 1 | 6 20 | (-) 1440 | 0.003144 |
| 7 5 1 6 | 1 5 3 1 | 5 21 | (-) 1462 | 0.002753 |
| 8 5 2 6 | 1 3 1 1 | 7 19 | (-) 1418 | 0.003331 |
| 8 5 2 6 | 1 4 1 1 | 7 20 | (-) 1441 | -0.003820 |
| 5 5 3 6 | 1 2 1 1 | 8 18 | (+) 1396 | 0.002785 |
| 5 5 3 6 | 2 4 1 1 | 9 20 | (-) 1443 | -0.003923 |
| 5 5 3 6 | 5 4 1 1 | 12 20 | (-) 1446 | 0.003706 |
| 5 5 3 6 | 1 5 1 1 | 8 21 | (+) 1465 | -0.003038 |
| 4 5 6 6 | 1 3 1 1 | 18 19 | (-) 1429 | 0.002971 |
| 4 5 6 6 | 1 4 1 1 | 18 20 | (-) 1452 | -0.003511 |
| 1 5 7 6 | 2 4 1 1 | 20 20 | (-) 1454 | -0.004129 |
| 1 5 7 6 | 1 5 1 1 | 19 21 | (-) 1476 | 0.003372 |
| 4 1 5 1 | 1 5 2 3 | 9 15 | (+) 1717 | -0.004185 |
| 8 2 1 2 | 1 2 1 1 | 1 17 | (+) 1735 | -0.003619 |
| 8 5 1 5 | 1 1 2 2 | 2 26 | (-) 1853 | 0.007569 |
| 8 5 1 5 | 1 2 3 2 | 3 27 | (-) 1867 | 0.005470 |
| 8 5 1 5 | 1 6 3 2 | 3 31 | (-) 1919 | -0.003342 |
| 7 5 2 5 | 1 2 1 2 | 4 27 | (-) 1868 | -0.003724 |
| 7 5 2 5 | 2 2 1 2 | 5 27 | (-) 1869 | -0.003128 |
| 6 5 3 5 | 1 1 1 2 | 6 26 | (-) 1857 | 0.008007 |
| 6 5 3 5 | 2 1 1 2 | 7 26 | (+) 1858 | -0.005427 |
| 6 5 3 5 | 1 2 1 2 | 6 27 | (-) 1870 | 0.003772 |
| 6 5 3 5 | 2 5 1 2 | 7 30 | (+) 1910 | -0.004450 |
| 6 5 3 5 | 2 6 1 2 | 7 31 | (-) 1923 | 0.007569 |
| 4 5 5 5 | 1 1 1 2 | 8 26 | (-) 1859 | 0.006232 |
| 4 5 5 5 | 1 2 2 2 | 9 27 | (-) 1873 | -0.013520 |
| 3 5 6 5 | 1 4 1 1 | 10 23 | (+) 1822 | -0.002811 |
| 3 5 6 5 | 2 6 1 1 | 11 25 | (-) 1849 | 0.003342 |
| 3 5 6 5 | 2 2 1 2 | 11 27 | (+) 1875 | 0.009486 |
| 3 5 6 5 | 2 2 1 2 | 11 27 | (-) 1875 | -0.009631 |
| 3 5 6 5 | 2 6 1 2 | 11 31 | (-) 1927 | 0.006232 |
| 2 5 7 5 | 1 4 1 1 | 12 23 | (+) 1824 | -0.002811 |
| 2 5 7 5 | 2 6 1 2 | 13 31 | (-) 1929 | 0.008007 |
| 8 6 1 6 | 1 2 1 1 | 1 33 | (-) 1943 | -0.009631 |
| 8 6 1 6 | 1 2 3 1 | 3 33 | (-) 1945 | -0.013520 |
| 4 6 5 6 | 1 1 1 1 | 8 32 | (-) 1937 | 0.005470 |
| 4 6 5 6 | 1 1 2 1 | 9 32 | (-) 1938 | -0.003724 |
| 3 6 6 6 | 1 1 1 1 | 10 32 | (-) 1939 | -0.003128 |
| 3 6 6 6 | 2 1 1 1 | 11 32 | (-) 1940 | -0.003772 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9961
Printed all single excitations greater than 0.199527
Printed all double excitations greater than 0.002748
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 28.8244 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4715 %
Double Excitation Contribution (+/-): 0.1345 % / 0.3940 %
||T1||/||T2|| : 13.7187
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 | | 0.703895 |
| 3 6 | 1 1 | 10 | | -0.703896 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 4 1 2 3 | 10 3 | (-) 82 | 0.004343 |
| 5 4 1 1 | 6 1 2 3 | 12 3 | (-) 84 | -0.004343 |
| 1 4 5 1 | 1 1 1 3 | 23 3 | (-) 95 | 0.005913 |
| 1 4 5 1 | 3 1 1 3 | 25 3 | (-) 97 | -0.005913 |
| 1 4 5 1 | 2 1 2 3 | 29 3 | (+) 101 | 0.003431 |
| 1 4 5 1 | 2 1 2 3 | 29 3 | (-) 101 | 0.004193 |
| 1 4 5 1 | 4 1 2 3 | 31 3 | (+) 103 | -0.003431 |
| 1 4 5 1 | 4 1 2 3 | 31 3 | (-) 103 | -0.004193 |
| 3 4 7 1 | 2 1 1 3 | 36 3 | (-) 108 | -0.004305 |
| 5 3 1 2 | 2 1 1 1 | 2 4 | (-) 110 | 0.004305 |
| 1 3 5 2 | 2 2 2 1 | 29 5 | (-) 173 | -0.008789 |
| 1 3 5 2 | 4 2 2 1 | 31 5 | (-) 175 | 0.008789 |
| 3 3 7 2 | 1 2 1 1 | 35 5 | (+) 179 | -0.005786 |
| 3 3 7 2 | 1 2 1 1 | 35 5 | (-) 179 | -0.005889 |
| 5 2 1 3 | 1 1 1 1 | 1 6 | (+) 181 | 0.005786 |
| 5 2 1 3 | 1 1 1 1 | 1 6 | (-) 181 | 0.005889 |
| 7 2 3 3 | 2 2 1 1 | 22 7 | (-) 238 | -0.008351 |
| 1 2 5 3 | 2 2 1 1 | 24 7 | (-) 240 | 0.006170 |
| 1 2 5 3 | 1 2 2 1 | 28 7 | (+) 244 | -0.003575 |
| 1 2 5 3 | 3 2 2 1 | 30 7 | (-) 246 | 0.003865 |
| 5 8 1 5 | 6 1 2 1 | 12 8 | (+) 264 | -0.004344 |
| 5 8 1 5 | 6 1 2 1 | 12 8 | (-) 264 | -0.006170 |
| 5 8 1 5 | 2 1 3 1 | 14 8 | (-) 266 | 0.008351 |
| 5 8 1 5 | 6 1 3 1 | 18 8 | (-) 270 | -0.003865 |
| 5 7 1 6 | 2 2 2 1 | 8 11 | (-) 368 | 0.006898 |
| 5 7 1 6 | 4 2 2 1 | 10 11 | (-) 370 | -0.006898 |
| 5 7 1 6 | 2 2 3 1 | 14 11 | (+) 374 | 0.003722 |
| 5 7 1 6 | 4 2 3 1 | 16 11 | (+) 376 | -0.003722 |
| 5 6 1 7 | 1 2 1 1 | 1 13 | (-) 433 | -0.007428 |
| 5 6 1 7 | 3 2 1 1 | 3 13 | (+) 435 | 0.005847 |
| 5 6 1 7 | 3 2 1 1 | 3 13 | (-) 435 | 0.005963 |
| 5 6 1 7 | 1 2 2 1 | 7 13 | (-) 439 | -0.004265 |
| 5 6 1 7 | 3 2 2 1 | 9 13 | (+) 441 | 0.005282 |
| 5 6 1 7 | 3 2 2 1 | 9 13 | (-) 441 | 0.005650 |
| 5 6 1 7 | 6 2 2 1 | 12 13 | (-) 444 | 0.003364 |
| 5 6 1 7 | 2 2 3 1 | 14 13 | (-) 446 | 0.005559 |
| 5 6 1 7 | 4 2 3 1 | 16 13 | (-) 448 | -0.009614 |
| 6 6 2 7 | 1 2 1 1 | 19 13 | (-) 451 | 0.003788 |
| 6 6 2 7 | 2 2 1 1 | 20 13 | (-) 452 | 0.004990 |
| 7 6 3 7 | 2 1 1 1 | 22 12 | (-) 418 | -0.003364 |
| 1 6 5 7 | 2 1 1 1 | 24 12 | (-) 420 | 0.009614 |
| 1 6 5 7 | 4 1 1 1 | 26 12 | (-) 422 | -0.005559 |
| 1 6 5 7 | 2 1 2 1 | 29 12 | (-) 425 | -0.003788 |
| 1 6 5 7 | 5 1 2 1 | 32 12 | (+) 428 | -0.009994 |
| 1 6 5 7 | 5 1 2 1 | 32 12 | (-) 428 | -0.004991 |
| 1 6 5 7 | 5 2 1 1 | 27 13 | (+) 459 | -0.005847 |
| 1 6 5 7 | 5 2 1 1 | 27 13 | (-) 459 | -0.005963 |
| 1 6 5 7 | 2 2 2 1 | 29 13 | (+) 461 | 0.005536 |
| 1 6 5 7 | 2 2 2 1 | 29 13 | (-) 461 | 0.007428 |
| 2 6 6 7 | 1 2 1 1 | 33 13 | (-) 465 | -0.005650 |
| 3 6 7 7 | 1 2 1 1 | 35 13 | (-) 467 | 0.004265 |
| 6 1 1 3 | 1 1 2 1 | 3 8 | (+) 632 | -0.003631 |
| 6 1 1 3 | 1 1 3 1 | 5 8 | (+) 634 | 0.008776 |
| 6 7 1 5 | 2 2 3 2 | 6 16 | (-) 819 | -0.005409 |
| 5 7 2 5 | 1 2 1 2 | 7 16 | (-) 820 | -0.004851 |
| 5 7 2 5 | 3 2 1 2 | 9 16 | (+) 822 | 0.005624 |
| 5 7 2 5 | 4 2 1 2 | 10 16 | (+) 823 | 0.002953 |
| 5 7 2 5 | 4 2 1 2 | 10 16 | (-) 823 | -0.004851 |
| 2 7 5 5 | 2 2 2 2 | 17 16 | (-) 830 | -0.004361 |
| 1 7 6 5 | 1 2 1 2 | 18 16 | (-) 831 | 0.006230 |
| 1 7 6 5 | 2 2 1 2 | 19 16 | (+) 832 | -0.005618 |
| 1 7 6 5 | 2 2 1 2 | 19 16 | (-) 832 | 0.004724 |
| 1 7 6 5 | 4 2 1 2 | 21 16 | (-) 834 | -0.004361 |
| 6 8 1 6 | 1 1 3 1 | 5 17 | (-) 841 | -0.003831 |
| 6 5 1 7 | 1 1 3 1 | 5 18 | (-) 864 | 0.002963 |
| 6 5 1 7 | 2 2 3 1 | 6 19 | (-) 888 | -0.003241 |
| 5 5 2 7 | 2 1 1 1 | 8 18 | (-) 867 | -0.003027 |
| 5 5 2 7 | 1 2 1 1 | 7 19 | (-) 889 | -0.003874 |
| 5 5 2 7 | 2 2 1 1 | 8 19 | (-) 890 | 0.003705 |
| 5 5 2 7 | 4 2 1 1 | 10 19 | (-) 892 | -0.003874 |
| 1 5 6 7 | 1 1 1 1 | 18 18 | (+) 877 | 0.004804 |
| 1 5 6 7 | 1 1 1 1 | 18 18 | (-) 877 | -0.004723 |
| 1 5 6 7 | 2 1 1 1 | 19 18 | (+) 878 | 0.005856 |
| 1 5 6 7 | 2 1 1 1 | 19 18 | (-) 878 | -0.004586 |
| 1 5 6 7 | 1 2 1 1 | 18 19 | (+) 900 | -0.005678 |
| 1 5 6 7 | 1 2 1 1 | 18 19 | (-) 900 | 0.004173 |
| 1 5 6 7 | 2 2 1 1 | 19 19 | (+) 901 | -0.007388 |
| 1 5 6 7 | 2 2 1 1 | 19 19 | (-) 901 | 0.006270 |
| 7 1 1 2 | 1 3 2 1 | 3 9 | (+) 1184 | 0.003631 |
| 7 1 1 2 | 1 3 3 1 | 5 9 | (+) 1186 | -0.008776 |
| 7 6 1 5 | 1 2 3 2 | 5 16 | (+) 1347 | -0.003169 |
| 7 6 1 5 | 2 2 3 2 | 6 16 | (-) 1348 | 0.005409 |
| 5 6 3 5 | 1 2 1 2 | 8 16 | (+) 1350 | -0.005624 |
| 5 6 3 5 | 2 2 1 2 | 9 16 | (+) 1351 | 0.002953 |
| 5 6 3 5 | 2 2 1 2 | 9 16 | (-) 1351 | -0.004851 |
| 5 6 3 5 | 5 2 1 2 | 12 16 | (-) 1354 | 0.004851 |
| 3 6 5 5 | 2 2 2 2 | 17 16 | (-) 1359 | -0.006230 |
| 4 6 6 5 | 1 2 1 2 | 18 16 | (+) 1360 | 0.005618 |
| 4 6 6 5 | 1 2 1 2 | 18 16 | (-) 1360 | -0.004724 |
| 1 6 7 5 | 2 2 1 2 | 20 16 | (-) 1362 | -0.004361 |
| 1 6 7 5 | 5 2 1 2 | 23 16 | (-) 1365 | 0.004361 |
| 7 5 1 6 | 1 1 3 1 | 5 17 | (-) 1370 | 0.003831 |
| 7 5 1 6 | 1 3 3 1 | 5 19 | (-) 1416 | -0.002963 |
| 7 5 1 6 | 2 4 3 1 | 6 20 | (-) 1440 | 0.003241 |
| 8 5 2 6 | 1 3 1 1 | 7 19 | (-) 1418 | 0.003026 |
| 8 5 2 6 | 1 4 1 1 | 7 20 | (-) 1441 | -0.003705 |
| 5 5 3 6 | 2 4 1 1 | 9 20 | (-) 1443 | -0.003874 |
| 5 5 3 6 | 5 4 1 1 | 12 20 | (-) 1446 | 0.003874 |
| 3 5 5 6 | 2 3 2 1 | 17 19 | (-) 1428 | 0.004723 |
| 3 5 5 6 | 2 4 2 1 | 17 20 | (-) 1451 | -0.004173 |
| 4 5 6 6 | 1 3 1 1 | 18 19 | (-) 1429 | 0.004585 |
| 4 5 6 6 | 1 4 1 1 | 18 20 | (-) 1452 | -0.006270 |
| 4 1 5 1 | 1 5 2 3 | 9 15 | (+) 1717 | -0.004345 |
| 8 2 1 2 | 1 2 1 1 | 1 17 | (+) 1735 | -0.003575 |
| 8 5 1 5 | 1 1 2 2 | 2 26 | (-) 1853 | -0.007632 |
| 8 5 1 5 | 1 2 3 2 | 3 27 | (-) 1867 | -0.005414 |
| 8 5 1 5 | 1 6 3 2 | 3 31 | (-) 1919 | -0.003364 |
| 7 5 2 5 | 1 2 1 2 | 4 27 | (-) 1868 | 0.003766 |
| 7 5 2 5 | 2 2 1 2 | 5 27 | (-) 1869 | 0.003137 |
| 6 5 3 5 | 1 1 1 2 | 6 26 | (-) 1857 | -0.010209 |
| 6 5 3 5 | 2 1 1 2 | 7 26 | (+) 1858 | 0.005535 |
| 6 5 3 5 | 1 2 1 2 | 6 27 | (-) 1870 | -0.003788 |
| 6 5 3 5 | 2 5 1 2 | 7 30 | (+) 1910 | 0.005282 |
| 6 5 3 5 | 2 6 1 2 | 7 31 | (-) 1923 | 0.007632 |
| 4 5 5 5 | 1 1 1 2 | 8 26 | (-) 1859 | -0.006155 |
| 4 5 5 5 | 1 2 2 2 | 9 27 | (-) 1873 | 0.013819 |
| 3 5 6 5 | 1 4 1 1 | 10 23 | (+) 1822 | -0.002953 |
| 3 5 6 5 | 2 6 1 1 | 11 25 | (-) 1849 | -0.003364 |
| 3 5 6 5 | 2 2 1 2 | 11 27 | (+) 1875 | -0.009994 |
| 3 5 6 5 | 2 2 1 2 | 11 27 | (-) 1875 | 0.009381 |
| 3 5 6 5 | 2 6 1 2 | 11 31 | (-) 1927 | 0.006154 |
| 2 5 7 5 | 1 4 1 1 | 12 23 | (+) 1824 | 0.002953 |
| 2 5 7 5 | 2 6 1 2 | 13 31 | (-) 1929 | 0.010209 |
| 8 6 1 6 | 1 2 1 1 | 1 33 | (-) 1943 | -0.009381 |
| 8 6 1 6 | 1 2 3 1 | 3 33 | (-) 1945 | -0.013819 |
| 4 6 5 6 | 1 1 1 1 | 8 32 | (-) 1937 | 0.005414 |
| 4 6 5 6 | 1 1 2 1 | 9 32 | (-) 1938 | -0.003766 |
| 3 6 6 6 | 1 1 1 1 | 10 32 | (-) 1939 | -0.003137 |
| 3 6 6 6 | 2 1 1 1 | 11 32 | (-) 1940 | -0.003788 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9976
Printed all single excitations greater than 0.199471
Printed all double excitations greater than 0.002908
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 54.5118 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1485 %
Double Excitation Contribution (+/-): 0.0956 % / 99.7559 %
||T1||/||T2|| : 0.0386
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 | | 0.008952 |
| 3 6 | 1 1 | 10 | | 0.008974 |
| 6 3 | 1 1 | 6 | | -0.025704 |
| 7 2 | 1 1 | 4 | | -0.025722 |
+-----------------------------------------------------------------------------+
| 1 5 6 7 | 1 1 1 1 | 18 18 | (-) 877 | -0.693062 |
| 3 5 5 6 | 2 3 2 1 | 17 19 | (-) 1428 | -0.693418 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9811
Printed all single excitations greater than 0.007707
Printed all double excitations greater than 0.199851
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 : -197.8866857564992472
Iter. 1: Coupled cluster CC3 energy : -197.8902523918250722
Iter. 2: Coupled cluster CC3 energy : -197.8901220079757479
Iter. 3: Coupled cluster CC3 energy : -197.8901519275614760
Iter. 4: Coupled cluster CC3 energy : -197.8901542980163981
Iter. 5: Coupled cluster CC3 energy : -197.8901538605011297
Iter. 6: Coupled cluster CC3 energy : -197.8901538904528934
Iter. 7: Coupled cluster CC3 energy : -197.8901538950962049
CC3 energy converged to within 0.10D-07 is -197.890153895096
Final 2-norm of the CC vector function: 2.82577674D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -197.5350174189
Total RSTAR energy: -197.8866857565
Total CC3 energy: -197.8901538951
+--------------------------------------------+
! 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= 1.631372
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.3599417243 37.0058967626
2 1.4892240316 40.5238472996
3 1.6251043565 44.2213390266
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -196.530212170813144
@@ 1 2 -196.400929863457378
@@ 1 3 -196.265049538573095
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 37.0059 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4487 %
Double Excitation Contribution : 1.5513 %
||T1||/||T2|| : 7.9664
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 | | 0.697496 |
| 7 7 | 1 1 | 34 | | -0.697496 |
+-----------------------------------------------------------------------------+
| 6 6 6 6 | 1 1 1 1 | 32 32 | 528 | 0.027877 |
| 7 7 7 7 | 1 1 1 1 | 34 34 | 595 | -0.027877 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9872
Printed all single excitations greater than 0.198443
Printed all double excitations greater than 0.024910
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 40.5238 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3415 %
Double Excitation Contribution : 3.6585 %
||T1||/||T2|| : 5.1316
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 | | 0.279737 |
| 5 5 | 1 2 | 26 | | 0.452534 |
| 6 6 | 1 1 | 32 | | 0.569042 |
| 7 7 | 1 1 | 34 | | 0.569042 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 17 17 | 783 | -0.066401 |
| 5 5 7 7 | 1 1 1 1 | 18 18 | 1077 | -0.066401 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9693
Printed all single excitations greater than 0.196307
Printed all double excitations greater than 0.038255
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 44.2213 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.8762 %
Double Excitation Contribution : 12.1238 %
||T1||/||T2|| : 2.6923
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 | | -0.239334 |
| 3 3 | 1 1 | 18 | | -0.239334 |
| 5 5 | 1 2 | 26 | | 0.743046 |
| 6 6 | 1 1 | 32 | | -0.318939 |
| 7 7 | 1 1 | 34 | | -0.318939 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 17 17 | 783 | -0.191213 |
| 5 5 7 7 | 1 1 1 1 | 18 18 | 1077 | -0.191213 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9712
Printed all single excitations greater than 0.187485
Printed all double excitations greater than 0.069638
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= 1.625104
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.359939 37.005835
2 1.489225 40.523878
3 1.625136 44.222204
Converged root to diff. -0.000032 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -196.265017744555138
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 37.0058 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4487 %
Double Excitation Contribution : 1.5513 %
||T1||/||T2|| : 7.9664
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 | | 0.697496 |
| 7 7 | 1 1 | 34 | | -0.697496 |
+-----------------------------------------------------------------------------+
| 6 6 6 6 | 1 1 1 1 | 32 32 | 528 | 0.027877 |
| 7 7 7 7 | 1 1 1 1 | 34 34 | 595 | -0.027877 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9872
Printed all single excitations greater than 0.198443
Printed all double excitations greater than 0.024910
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 40.5239 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3436 %
Double Excitation Contribution : 3.6564 %
||T1||/||T2|| : 5.1331
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 | | 0.279743 |
| 5 5 | 1 2 | 26 | | 0.452528 |
| 6 6 | 1 1 | 32 | | 0.569051 |
| 7 7 | 1 1 | 34 | | 0.569051 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 17 17 | 783 | -0.066332 |
| 5 5 7 7 | 1 1 1 1 | 18 18 | 1077 | -0.066332 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9693
Printed all single excitations greater than 0.196310
Printed all double excitations greater than 0.038244
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 44.2222 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.9071 %
Double Excitation Contribution : 12.0929 %
||T1||/||T2|| : 2.6962
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 | | -0.239365 |
| 3 3 | 1 1 | 18 | | -0.239365 |
| 5 5 | 1 2 | 26 | | 0.743267 |
| 6 6 | 1 1 | 32 | | -0.318889 |
| 7 7 | 1 1 | 34 | | -0.318889 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 17 17 | 783 | -0.190851 |
| 5 5 7 7 | 1 1 1 1 | 18 18 | 1077 | -0.190851 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9712
Printed all single excitations greater than 0.187518
Printed all double excitations greater than 0.069550
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= 1.489225
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.359913 37.005110
2 1.489296 40.525801
Converged root to diff. -0.000071 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -196.400858061415136
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 37.0051 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4520 %
Double Excitation Contribution : 1.5480 %
||T1||/||T2|| : 7.9750
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 | | 0.697511 |
| 7 7 | 1 1 | 34 | | -0.697511 |
+-----------------------------------------------------------------------------+
| 6 6 6 6 | 1 1 1 1 | 32 32 | 528 | 0.027840 |
| 7 7 7 7 | 1 1 1 1 | 34 34 | 595 | -0.027840 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9872
Printed all single excitations greater than 0.198446
Printed all double excitations greater than 0.024884
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 40.5258 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3948 %
Double Excitation Contribution : 3.6052 %
||T1||/||T2|| : 5.1709
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 | | 0.280202 |
| 5 5 | 1 2 | 26 | | 0.452523 |
| 6 6 | 1 1 | 32 | | 0.569135 |
| 7 7 | 1 1 | 34 | | 0.569135 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 17 17 | 783 | -0.064857 |
| 5 5 7 7 | 1 1 1 1 | 18 18 | 1077 | -0.064857 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9693
Printed all single excitations greater than 0.196362
Printed all double excitations greater than 0.037974
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.359913
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.359889 37.004459
Converged root to diff. 0.000024 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -196.530265010993901
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 37.0045 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4549 %
Double Excitation Contribution : 1.5451 %
||T1||/||T2|| : 7.9826
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 | | 0.697523 |
| 7 7 | 1 1 | 34 | | -0.697523 |
+-----------------------------------------------------------------------------+
| 6 6 6 6 | 1 1 1 1 | 32 32 | 528 | 0.027810 |
| 7 7 7 7 | 1 1 1 1 | 34 34 | 595 | -0.027810 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9872
Printed all single excitations greater than 0.198449
Printed all double excitations greater than 0.024860
--------------------------
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= 1.520207
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.2412291780 33.7755640557
2 1.3074934085 35.5787054905
3 1.5248039248 41.4920254413
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -196.648924717076142
@@ 1 2 -196.582660486604311
@@ 1 3 -196.365349970342720
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 33.7756 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6645 %
Double Excitation Contribution (+/-): 0.1357 % / 0.1998 %
||T1||/||T2|| : 17.2362
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 | | 0.666918 |
| 7 7 | 1 1 | 34 | | 0.666918 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 34 32 | (+) 593 | 0.014874 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9433
Printed all single excitations greater than 0.199664
Printed all double excitations greater than 0.011584
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 35.5787 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5438 %
Double Excitation Contribution (+/-): 0.1113 % / 0.3448 %
||T1||/||T2|| : 14.7724
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 | | -0.694435 |
| 7 7 | 1 1 | 34 | | 0.694435 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 34 32 | (-) 593 | -0.019607 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9823
Printed all single excitations greater than 0.199543
Printed all double excitations greater than 0.013508
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 41.4920 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0768 %
Double Excitation Contribution (+/-): 0.2112 % / 0.7120 %
||T1||/||T2|| : 10.3594
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 | | 0.502237 |
| 5 5 | 1 2 | 26 | | 0.819122 |
+-----------------------------------------------------------------------------+
| 6 5 6 5 | 1 1 1 2 | 32 26 | (-) 522 | 0.021709 |
| 7 5 7 5 | 1 1 1 2 | 34 26 | (-) 587 | 0.021709 |
| 5 5 1 1 | 2 1 3 3 | 14 13 | (-) 1377 | 0.021044 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9616
Printed all single excitations greater than 0.199075
Printed all double excitations greater than 0.019217
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= 1.524804
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.241232 33.775631
2 1.307495 35.578761
3 1.524812 41.492243
Converged root to diff. -0.000008 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -196.365341992868110
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 33.7756 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6645 %
Double Excitation Contribution (+/-): 0.1357 % / 0.1998 %
||T1||/||T2|| : 17.2362
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 | | 0.666919 |
| 7 7 | 1 1 | 34 | | 0.666919 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 34 32 | (+) 593 | 0.014874 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9433
Printed all single excitations greater than 0.199664
Printed all double excitations greater than 0.011584
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 35.5788 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5438 %
Double Excitation Contribution (+/-): 0.1113 % / 0.3448 %
||T1||/||T2|| : 14.7724
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 | | -0.694435 |
| 7 7 | 1 1 | 34 | | 0.694435 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 34 32 | (-) 593 | -0.019607 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9823
Printed all single excitations greater than 0.199543
Printed all double excitations greater than 0.013508
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 41.4922 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0768 %
Double Excitation Contribution (+/-): 0.2112 % / 0.7120 %
||T1||/||T2|| : 10.3594
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 | | 0.502237 |
| 5 5 | 1 2 | 26 | | 0.819122 |
+-----------------------------------------------------------------------------+
| 6 5 6 5 | 1 1 1 2 | 32 26 | (-) 522 | 0.021709 |
| 7 5 7 5 | 1 1 1 2 | 34 26 | (-) 587 | 0.021709 |
| 5 5 1 1 | 2 1 3 3 | 14 13 | (-) 1377 | 0.021044 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9616
Printed all single excitations greater than 0.199075
Printed all double excitations greater than 0.019217
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= 1.307495
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.241156 33.773567
2 1.307450 35.577518
Converged root to diff. 0.000046 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -196.582704142897086
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 33.7736 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6653 %
Double Excitation Contribution (+/-): 0.1353 % / 0.1994 %
||T1||/||T2|| : 17.2557
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 | | 0.666924 |
| 7 7 | 1 1 | 34 | | 0.666924 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 34 32 | (+) 593 | 0.014850 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9433
Printed all single excitations greater than 0.199665
Printed all double excitations greater than 0.011571
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 35.5775 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5449 %
Double Excitation Contribution (+/-): 0.1110 % / 0.3441 %
||T1||/||T2|| : 14.7891
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 | | -0.694446 |
| 7 7 | 1 1 | 34 | | 0.694446 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 34 32 | (-) 593 | -0.019580 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9823
Printed all single excitations greater than 0.199544
Printed all double excitations greater than 0.013493
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.241156
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.241135 33.773012
Converged root to diff. 0.000020 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -196.649018503744827
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 33.7730 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6656 %
Double Excitation Contribution (+/-): 0.1351 % / 0.1992 %
||T1||/||T2|| : 17.2652
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 | | 0.666916 |
| 7 7 | 1 1 | 34 | | 0.666916 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 34 32 | (+) 593 | 0.014830 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9433
Printed all single excitations greater than 0.199665
Printed all double excitations greater than 0.011565
*******************************************************************************
--------------------------
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= 1.707407
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7942170005 21.6117439454
2 1.5737169066 42.8230153832
3 1.7086070515 46.4935629429
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -197.095936894641738
@@ 2 2 -196.316436988498111
@@ 2 3 -196.181546843571368
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.6117 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2973 %
Double Excitation Contribution : 2.7027 %
||T1||/||T2|| : 6.0000
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 | | 0.983744 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 1 1 1 2 | 1 26 | 576 | -0.035756 |
| 1 5 2 5 | 5 1 1 2 | 11 26 | 586 | -0.062637 |
| 5 5 6 5 | 3 6 1 1 | 19 25 | 571 | -0.035777 |
| 5 5 6 5 | 1 1 1 2 | 17 26 | 592 | 0.061938 |
| 5 5 6 5 | 3 1 1 2 | 19 26 | 594 | 0.050660 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9903
Printed all single excitations greater than 0.197279
Printed all double excitations greater than 0.032880
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 42.8230 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4854 %
Double Excitation Contribution : 2.5146 %
||T1||/||T2|| : 6.2264
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 | | 0.966670 |
+-----------------------------------------------------------------------------+
| 5 5 6 5 | 1 1 1 2 | 17 26 | 592 | -0.055039 |
| 5 5 6 5 | 3 1 1 2 | 19 26 | 594 | -0.036293 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9689
Printed all single excitations greater than 0.197469
Printed all double excitations greater than 0.031715
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 46.4936 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6405 %
Double Excitation Contribution : 2.3595 %
||T1||/||T2|| : 6.4328
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 | | 0.967777 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 3 3 2 | 6 8 | 167 | 0.033933 |
| 6 1 5 1 | 2 2 1 2 | 14 7 | 152 | -0.043078 |
| 6 1 1 5 | 2 3 1 1 | 2 25 | 1658 | 0.052189 |
| 6 1 1 5 | 1 4 1 1 | 1 26 | 1680 | 0.033414 |
| 2 1 5 5 | 2 3 2 1 | 17 25 | 1673 | -0.031549 |
| 1 1 6 5 | 5 3 1 1 | 22 25 | 1678 | 0.032713 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9724
Printed all single excitations greater than 0.197626
Printed all double excitations greater than 0.030722
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= 1.708607
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.794220 21.611819
2 1.573716 42.823001
3 1.708608 46.493578
Converged root to diff. -0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -196.181546277453151
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.6118 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2973 %
Double Excitation Contribution : 2.7027 %
||T1||/||T2|| : 6.0000
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 | | 0.983744 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 1 1 1 2 | 1 26 | 576 | -0.035756 |
| 1 5 2 5 | 5 1 1 2 | 11 26 | 586 | -0.062637 |
| 5 5 6 5 | 3 6 1 1 | 19 25 | 571 | -0.035777 |
| 5 5 6 5 | 1 1 1 2 | 17 26 | 592 | 0.061938 |
| 5 5 6 5 | 3 1 1 2 | 19 26 | 594 | 0.050660 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9903
Printed all single excitations greater than 0.197279
Printed all double excitations greater than 0.032880
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 42.8230 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4854 %
Double Excitation Contribution : 2.5146 %
||T1||/||T2|| : 6.2264
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 | | 0.966670 |
+-----------------------------------------------------------------------------+
| 5 5 6 5 | 1 1 1 2 | 17 26 | 592 | -0.055039 |
| 5 5 6 5 | 3 1 1 2 | 19 26 | 594 | -0.036293 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9689
Printed all single excitations greater than 0.197469
Printed all double excitations greater than 0.031715
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 46.4936 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6405 %
Double Excitation Contribution : 2.3595 %
||T1||/||T2|| : 6.4328
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 | | 0.967777 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 3 3 2 | 6 8 | 167 | 0.033933 |
| 6 1 5 1 | 2 2 1 2 | 14 7 | 152 | -0.043078 |
| 6 1 1 5 | 2 3 1 1 | 2 25 | 1658 | 0.052189 |
| 6 1 1 5 | 1 4 1 1 | 1 26 | 1680 | 0.033414 |
| 2 1 5 5 | 2 3 2 1 | 17 25 | 1673 | -0.031549 |
| 1 1 6 5 | 5 3 1 1 | 22 25 | 1678 | 0.032713 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9724
Printed all single excitations greater than 0.197626
Printed all double excitations greater than 0.030722
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= 1.573716
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.793950 21.604479
2 1.573788 42.824946
Converged root to diff. -0.000071 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -196.316366055845833
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.6045 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3081 %
Double Excitation Contribution : 2.6919 %
||T1||/||T2|| : 6.0124
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 | | 0.983803 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 1 1 1 2 | 1 26 | 576 | -0.035683 |
| 1 5 2 5 | 5 1 1 2 | 11 26 | 586 | -0.062441 |
| 5 5 6 5 | 3 6 1 1 | 19 25 | 571 | -0.035666 |
| 5 5 6 5 | 1 1 1 2 | 17 26 | 592 | 0.061761 |
| 5 5 6 5 | 3 1 1 2 | 19 26 | 594 | 0.050482 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9903
Printed all single excitations greater than 0.197290
Printed all double excitations greater than 0.032814
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 42.8249 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4944 %
Double Excitation Contribution : 2.5056 %
||T1||/||T2|| : 6.2378
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 | | 0.966711 |
+-----------------------------------------------------------------------------+
| 5 5 6 5 | 1 1 1 2 | 17 26 | 592 | -0.054742 |
| 5 5 6 5 | 3 1 1 2 | 19 26 | 594 | -0.036081 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9689
Printed all single excitations greater than 0.197478
Printed all double excitations greater than 0.031658
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.793950
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.792732 21.571322
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.792732
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.792730 21.571274
Converged root to diff. 0.000002 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -197.097424140111372
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.5713 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3595 %
Double Excitation Contribution : 2.6405 %
||T1||/||T2|| : 6.0721
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 | | 0.984081 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 1 1 1 2 | 1 26 | 576 | -0.035337 |
| 1 5 2 5 | 5 1 1 2 | 11 26 | 586 | -0.061519 |
| 5 5 6 5 | 3 6 1 1 | 19 25 | 571 | -0.035144 |
| 5 5 6 5 | 1 1 1 2 | 17 26 | 592 | 0.060920 |
| 5 5 6 5 | 3 1 1 2 | 19 26 | 594 | 0.049639 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9904
Printed all single excitations greater than 0.197342
Printed all double excitations greater than 0.032500
*******************************************************************************
--------------------------
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= 1.671573
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7533860452 20.5006771340
2 1.5082987792 41.0428975836
3 1.6728768284 45.5212941144
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -197.136767849908807
@@ 2 2 -196.381855115919279
@@ 2 3 -196.217277066663883
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.5007 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2190 %
Double Excitation Contribution (+/-): 0.1985 % / 0.5825 %
||T1||/||T2|| : 11.2713
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 | | 0.989680 |
+-----------------------------------------------------------------------------+
| 5 5 6 5 | 1 1 1 2 | 17 26 | (-) 592 | -0.031966 |
| 5 5 6 5 | 3 1 1 2 | 19 26 | (+) 594 | 0.022342 |
| 5 5 6 5 | 3 1 1 2 | 19 26 | (-) 594 | -0.025046 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9908
Printed all single excitations greater than 0.199217
Printed all double excitations greater than 0.017675
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 41.0429 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2252 %
Double Excitation Contribution (+/-): 0.1763 % / 0.5985 %
||T1||/||T2|| : 11.3169
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 | | 0.979150 |
+-----------------------------------------------------------------------------+
| 5 5 6 5 | 3 1 1 2 | 19 26 | (-) 594 | 0.020768 |
| 1 1 6 5 | 1 2 1 2 | 18 29 | (-) 1766 | -0.020999 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9796
Printed all single excitations greater than 0.199224
Printed all double excitations greater than 0.017604
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 45.5213 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3457 %
Double Excitation Contribution (+/-): 0.1354 % / 0.5189 %
||T1||/||T2|| : 12.3217
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 | | 0.966220 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 3 3 2 | 6 8 | (-) 167 | -0.017069 |
| 6 1 1 5 | 2 3 1 1 | 2 25 | (-) 1658 | -0.022173 |
| 6 1 1 5 | 1 4 1 1 | 1 26 | (-) 1680 | -0.016440 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9668
Printed all single excitations greater than 0.199345
Printed all double excitations greater than 0.016178
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= 1.672877
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.753390 20.500777
2 1.508299 41.042892
3 1.672878 45.521318
Converged root to diff. -0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -196.217276174539933
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.5008 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2190 %
Double Excitation Contribution (+/-): 0.1985 % / 0.5825 %
||T1||/||T2|| : 11.2713
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 | | 0.989680 |
+-----------------------------------------------------------------------------+
| 5 5 6 5 | 1 1 1 2 | 17 26 | (-) 592 | -0.031966 |
| 5 5 6 5 | 3 1 1 2 | 19 26 | (+) 594 | 0.022342 |
| 5 5 6 5 | 3 1 1 2 | 19 26 | (-) 594 | -0.025046 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9908
Printed all single excitations greater than 0.199217
Printed all double excitations greater than 0.017675
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 41.0429 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2252 %
Double Excitation Contribution (+/-): 0.1763 % / 0.5985 %
||T1||/||T2|| : 11.3169
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 | | 0.979149 |
+-----------------------------------------------------------------------------+
| 5 5 6 5 | 3 1 1 2 | 19 26 | (-) 594 | 0.020768 |
| 1 1 6 5 | 1 2 1 2 | 18 29 | (-) 1766 | -0.020999 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9796
Printed all single excitations greater than 0.199224
Printed all double excitations greater than 0.017604
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 45.5213 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3457 %
Double Excitation Contribution (+/-): 0.1354 % / 0.5189 %
||T1||/||T2|| : 12.3217
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 | | 0.966220 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 3 3 2 | 6 8 | (-) 167 | -0.017069 |
| 6 1 1 5 | 2 3 1 1 | 2 25 | (-) 1658 | -0.022173 |
| 6 1 1 5 | 1 4 1 1 | 1 26 | (-) 1680 | -0.016440 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9668
Printed all single excitations greater than 0.199345
Printed all double excitations greater than 0.016178
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= 1.508299
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.753062 20.491857
2 1.508387 41.045306
Converged root to diff. -0.000089 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -196.381766609803037
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.4919 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2226 %
Double Excitation Contribution (+/-): 0.1975 % / 0.5799 %
||T1||/||T2|| : 11.2975
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 | | 0.989708 |
+-----------------------------------------------------------------------------+
| 5 5 6 5 | 1 1 1 2 | 17 26 | (-) 592 | -0.031860 |
| 5 5 6 5 | 3 1 1 2 | 19 26 | (+) 594 | 0.022238 |
| 5 5 6 5 | 3 1 1 2 | 19 26 | (-) 594 | -0.024948 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9908
Printed all single excitations greater than 0.199221
Printed all double excitations greater than 0.017634
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 41.0453 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2279 %
Double Excitation Contribution (+/-): 0.1757 % / 0.5964 %
||T1||/||T2|| : 11.3366
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 | | 0.979181 |
+-----------------------------------------------------------------------------+
| 5 5 6 5 | 3 1 1 2 | 19 26 | (-) 594 | 0.020646 |
| 1 1 6 5 | 1 2 1 2 | 18 29 | (-) 1766 | -0.020974 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9796
Printed all single excitations greater than 0.199226
Printed all double excitations greater than 0.017574
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.753062
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.751888 20.459900
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.751888
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.751885 20.459842
Converged root to diff. 0.000002 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -197.138268502800884
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.4598 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2363 %
Double Excitation Contribution (+/-): 0.1941 % / 0.5697 %
||T1||/||T2|| : 11.3989
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 | | 0.989814 |
+-----------------------------------------------------------------------------+
| 5 5 6 5 | 1 1 1 2 | 17 26 | (-) 592 | -0.031435 |
| 5 5 6 5 | 3 1 1 2 | 19 26 | (+) 594 | 0.021851 |
| 5 5 6 5 | 3 1 1 2 | 19 26 | (-) 594 | -0.024573 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9909
Printed all single excitations greater than 0.199235
Printed all double excitations greater than 0.017478
*******************************************************************************
--------------------------
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= 1.707407
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7942170005 21.6117439454
2 1.5737169066 42.8230153832
3 1.7086070515 46.4935629429
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -197.095936894641738
@@ 3 2 -196.316436988498111
@@ 3 3 -196.181546843571340
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.6117 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2973 %
Double Excitation Contribution : 2.7027 %
||T1||/||T2|| : 6.0000
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 | | 0.983744 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 2 3 3 2 | 6 28 | 627 | 0.050660 |
| 1 5 3 5 | 1 2 1 2 | 8 27 | 606 | -0.035777 |
| 1 5 3 5 | 1 3 1 2 | 8 28 | 629 | 0.061938 |
| 7 5 5 5 | 1 2 2 2 | 15 27 | 613 | -0.035756 |
| 5 5 7 5 | 6 2 1 2 | 23 27 | 621 | -0.062637 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9903
Printed all single excitations greater than 0.197279
Printed all double excitations greater than 0.032880
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 42.8230 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4854 %
Double Excitation Contribution : 2.5146 %
||T1||/||T2|| : 6.2264
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 | | 0.966670 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 2 3 3 2 | 6 28 | 627 | -0.036293 |
| 1 5 3 5 | 1 3 1 2 | 8 28 | 629 | -0.055039 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9689
Printed all single excitations greater than 0.197469
Printed all double excitations greater than 0.031715
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 46.4936 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6405 %
Double Excitation Contribution : 2.3595 %
||T1||/||T2|| : 6.4328
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 | | 0.967777 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 3 3 2 | 6 8 | 167 | 0.033933 |
| 7 1 5 1 | 2 2 1 2 | 14 7 | 152 | -0.043078 |
| 7 1 1 5 | 2 3 1 1 | 2 25 | 1658 | 0.052189 |
| 7 1 1 5 | 1 4 1 1 | 1 26 | 1680 | 0.032713 |
| 3 1 5 5 | 2 3 2 1 | 17 25 | 1673 | -0.031549 |
| 1 1 7 5 | 4 3 1 1 | 22 25 | 1678 | 0.033414 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9724
Printed all single excitations greater than 0.197626
Printed all double excitations greater than 0.030722
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= 1.708607
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.794220 21.611819
2 1.573716 42.823001
3 1.708608 46.493578
Converged root to diff. -0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -196.181546277453123
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.6118 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2973 %
Double Excitation Contribution : 2.7027 %
||T1||/||T2|| : 6.0000
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 | | 0.983744 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 2 3 3 2 | 6 28 | 627 | 0.050660 |
| 1 5 3 5 | 1 2 1 2 | 8 27 | 606 | -0.035777 |
| 1 5 3 5 | 1 3 1 2 | 8 28 | 629 | 0.061938 |
| 7 5 5 5 | 1 2 2 2 | 15 27 | 613 | -0.035756 |
| 5 5 7 5 | 6 2 1 2 | 23 27 | 621 | -0.062637 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9903
Printed all single excitations greater than 0.197279
Printed all double excitations greater than 0.032880
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 42.8230 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4854 %
Double Excitation Contribution : 2.5146 %
||T1||/||T2|| : 6.2264
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 | | 0.966670 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 2 3 3 2 | 6 28 | 627 | -0.036293 |
| 1 5 3 5 | 1 3 1 2 | 8 28 | 629 | -0.055039 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9689
Printed all single excitations greater than 0.197469
Printed all double excitations greater than 0.031715
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 46.4936 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6405 %
Double Excitation Contribution : 2.3595 %
||T1||/||T2|| : 6.4328
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 | | 0.967777 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 3 3 2 | 6 8 | 167 | 0.033933 |
| 7 1 5 1 | 2 2 1 2 | 14 7 | 152 | -0.043078 |
| 7 1 1 5 | 2 3 1 1 | 2 25 | 1658 | 0.052189 |
| 7 1 1 5 | 1 4 1 1 | 1 26 | 1680 | 0.032713 |
| 3 1 5 5 | 2 3 2 1 | 17 25 | 1673 | -0.031549 |
| 1 1 7 5 | 4 3 1 1 | 22 25 | 1678 | 0.033414 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9724
Printed all single excitations greater than 0.197626
Printed all double excitations greater than 0.030722
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= 1.573716
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.793950 21.604479
2 1.573788 42.824946
Converged root to diff. -0.000071 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -196.316366055845833
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.6045 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3081 %
Double Excitation Contribution : 2.6919 %
||T1||/||T2|| : 6.0124
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 | | 0.983803 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 2 3 3 2 | 6 28 | 627 | 0.050482 |
| 1 5 3 5 | 1 2 1 2 | 8 27 | 606 | -0.035666 |
| 1 5 3 5 | 1 3 1 2 | 8 28 | 629 | 0.061761 |
| 7 5 5 5 | 1 2 2 2 | 15 27 | 613 | -0.035683 |
| 5 5 7 5 | 6 2 1 2 | 23 27 | 621 | -0.062441 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9903
Printed all single excitations greater than 0.197290
Printed all double excitations greater than 0.032814
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 42.8249 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4944 %
Double Excitation Contribution : 2.5056 %
||T1||/||T2|| : 6.2378
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 | | 0.966711 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 2 3 3 2 | 6 28 | 627 | -0.036081 |
| 1 5 3 5 | 1 3 1 2 | 8 28 | 629 | -0.054742 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9689
Printed all single excitations greater than 0.197478
Printed all double excitations greater than 0.031658
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.793950
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.792732 21.571322
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.792732
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.792730 21.571274
Converged root to diff. 0.000002 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -197.097424140111372
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.5713 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3595 %
Double Excitation Contribution : 2.6405 %
||T1||/||T2|| : 6.0721
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 | | 0.984081 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 2 3 3 2 | 6 28 | 627 | 0.049639 |
| 1 5 3 5 | 1 2 1 2 | 8 27 | 606 | -0.035144 |
| 1 5 3 5 | 1 3 1 2 | 8 28 | 629 | 0.060920 |
| 7 5 5 5 | 1 2 2 2 | 15 27 | 613 | -0.035337 |
| 5 5 7 5 | 6 2 1 2 | 23 27 | 621 | -0.061519 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9904
Printed all single excitations greater than 0.197342
Printed all double excitations greater than 0.032500
*******************************************************************************
--------------------------
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= 1.671573
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7533860452 20.5006771340
2 1.5082987792 41.0428975836
3 1.6728768284 45.5212941144
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -197.136767849908807
@@ 3 2 -196.381855115919279
@@ 3 3 -196.217277066663854
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.5007 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2190 %
Double Excitation Contribution (+/-): 0.1985 % / 0.5825 %
||T1||/||T2|| : 11.2713
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 | | 0.989680 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 2 3 3 2 | 6 28 | (-) 627 | -0.025046 |
| 1 5 3 5 | 1 3 1 2 | 8 28 | (-) 629 | -0.031966 |
| 7 5 6 6 | 1 5 1 1 | 10 21 | (+) 1075 | -0.022342 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9908
Printed all single excitations greater than 0.199217
Printed all double excitations greater than 0.017675
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 41.0429 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2252 %
Double Excitation Contribution (+/-): 0.1763 % / 0.5985 %
||T1||/||T2|| : 11.3169
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 | | 0.979150 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 2 3 3 2 | 6 28 | (-) 627 | 0.020768 |
| 5 1 3 5 | 1 4 1 2 | 8 31 | (-) 1802 | -0.020999 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9796
Printed all single excitations greater than 0.199224
Printed all double excitations greater than 0.017604
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 45.5213 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3457 %
Double Excitation Contribution (+/-): 0.1354 % / 0.5189 %
||T1||/||T2|| : 12.3217
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 | | 0.966220 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 3 3 2 | 6 8 | (-) 167 | -0.017069 |
| 7 1 1 5 | 2 3 1 1 | 2 25 | (-) 1658 | -0.022173 |
| 1 1 7 5 | 4 3 1 1 | 22 25 | (-) 1678 | -0.016440 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9668
Printed all single excitations greater than 0.199345
Printed all double excitations greater than 0.016178
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= 1.672877
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.753390 20.500777
2 1.508299 41.042892
3 1.672878 45.521318
Converged root to diff. -0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -196.217276174539904
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.5008 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2190 %
Double Excitation Contribution (+/-): 0.1985 % / 0.5825 %
||T1||/||T2|| : 11.2713
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 | | 0.989680 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 2 3 3 2 | 6 28 | (-) 627 | -0.025046 |
| 1 5 3 5 | 1 3 1 2 | 8 28 | (-) 629 | -0.031966 |
| 7 5 6 6 | 1 5 1 1 | 10 21 | (+) 1075 | -0.022342 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9908
Printed all single excitations greater than 0.199217
Printed all double excitations greater than 0.017675
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 41.0429 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2252 %
Double Excitation Contribution (+/-): 0.1763 % / 0.5985 %
||T1||/||T2|| : 11.3169
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 | | 0.979149 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 2 3 3 2 | 6 28 | (-) 627 | 0.020768 |
| 5 1 3 5 | 1 4 1 2 | 8 31 | (-) 1802 | -0.020999 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9796
Printed all single excitations greater than 0.199224
Printed all double excitations greater than 0.017604
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 45.5213 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3457 %
Double Excitation Contribution (+/-): 0.1354 % / 0.5189 %
||T1||/||T2|| : 12.3217
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 | | 0.966220 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 3 3 2 | 6 8 | (-) 167 | -0.017069 |
| 7 1 1 5 | 2 3 1 1 | 2 25 | (-) 1658 | -0.022173 |
| 1 1 7 5 | 4 3 1 1 | 22 25 | (-) 1678 | -0.016440 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9668
Printed all single excitations greater than 0.199345
Printed all double excitations greater than 0.016178
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= 1.508299
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.753062 20.491857
2 1.508387 41.045306
Converged root to diff. -0.000089 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -196.381766609803037
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.4919 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2226 %
Double Excitation Contribution (+/-): 0.1975 % / 0.5799 %
||T1||/||T2|| : 11.2975
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 | | 0.989708 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 2 3 3 2 | 6 28 | (-) 627 | -0.024948 |
| 1 5 3 5 | 1 3 1 2 | 8 28 | (-) 629 | -0.031860 |
| 7 5 6 6 | 1 5 1 1 | 10 21 | (+) 1075 | -0.022238 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9908
Printed all single excitations greater than 0.199221
Printed all double excitations greater than 0.017634
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 41.0453 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2279 %
Double Excitation Contribution (+/-): 0.1757 % / 0.5964 %
||T1||/||T2|| : 11.3366
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 | | 0.979181 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 2 3 3 2 | 6 28 | (-) 627 | 0.020646 |
| 5 1 3 5 | 1 4 1 2 | 8 31 | (-) 1802 | -0.020974 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9796
Printed all single excitations greater than 0.199226
Printed all double excitations greater than 0.017574
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.753062
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.751888 20.459900
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.751888
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.751885 20.459842
Converged root to diff. 0.000002 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -197.138268502800884
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.4598 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2363 %
Double Excitation Contribution (+/-): 0.1941 % / 0.5697 %
||T1||/||T2|| : 11.3989
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 | | 0.989814 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 2 3 3 2 | 6 28 | (-) 627 | -0.024573 |
| 1 5 3 5 | 1 3 1 2 | 8 28 | (-) 629 | -0.031435 |
| 7 5 6 6 | 1 5 1 1 | 10 21 | (+) 1075 | -0.021851 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9909
Printed all single excitations greater than 0.199235
Printed all double excitations greater than 0.017478
*******************************************************************************
--------------------------
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= 1.833488
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.3481682679 36.6855247176
2 1.3599883732 37.0071661445
3 1.6748334963 45.5745377545
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -196.541985627194208
@@ 4 2 -196.530165521884641
@@ 4 3 -196.215320398834308
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 36.6855 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4005 %
Double Excitation Contribution : 1.5995 %
||T1||/||T2|| : 7.8435
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 | | 0.695396 |
| 7 6 | 1 1 | 10 | | -0.695396 |
+-----------------------------------------------------------------------------+
| 7 2 5 1 | 1 2 2 3 | 15 6 | 130 | 0.010881 |
| 8 2 6 1 | 1 1 1 3 | 17 5 | 109 | -0.006180 |
| 8 2 6 1 | 1 2 1 3 | 17 6 | 132 | -0.005632 |
| 5 2 7 1 | 2 2 1 3 | 19 6 | 134 | 0.005489 |
| 7 1 5 2 | 1 1 2 1 | 15 7 | 153 | 0.009901 |
| 7 1 5 2 | 1 2 2 1 | 15 8 | 176 | -0.005350 |
| 7 1 5 2 | 1 4 2 1 | 15 10 | 222 | 0.009901 |
| 8 1 6 2 | 1 1 1 1 | 17 7 | 155 | -0.005439 |
| 8 1 6 2 | 1 4 1 1 | 17 10 | 224 | -0.005439 |
| 5 1 7 2 | 2 1 1 1 | 19 7 | 157 | 0.006892 |
| 5 1 7 2 | 2 4 1 1 | 19 10 | 226 | 0.006892 |
| 3 6 1 5 | 2 1 3 2 | 6 15 | 328 | -0.010881 |
| 4 6 2 5 | 1 1 1 2 | 7 15 | 329 | 0.005350 |
| 1 6 3 5 | 2 1 1 2 | 9 15 | 331 | 0.009901 |
| 1 6 3 5 | 5 1 1 2 | 12 15 | 334 | -0.009901 |
| 8 6 6 5 | 1 1 1 2 | 17 15 | 339 | 0.012216 |
| 5 6 7 5 | 3 1 1 2 | 20 15 | 342 | 0.011691 |
| 5 6 7 5 | 6 1 1 2 | 23 15 | 345 | -0.011691 |
| 3 5 1 6 | 1 2 3 1 | 5 18 | 396 | 0.006180 |
| 3 5 1 6 | 2 2 3 1 | 6 18 | 397 | 0.005632 |
| 3 5 1 6 | 2 4 3 1 | 6 20 | 443 | -0.005489 |
| 1 5 3 6 | 2 2 1 1 | 9 18 | 400 | -0.005439 |
| 1 5 3 6 | 5 2 1 1 | 12 18 | 403 | 0.005439 |
| 1 5 3 6 | 2 4 1 1 | 9 20 | 446 | 0.006892 |
| 1 5 3 6 | 5 4 1 1 | 12 20 | 449 | -0.006892 |
| 7 5 5 6 | 1 1 2 1 | 15 17 | 383 | 0.011691 |
| 7 5 5 6 | 1 2 2 1 | 15 18 | 406 | -0.012216 |
| 7 5 5 6 | 1 5 2 1 | 15 21 | 475 | 0.011691 |
| 8 5 6 6 | 1 1 1 1 | 17 17 | 385 | -0.007324 |
| 8 5 6 6 | 1 5 1 1 | 17 21 | 477 | -0.007324 |
| 5 5 7 6 | 2 1 1 1 | 19 17 | 387 | 0.008132 |
| 5 5 7 6 | 3 2 1 1 | 20 18 | 411 | -0.007324 |
| 5 5 7 6 | 6 2 1 1 | 23 18 | 414 | 0.007324 |
| 5 5 7 6 | 3 4 1 1 | 20 20 | 457 | 0.008132 |
| 5 5 7 6 | 6 4 1 1 | 23 20 | 460 | -0.008132 |
| 5 5 7 6 | 2 5 1 1 | 19 21 | 479 | 0.008132 |
| 4 1 1 1 | 1 1 2 2 | 2 6 | 596 | 0.006204 |
| 3 1 2 1 | 1 1 1 2 | 4 6 | 598 | -0.006204 |
| 8 1 5 1 | 1 1 2 3 | 9 11 | 668 | 0.006213 |
| 7 1 6 1 | 2 3 1 2 | 11 8 | 631 | 0.005631 |
| 6 1 7 1 | 2 3 1 2 | 13 8 | 633 | -0.005631 |
| 6 2 7 2 | 1 1 1 1 | 12 16 | 736 | -0.006213 |
| 4 5 1 5 | 1 6 2 1 | 2 25 | 843 | -0.007709 |
| 4 5 1 5 | 1 1 1 2 | 1 26 | 855 | 0.008425 |
| 4 5 1 5 | 1 1 2 2 | 2 26 | 856 | 0.012297 |
| 4 5 1 5 | 1 1 3 2 | 3 26 | 857 | 0.005631 |
| 4 5 1 5 | 1 2 3 2 | 3 27 | 870 | 0.014371 |
| 4 5 1 5 | 1 6 3 2 | 3 31 | 922 | 0.006204 |
| 3 5 2 5 | 2 2 1 2 | 5 27 | 872 | -0.005666 |
| 2 5 3 5 | 1 1 1 2 | 6 26 | 860 | 0.015905 |
| 2 5 3 5 | 1 2 1 2 | 6 27 | 873 | 0.007709 |
| 2 5 3 5 | 1 6 1 2 | 6 31 | 925 | -0.008425 |
| 2 5 3 5 | 2 6 1 2 | 7 31 | 926 | -0.012297 |
| 8 5 5 5 | 1 1 1 2 | 8 26 | 862 | 0.011835 |
| 8 5 5 5 | 1 2 2 2 | 9 27 | 876 | -0.024208 |
| 8 5 5 5 | 1 6 1 2 | 8 31 | 927 | 0.005631 |
| 7 5 6 5 | 2 6 1 1 | 11 25 | 852 | 0.006204 |
| 7 5 6 5 | 2 2 1 2 | 11 27 | 878 | -0.024208 |
| 7 5 6 5 | 2 6 1 2 | 11 31 | 930 | -0.011835 |
| 6 5 7 5 | 2 5 1 1 | 13 24 | 841 | 0.007709 |
| 6 5 7 5 | 2 6 1 2 | 13 31 | 932 | -0.015905 |
| 4 6 1 6 | 1 2 1 1 | 1 33 | 946 | 0.024208 |
| 4 6 1 6 | 1 2 3 1 | 3 33 | 948 | 0.024208 |
| 8 6 5 6 | 1 1 1 1 | 8 32 | 940 | -0.014371 |
| 7 6 6 6 | 1 1 1 1 | 10 32 | 942 | 0.005666 |
| 7 6 6 6 | 2 1 1 1 | 11 32 | 943 | 0.007709 |
| 7 6 1 1 | 2 1 3 3 | 6 5 | 1082 | -0.005101 |
| 7 6 1 1 | 1 2 3 3 | 5 6 | 1104 | 0.005101 |
| 3 6 5 1 | 2 1 2 3 | 17 5 | 1093 | -0.007860 |
| 1 6 7 1 | 2 1 1 2 | 20 3 | 1050 | 0.006447 |
| 1 6 7 1 | 5 1 1 2 | 23 3 | 1053 | -0.006447 |
| 1 6 7 1 | 1 1 1 3 | 19 5 | 1095 | 0.006505 |
| 1 6 7 1 | 2 1 1 3 | 20 5 | 1096 | 0.007622 |
| 1 6 7 1 | 5 1 1 3 | 23 5 | 1099 | -0.007622 |
| 7 2 1 5 | 1 2 3 2 | 5 17 | 1357 | 0.007860 |
| 1 2 7 5 | 1 2 1 2 | 19 17 | 1371 | -0.005442 |
| 7 1 1 6 | 1 1 2 1 | 3 18 | 1378 | 0.006447 |
| 7 1 1 6 | 1 1 3 1 | 5 18 | 1380 | 0.007622 |
| 7 1 1 6 | 1 3 3 1 | 5 20 | 1426 | -0.006505 |
| 7 1 1 6 | 1 4 2 1 | 3 21 | 1447 | 0.006447 |
| 7 1 1 6 | 1 4 3 1 | 5 21 | 1449 | 0.007622 |
| 3 1 5 6 | 2 3 2 1 | 17 20 | 1438 | 0.005442 |
| 1 1 7 6 | 1 1 1 1 | 19 18 | 1394 | -0.008334 |
| 1 1 7 6 | 2 3 1 1 | 20 20 | 1441 | -0.008334 |
| 1 1 7 6 | 5 3 1 1 | 23 20 | 1444 | 0.008334 |
| 1 1 7 6 | 1 4 1 1 | 19 21 | 1463 | -0.008334 |
| 8 5 1 1 | 1 6 1 2 | 1 12 | 1657 | -0.011824 |
| 8 5 1 1 | 1 5 1 3 | 1 17 | 1722 | -0.013304 |
| 7 5 2 1 | 2 4 1 2 | 5 10 | 1635 | -0.016882 |
| 7 5 2 1 | 2 3 1 3 | 5 15 | 1700 | -0.008287 |
| 7 5 2 1 | 1 4 1 3 | 4 16 | 1712 | 0.014336 |
| 7 5 2 1 | 2 5 1 3 | 5 17 | 1726 | -0.014688 |
| 6 5 3 1 | 2 5 1 2 | 7 11 | 1650 | 0.013304 |
| 6 5 3 1 | 1 3 1 3 | 6 15 | 1701 | -0.011384 |
| 6 5 3 1 | 2 3 1 3 | 7 15 | 1702 | 0.008094 |
| 6 5 3 1 | 1 4 1 3 | 6 16 | 1714 | 0.014336 |
| 6 5 3 1 | 1 5 1 3 | 6 17 | 1727 | 0.011824 |
| 6 5 3 1 | 2 5 1 3 | 7 17 | 1728 | -0.017066 |
| 4 5 5 1 | 1 5 1 3 | 8 17 | 1729 | 0.014137 |
| 3 5 6 1 | 2 3 1 2 | 11 9 | 1628 | 0.008287 |
| 3 5 6 1 | 1 4 1 2 | 10 10 | 1640 | -0.014336 |
| 3 5 6 1 | 2 5 1 2 | 11 11 | 1654 | 0.017066 |
| 2 5 7 1 | 1 3 1 2 | 12 9 | 1629 | 0.011384 |
| 2 5 7 1 | 2 3 1 2 | 13 9 | 1630 | -0.008094 |
| 2 5 7 1 | 1 4 1 2 | 12 10 | 1642 | -0.014336 |
| 2 5 7 1 | 1 5 1 2 | 12 11 | 1655 | -0.014137 |
| 2 5 7 1 | 2 5 1 2 | 13 11 | 1656 | 0.014688 |
| 2 5 7 1 | 1 3 1 3 | 12 15 | 1707 | 0.016882 |
| 8 1 1 5 | 1 1 2 2 | 2 28 | 1866 | 0.006591 |
| 8 1 1 5 | 1 5 1 2 | 1 32 | 1917 | -0.008601 |
| 7 1 2 5 | 2 5 1 1 | 5 27 | 1856 | -0.008202 |
| 6 1 3 5 | 1 4 1 1 | 6 26 | 1844 | 0.005754 |
| 6 1 3 5 | 2 4 1 1 | 7 26 | 1845 | 0.008601 |
| 6 1 3 5 | 2 5 1 1 | 7 27 | 1858 | -0.005824 |
| 6 1 3 5 | 1 1 1 2 | 6 28 | 1870 | 0.007255 |
| 6 1 3 5 | 2 1 1 2 | 7 28 | 1871 | -0.009284 |
| 6 1 3 5 | 1 5 1 2 | 6 32 | 1922 | 0.006515 |
| 6 1 3 5 | 2 5 1 2 | 7 32 | 1923 | 0.013926 |
| 4 1 5 5 | 1 1 1 2 | 8 28 | 1872 | 0.007255 |
| 4 1 5 5 | 1 1 2 2 | 9 28 | 1873 | -0.011343 |
| 2 1 7 5 | 1 4 1 1 | 12 26 | 1850 | -0.006515 |
| 2 1 7 5 | 2 4 1 1 | 13 26 | 1851 | -0.013926 |
| 2 1 7 5 | 2 4 1 2 | 13 31 | 1916 | -0.005754 |
| 2 1 7 5 | 1 5 1 2 | 12 32 | 1928 | 0.005824 |
| 8 2 1 6 | 1 1 1 1 | 1 33 | 1930 | 0.008202 |
| 8 2 1 6 | 1 2 1 1 | 1 34 | 1943 | 0.011343 |
| 8 2 1 6 | 1 2 2 1 | 2 34 | 1944 | -0.007255 |
| 8 2 1 6 | 1 2 3 1 | 3 34 | 1945 | 0.009284 |
| 4 2 5 6 | 1 1 2 1 | 9 33 | 1938 | -0.006591 |
| 2 2 7 6 | 2 1 1 1 | 13 33 | 1942 | -0.007255 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9904
Printed all single excitations greater than 0.198394
Printed all double excitations greater than 0.005059
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 37.0072 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1848 %
Double Excitation Contribution : 1.8152 %
||T1||/||T2|| : 7.3545
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 | | 0.696555 |
| 7 6 | 1 1 | 10 | | 0.696555 |
+-----------------------------------------------------------------------------+
| 8 5 5 5 | 1 2 2 2 | 9 27 | 876 | 0.031357 |
| 4 6 1 6 | 1 2 3 1 | 3 33 | 948 | 0.031357 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9861
Printed all single excitations greater than 0.198176
Printed all double excitations greater than 0.026946
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 45.5745 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0558 %
Double Excitation Contribution : 99.9442 %
||T1||/||T2|| : 0.0236
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 | | -0.006716 |
| 3 2 | 1 1 | 4 | | -0.006716 |
| 6 7 | 1 1 | 12 | | 0.015090 |
| 7 6 | 1 1 | 10 | | 0.015090 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 17 18 | 408 | 0.953375 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9537
Printed all single excitations greater than 0.004726
Printed all double excitations greater than 0.199944
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= 1.674833
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.348129 36.684457
2 1.359951 37.006150
3 1.682575 45.785200
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= 1.682575
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.348132 36.684528
2 1.359954 37.006218
3 1.682214 45.775366
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= 1.682214
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.348132 36.684525
2 1.359953 37.006215
3 1.682231 45.775827
Converged root to diff. -0.000017 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -196.207923159842125
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 36.6845 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4036 %
Double Excitation Contribution : 1.5964 %
||T1||/||T2|| : 7.8512
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 | | 0.695413 |
| 7 6 | 1 1 | 10 | | -0.695413 |
+-----------------------------------------------------------------------------+
| 7 2 5 1 | 1 2 2 3 | 15 6 | 130 | 0.010878 |
| 8 2 6 1 | 1 1 1 3 | 17 5 | 109 | -0.006161 |
| 8 2 6 1 | 1 2 1 3 | 17 6 | 132 | -0.005628 |
| 5 2 7 1 | 2 2 1 3 | 19 6 | 134 | 0.005488 |
| 7 1 5 2 | 1 1 2 1 | 15 7 | 153 | 0.009898 |
| 7 1 5 2 | 1 2 2 1 | 15 8 | 176 | -0.005343 |
| 7 1 5 2 | 1 4 2 1 | 15 10 | 222 | 0.009898 |
| 8 1 6 2 | 1 1 1 1 | 17 7 | 155 | -0.005436 |
| 8 1 6 2 | 1 4 1 1 | 17 10 | 224 | -0.005436 |
| 5 1 7 2 | 2 1 1 1 | 19 7 | 157 | 0.006891 |
| 5 1 7 2 | 2 4 1 1 | 19 10 | 226 | 0.006891 |
| 3 6 1 5 | 2 1 3 2 | 6 15 | 328 | -0.010878 |
| 4 6 2 5 | 1 1 1 2 | 7 15 | 329 | 0.005343 |
| 1 6 3 5 | 2 1 1 2 | 9 15 | 331 | 0.009898 |
| 1 6 3 5 | 5 1 1 2 | 12 15 | 334 | -0.009898 |
| 8 6 6 5 | 1 1 1 2 | 17 15 | 339 | 0.012195 |
| 5 6 7 5 | 3 1 1 2 | 20 15 | 342 | 0.011688 |
| 5 6 7 5 | 6 1 1 2 | 23 15 | 345 | -0.011688 |
| 3 5 1 6 | 1 2 3 1 | 5 18 | 396 | 0.006161 |
| 3 5 1 6 | 2 2 3 1 | 6 18 | 397 | 0.005628 |
| 3 5 1 6 | 2 4 3 1 | 6 20 | 443 | -0.005488 |
| 1 5 3 6 | 2 2 1 1 | 9 18 | 400 | -0.005436 |
| 1 5 3 6 | 5 2 1 1 | 12 18 | 403 | 0.005436 |
| 1 5 3 6 | 2 4 1 1 | 9 20 | 446 | 0.006891 |
| 1 5 3 6 | 5 4 1 1 | 12 20 | 449 | -0.006891 |
| 7 5 5 6 | 1 1 2 1 | 15 17 | 383 | 0.011688 |
| 7 5 5 6 | 1 2 2 1 | 15 18 | 406 | -0.012195 |
| 7 5 5 6 | 1 5 2 1 | 15 21 | 475 | 0.011688 |
| 8 5 6 6 | 1 1 1 1 | 17 17 | 385 | -0.007320 |
| 8 5 6 6 | 1 5 1 1 | 17 21 | 477 | -0.007320 |
| 5 5 7 6 | 2 1 1 1 | 19 17 | 387 | 0.008131 |
| 5 5 7 6 | 3 2 1 1 | 20 18 | 411 | -0.007320 |
| 5 5 7 6 | 6 2 1 1 | 23 18 | 414 | 0.007320 |
| 5 5 7 6 | 3 4 1 1 | 20 20 | 457 | 0.008131 |
| 5 5 7 6 | 6 4 1 1 | 23 20 | 460 | -0.008131 |
| 5 5 7 6 | 2 5 1 1 | 19 21 | 479 | 0.008131 |
| 4 1 1 1 | 1 1 2 2 | 2 6 | 596 | 0.006202 |
| 3 1 2 1 | 1 1 1 2 | 4 6 | 598 | -0.006202 |
| 8 1 5 1 | 1 1 2 3 | 9 11 | 668 | 0.006221 |
| 7 1 6 1 | 2 3 1 2 | 11 8 | 631 | 0.005628 |
| 6 1 7 1 | 2 3 1 2 | 13 8 | 633 | -0.005628 |
| 6 2 7 2 | 1 1 1 1 | 12 16 | 736 | -0.006221 |
| 4 5 1 5 | 1 6 2 1 | 2 25 | 843 | -0.007707 |
| 4 5 1 5 | 1 1 1 2 | 1 26 | 855 | 0.008421 |
| 4 5 1 5 | 1 1 2 2 | 2 26 | 856 | 0.012283 |
| 4 5 1 5 | 1 1 3 2 | 3 26 | 857 | 0.005628 |
| 4 5 1 5 | 1 2 3 2 | 3 27 | 870 | 0.014348 |
| 4 5 1 5 | 1 6 3 2 | 3 31 | 922 | 0.006202 |
| 3 5 2 5 | 2 2 1 2 | 5 27 | 872 | -0.005667 |
| 2 5 3 5 | 1 1 1 2 | 6 26 | 860 | 0.015891 |
| 2 5 3 5 | 1 2 1 2 | 6 27 | 873 | 0.007707 |
| 2 5 3 5 | 1 6 1 2 | 6 31 | 925 | -0.008421 |
| 2 5 3 5 | 2 6 1 2 | 7 31 | 926 | -0.012283 |
| 8 5 5 5 | 1 1 1 2 | 8 26 | 862 | 0.011822 |
| 8 5 5 5 | 1 2 2 2 | 9 27 | 876 | -0.024171 |
| 8 5 5 5 | 1 6 1 2 | 8 31 | 927 | 0.005628 |
| 7 5 6 5 | 2 6 1 1 | 11 25 | 852 | 0.006202 |
| 7 5 6 5 | 2 2 1 2 | 11 27 | 878 | -0.024171 |
| 7 5 6 5 | 2 6 1 2 | 11 31 | 930 | -0.011822 |
| 6 5 7 5 | 2 5 1 1 | 13 24 | 841 | 0.007707 |
| 6 5 7 5 | 2 6 1 2 | 13 31 | 932 | -0.015891 |
| 4 6 1 6 | 1 2 1 1 | 1 33 | 946 | 0.024171 |
| 4 6 1 6 | 1 2 3 1 | 3 33 | 948 | 0.024171 |
| 8 6 5 6 | 1 1 1 1 | 8 32 | 940 | -0.014348 |
| 7 6 6 6 | 1 1 1 1 | 10 32 | 942 | 0.005667 |
| 7 6 6 6 | 2 1 1 1 | 11 32 | 943 | 0.007707 |
| 7 6 1 1 | 2 1 3 3 | 6 5 | 1082 | -0.005101 |
| 7 6 1 1 | 1 2 3 3 | 5 6 | 1104 | 0.005101 |
| 3 6 5 1 | 2 1 2 3 | 17 5 | 1093 | -0.007857 |
| 1 6 7 1 | 2 1 1 2 | 20 3 | 1050 | 0.006445 |
| 1 6 7 1 | 5 1 1 2 | 23 3 | 1053 | -0.006445 |
| 1 6 7 1 | 1 1 1 3 | 19 5 | 1095 | 0.006500 |
| 1 6 7 1 | 2 1 1 3 | 20 5 | 1096 | 0.007619 |
| 1 6 7 1 | 5 1 1 3 | 23 5 | 1099 | -0.007619 |
| 7 2 1 5 | 1 2 3 2 | 5 17 | 1357 | 0.007857 |
| 1 2 7 5 | 1 2 1 2 | 19 17 | 1371 | -0.005441 |
| 7 1 1 6 | 1 1 2 1 | 3 18 | 1378 | 0.006445 |
| 7 1 1 6 | 1 1 3 1 | 5 18 | 1380 | 0.007619 |
| 7 1 1 6 | 1 3 3 1 | 5 20 | 1426 | -0.006500 |
| 7 1 1 6 | 1 4 2 1 | 3 21 | 1447 | 0.006445 |
| 7 1 1 6 | 1 4 3 1 | 5 21 | 1449 | 0.007619 |
| 3 1 5 6 | 2 3 2 1 | 17 20 | 1438 | 0.005441 |
| 1 1 7 6 | 1 1 1 1 | 19 18 | 1394 | -0.008329 |
| 1 1 7 6 | 2 3 1 1 | 20 20 | 1441 | -0.008329 |
| 1 1 7 6 | 5 3 1 1 | 23 20 | 1444 | 0.008329 |
| 1 1 7 6 | 1 4 1 1 | 19 21 | 1463 | -0.008329 |
| 8 5 1 1 | 1 6 1 2 | 1 12 | 1657 | -0.011819 |
| 8 5 1 1 | 1 5 1 3 | 1 17 | 1722 | -0.013292 |
| 7 5 2 1 | 2 4 1 2 | 5 10 | 1635 | -0.016871 |
| 7 5 2 1 | 2 3 1 3 | 5 15 | 1700 | -0.008280 |
| 7 5 2 1 | 1 4 1 3 | 4 16 | 1712 | 0.014323 |
| 7 5 2 1 | 2 5 1 3 | 5 17 | 1726 | -0.014666 |
| 6 5 3 1 | 2 5 1 2 | 7 11 | 1650 | 0.013292 |
| 6 5 3 1 | 1 3 1 3 | 6 15 | 1701 | -0.011379 |
| 6 5 3 1 | 2 3 1 3 | 7 15 | 1702 | 0.008094 |
| 6 5 3 1 | 1 4 1 3 | 6 16 | 1714 | 0.014323 |
| 6 5 3 1 | 1 5 1 3 | 6 17 | 1727 | 0.011819 |
| 6 5 3 1 | 2 5 1 3 | 7 17 | 1728 | -0.017043 |
| 4 5 5 1 | 1 5 1 3 | 8 17 | 1729 | 0.014132 |
| 3 5 6 1 | 2 3 1 2 | 11 9 | 1628 | 0.008280 |
| 3 5 6 1 | 1 4 1 2 | 10 10 | 1640 | -0.014323 |
| 3 5 6 1 | 2 5 1 2 | 11 11 | 1654 | 0.017043 |
| 2 5 7 1 | 1 3 1 2 | 12 9 | 1629 | 0.011379 |
| 2 5 7 1 | 2 3 1 2 | 13 9 | 1630 | -0.008094 |
| 2 5 7 1 | 1 4 1 2 | 12 10 | 1642 | -0.014323 |
| 2 5 7 1 | 1 5 1 2 | 12 11 | 1655 | -0.014132 |
| 2 5 7 1 | 2 5 1 2 | 13 11 | 1656 | 0.014666 |
| 2 5 7 1 | 1 3 1 3 | 12 15 | 1707 | 0.016871 |
| 8 1 1 5 | 1 1 2 2 | 2 28 | 1866 | 0.006570 |
| 8 1 1 5 | 1 5 1 2 | 1 32 | 1917 | -0.008596 |
| 7 1 2 5 | 2 5 1 1 | 5 27 | 1856 | -0.008169 |
| 6 1 3 5 | 1 4 1 1 | 6 26 | 1844 | 0.005739 |
| 6 1 3 5 | 2 4 1 1 | 7 26 | 1845 | 0.008596 |
| 6 1 3 5 | 2 5 1 1 | 7 27 | 1858 | -0.005792 |
| 6 1 3 5 | 1 1 1 2 | 6 28 | 1870 | 0.007200 |
| 6 1 3 5 | 2 1 1 2 | 7 28 | 1871 | -0.009281 |
| 6 1 3 5 | 1 5 1 2 | 6 32 | 1922 | 0.006500 |
| 6 1 3 5 | 2 5 1 2 | 7 32 | 1923 | 0.013910 |
| 4 1 5 5 | 1 1 1 2 | 8 28 | 1872 | 0.007200 |
| 4 1 5 5 | 1 1 2 2 | 9 28 | 1873 | -0.011337 |
| 2 1 7 5 | 1 4 1 1 | 12 26 | 1850 | -0.006500 |
| 2 1 7 5 | 2 4 1 1 | 13 26 | 1851 | -0.013910 |
| 2 1 7 5 | 2 4 1 2 | 13 31 | 1916 | -0.005739 |
| 2 1 7 5 | 1 5 1 2 | 12 32 | 1928 | 0.005792 |
| 8 2 1 6 | 1 1 1 1 | 1 33 | 1930 | 0.008169 |
| 8 2 1 6 | 1 2 1 1 | 1 34 | 1943 | 0.011337 |
| 8 2 1 6 | 1 2 2 1 | 2 34 | 1944 | -0.007200 |
| 8 2 1 6 | 1 2 3 1 | 3 34 | 1945 | 0.009281 |
| 4 2 5 6 | 1 1 2 1 | 9 33 | 1938 | -0.006570 |
| 2 2 7 6 | 2 1 1 1 | 13 33 | 1942 | -0.007200 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9904
Printed all single excitations greater than 0.198397
Printed all double excitations greater than 0.005054
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 37.0062 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1903 %
Double Excitation Contribution : 1.8097 %
||T1||/||T2|| : 7.3660
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 | | 0.696579 |
| 7 6 | 1 1 | 10 | | 0.696579 |
+-----------------------------------------------------------------------------+
| 8 5 5 5 | 1 2 2 2 | 9 27 | 876 | 0.031318 |
| 4 6 1 6 | 1 2 3 1 | 3 33 | 948 | 0.031318 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9861
Printed all single excitations greater than 0.198182
Printed all double excitations greater than 0.026905
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 45.7758 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0569 %
Double Excitation Contribution : 99.9431 %
||T1||/||T2|| : 0.0239
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 | | -0.006928 |
| 3 2 | 1 1 | 4 | | -0.006928 |
| 6 7 | 1 1 | 12 | | 0.015161 |
| 7 6 | 1 1 | 10 | | 0.015161 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 17 18 | 408 | 0.952600 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9529
Printed all single excitations greater than 0.004769
Printed all double excitations greater than 0.199943
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= 1.359953
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.348062 36.682641
2 1.359889 37.004456
Converged root to diff. 0.000065 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -196.530265109682148
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 36.6826 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4092 %
Double Excitation Contribution : 1.5908 %
||T1||/||T2|| : 7.8653
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 | | 0.695441 |
| 7 6 | 1 1 | 10 | | -0.695441 |
+-----------------------------------------------------------------------------+
| 7 2 5 1 | 1 2 2 3 | 15 6 | 130 | 0.010872 |
| 8 2 6 1 | 1 1 1 3 | 17 5 | 109 | -0.006140 |
| 8 2 6 1 | 1 2 1 3 | 17 6 | 132 | -0.005621 |
| 5 2 7 1 | 2 2 1 3 | 19 6 | 134 | 0.005486 |
| 7 1 5 2 | 1 1 2 1 | 15 7 | 153 | 0.009893 |
| 7 1 5 2 | 1 2 2 1 | 15 8 | 176 | -0.005330 |
| 7 1 5 2 | 1 4 2 1 | 15 10 | 222 | 0.009893 |
| 8 1 6 2 | 1 1 1 1 | 17 7 | 155 | -0.005432 |
| 8 1 6 2 | 1 4 1 1 | 17 10 | 224 | -0.005432 |
| 5 1 7 2 | 2 1 1 1 | 19 7 | 157 | 0.006889 |
| 5 1 7 2 | 2 4 1 1 | 19 10 | 226 | 0.006889 |
| 3 6 1 5 | 2 1 3 2 | 6 15 | 328 | -0.010872 |
| 4 6 2 5 | 1 1 1 2 | 7 15 | 329 | 0.005330 |
| 1 6 3 5 | 2 1 1 2 | 9 15 | 331 | 0.009893 |
| 1 6 3 5 | 5 1 1 2 | 12 15 | 334 | -0.009893 |
| 8 6 6 5 | 1 1 1 2 | 17 15 | 339 | 0.012160 |
| 5 6 7 5 | 3 1 1 2 | 20 15 | 342 | 0.011683 |
| 5 6 7 5 | 6 1 1 2 | 23 15 | 345 | -0.011683 |
| 3 5 1 6 | 1 2 3 1 | 5 18 | 396 | 0.006140 |
| 3 5 1 6 | 2 2 3 1 | 6 18 | 397 | 0.005621 |
| 3 5 1 6 | 2 4 3 1 | 6 20 | 443 | -0.005486 |
| 1 5 3 6 | 2 2 1 1 | 9 18 | 400 | -0.005432 |
| 1 5 3 6 | 5 2 1 1 | 12 18 | 403 | 0.005432 |
| 1 5 3 6 | 2 4 1 1 | 9 20 | 446 | 0.006889 |
| 1 5 3 6 | 5 4 1 1 | 12 20 | 449 | -0.006889 |
| 7 5 5 6 | 1 1 2 1 | 15 17 | 383 | 0.011683 |
| 7 5 5 6 | 1 2 2 1 | 15 18 | 406 | -0.012160 |
| 7 5 5 6 | 1 5 2 1 | 15 21 | 475 | 0.011683 |
| 8 5 6 6 | 1 1 1 1 | 17 17 | 385 | -0.007313 |
| 8 5 6 6 | 1 5 1 1 | 17 21 | 477 | -0.007313 |
| 5 5 7 6 | 2 1 1 1 | 19 17 | 387 | 0.008129 |
| 5 5 7 6 | 3 2 1 1 | 20 18 | 411 | -0.007313 |
| 5 5 7 6 | 6 2 1 1 | 23 18 | 414 | 0.007313 |
| 5 5 7 6 | 3 4 1 1 | 20 20 | 457 | 0.008129 |
| 5 5 7 6 | 6 4 1 1 | 23 20 | 460 | -0.008129 |
| 5 5 7 6 | 2 5 1 1 | 19 21 | 479 | 0.008129 |
| 4 1 1 1 | 1 1 2 2 | 2 6 | 596 | 0.006198 |
| 3 1 2 1 | 1 1 1 2 | 4 6 | 598 | -0.006198 |
| 8 1 5 1 | 1 1 2 3 | 9 11 | 668 | 0.006238 |
| 7 1 6 1 | 2 3 1 2 | 11 8 | 631 | 0.005624 |
| 6 1 7 1 | 2 3 1 2 | 13 8 | 633 | -0.005624 |
| 6 2 7 2 | 1 1 1 1 | 12 16 | 736 | -0.006238 |
| 4 5 1 5 | 1 6 2 1 | 2 25 | 843 | -0.007702 |
| 4 5 1 5 | 1 1 1 2 | 1 26 | 855 | 0.008412 |
| 4 5 1 5 | 1 1 2 2 | 2 26 | 856 | 0.012260 |
| 4 5 1 5 | 1 1 3 2 | 3 26 | 857 | 0.005624 |
| 4 5 1 5 | 1 2 3 2 | 3 27 | 870 | 0.014310 |
| 4 5 1 5 | 1 6 3 2 | 3 31 | 922 | 0.006198 |
| 3 5 2 5 | 2 2 1 2 | 5 27 | 872 | -0.005668 |
| 2 5 3 5 | 1 1 1 2 | 6 26 | 860 | 0.015869 |
| 2 5 3 5 | 1 2 1 2 | 6 27 | 873 | 0.007702 |
| 2 5 3 5 | 1 6 1 2 | 6 31 | 925 | -0.008412 |
| 2 5 3 5 | 2 6 1 2 | 7 31 | 926 | -0.012260 |
| 8 5 5 5 | 1 1 1 2 | 8 26 | 862 | 0.011808 |
| 8 5 5 5 | 1 2 2 2 | 9 27 | 876 | -0.024104 |
| 8 5 5 5 | 1 6 1 2 | 8 31 | 927 | 0.005624 |
| 7 5 6 5 | 2 6 1 1 | 11 25 | 852 | 0.006198 |
| 7 5 6 5 | 2 2 1 2 | 11 27 | 878 | -0.024104 |
| 7 5 6 5 | 2 6 1 2 | 11 31 | 930 | -0.011808 |
| 6 5 7 5 | 2 5 1 1 | 13 24 | 841 | 0.007702 |
| 6 5 7 5 | 2 6 1 2 | 13 31 | 932 | -0.015869 |
| 4 6 1 6 | 1 2 1 1 | 1 33 | 946 | 0.024104 |
| 4 6 1 6 | 1 2 3 1 | 3 33 | 948 | 0.024104 |
| 8 6 5 6 | 1 1 1 1 | 8 32 | 940 | -0.014310 |
| 7 6 6 6 | 1 1 1 1 | 10 32 | 942 | 0.005668 |
| 7 6 6 6 | 2 1 1 1 | 11 32 | 943 | 0.007702 |
| 7 6 1 1 | 2 1 3 3 | 6 5 | 1082 | -0.005101 |
| 7 6 1 1 | 1 2 3 3 | 5 6 | 1104 | 0.005101 |
| 3 6 5 1 | 2 1 2 3 | 17 5 | 1093 | -0.007851 |
| 1 6 7 1 | 2 1 1 2 | 20 3 | 1050 | 0.006441 |
| 1 6 7 1 | 5 1 1 2 | 23 3 | 1053 | -0.006441 |
| 1 6 7 1 | 1 1 1 3 | 19 5 | 1095 | 0.006489 |
| 1 6 7 1 | 2 1 1 3 | 20 5 | 1096 | 0.007613 |
| 1 6 7 1 | 5 1 1 3 | 23 5 | 1099 | -0.007613 |
| 7 2 1 5 | 1 2 3 2 | 5 17 | 1357 | 0.007851 |
| 1 2 7 5 | 1 2 1 2 | 19 17 | 1371 | -0.005439 |
| 7 1 1 6 | 1 1 2 1 | 3 18 | 1378 | 0.006441 |
| 7 1 1 6 | 1 1 3 1 | 5 18 | 1380 | 0.007613 |
| 7 1 1 6 | 1 3 3 1 | 5 20 | 1426 | -0.006489 |
| 7 1 1 6 | 1 4 2 1 | 3 21 | 1447 | 0.006441 |
| 7 1 1 6 | 1 4 3 1 | 5 21 | 1449 | 0.007613 |
| 3 1 5 6 | 2 3 2 1 | 17 20 | 1438 | 0.005439 |
| 1 1 7 6 | 1 1 1 1 | 19 18 | 1394 | -0.008319 |
| 1 1 7 6 | 2 3 1 1 | 20 20 | 1441 | -0.008319 |
| 1 1 7 6 | 5 3 1 1 | 23 20 | 1444 | 0.008319 |
| 1 1 7 6 | 1 4 1 1 | 19 21 | 1463 | -0.008319 |
| 8 5 1 1 | 1 6 1 2 | 1 12 | 1657 | -0.011808 |
| 8 5 1 1 | 1 5 1 3 | 1 17 | 1722 | -0.013270 |
| 7 5 2 1 | 2 4 1 2 | 5 10 | 1635 | -0.016851 |
| 7 5 2 1 | 2 3 1 3 | 5 15 | 1700 | -0.008266 |
| 7 5 2 1 | 1 4 1 3 | 4 16 | 1712 | 0.014301 |
| 7 5 2 1 | 2 5 1 3 | 5 17 | 1726 | -0.014627 |
| 6 5 3 1 | 2 5 1 2 | 7 11 | 1650 | 0.013270 |
| 6 5 3 1 | 1 3 1 3 | 6 15 | 1701 | -0.011369 |
| 6 5 3 1 | 2 3 1 3 | 7 15 | 1702 | 0.008091 |
| 6 5 3 1 | 1 4 1 3 | 6 16 | 1714 | 0.014301 |
| 6 5 3 1 | 1 5 1 3 | 6 17 | 1727 | 0.011808 |
| 6 5 3 1 | 2 5 1 3 | 7 17 | 1728 | -0.017004 |
| 4 5 5 1 | 1 5 1 3 | 8 17 | 1729 | 0.014120 |
| 3 5 6 1 | 2 3 1 2 | 11 9 | 1628 | 0.008266 |
| 3 5 6 1 | 1 4 1 2 | 10 10 | 1640 | -0.014301 |
| 3 5 6 1 | 2 5 1 2 | 11 11 | 1654 | 0.017004 |
| 2 5 7 1 | 1 3 1 2 | 12 9 | 1629 | 0.011369 |
| 2 5 7 1 | 2 3 1 2 | 13 9 | 1630 | -0.008091 |
| 2 5 7 1 | 1 4 1 2 | 12 10 | 1642 | -0.014301 |
| 2 5 7 1 | 1 5 1 2 | 12 11 | 1655 | -0.014120 |
| 2 5 7 1 | 2 5 1 2 | 13 11 | 1656 | 0.014627 |
| 2 5 7 1 | 1 3 1 3 | 12 15 | 1707 | 0.016851 |
| 8 1 1 5 | 1 1 2 2 | 2 28 | 1866 | 0.006531 |
| 8 1 1 5 | 1 5 1 2 | 1 32 | 1917 | -0.008589 |
| 7 1 2 5 | 2 5 1 1 | 5 27 | 1856 | -0.008112 |
| 6 1 3 5 | 1 4 1 1 | 6 26 | 1844 | 0.005714 |
| 6 1 3 5 | 2 4 1 1 | 7 26 | 1845 | 0.008589 |
| 6 1 3 5 | 2 5 1 1 | 7 27 | 1858 | -0.005735 |
| 6 1 3 5 | 1 1 1 2 | 6 28 | 1870 | 0.007068 |
| 6 1 3 5 | 2 1 1 2 | 7 28 | 1871 | -0.009274 |
| 6 1 3 5 | 1 5 1 2 | 6 32 | 1922 | 0.006480 |
| 6 1 3 5 | 2 5 1 2 | 7 32 | 1923 | 0.013880 |
| 4 1 5 5 | 1 1 1 2 | 8 28 | 1872 | 0.007068 |
| 4 1 5 5 | 1 1 2 2 | 9 28 | 1873 | -0.011328 |
| 2 1 7 5 | 1 4 1 1 | 12 26 | 1850 | -0.006480 |
| 2 1 7 5 | 2 4 1 1 | 13 26 | 1851 | -0.013880 |
| 2 1 7 5 | 2 4 1 2 | 13 31 | 1916 | -0.005714 |
| 2 1 7 5 | 1 5 1 2 | 12 32 | 1928 | 0.005735 |
| 8 2 1 6 | 1 1 1 1 | 1 33 | 1930 | 0.008112 |
| 8 2 1 6 | 1 2 1 1 | 1 34 | 1943 | 0.011328 |
| 8 2 1 6 | 1 2 2 1 | 2 34 | 1944 | -0.007068 |
| 8 2 1 6 | 1 2 3 1 | 3 34 | 1945 | 0.009274 |
| 4 2 5 6 | 1 1 2 1 | 9 33 | 1938 | -0.006531 |
| 2 2 7 6 | 2 1 1 1 | 13 33 | 1942 | -0.007068 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9904
Printed all single excitations greater than 0.198403
Printed all double excitations greater than 0.005045
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 37.0045 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2004 %
Double Excitation Contribution : 1.7996 %
||T1||/||T2|| : 7.3870
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 | | 0.696621 |
| 7 6 | 1 1 | 10 | | 0.696621 |
+-----------------------------------------------------------------------------+
| 8 5 5 5 | 1 2 2 2 | 9 27 | 876 | 0.031244 |
| 4 6 1 6 | 1 2 3 1 | 3 33 | 948 | 0.031244 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9862
Printed all single excitations greater than 0.198192
Printed all double excitations greater than 0.026830
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.348062
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.348059 36.682549
Converged root to diff. 0.000003 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -196.542094985528621
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 36.6825 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4092 %
Double Excitation Contribution : 1.5908 %
||T1||/||T2|| : 7.8653
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 | | 0.695441 |
| 7 6 | 1 1 | 10 | | -0.695441 |
+-----------------------------------------------------------------------------+
| 7 2 5 1 | 1 2 2 3 | 15 6 | 130 | 0.010872 |
| 8 2 6 1 | 1 1 1 3 | 17 5 | 109 | -0.006140 |
| 8 2 6 1 | 1 2 1 3 | 17 6 | 132 | -0.005621 |
| 5 2 7 1 | 2 2 1 3 | 19 6 | 134 | 0.005486 |
| 7 1 5 2 | 1 1 2 1 | 15 7 | 153 | 0.009893 |
| 7 1 5 2 | 1 2 2 1 | 15 8 | 176 | -0.005330 |
| 7 1 5 2 | 1 4 2 1 | 15 10 | 222 | 0.009893 |
| 8 1 6 2 | 1 1 1 1 | 17 7 | 155 | -0.005432 |
| 8 1 6 2 | 1 4 1 1 | 17 10 | 224 | -0.005432 |
| 5 1 7 2 | 2 1 1 1 | 19 7 | 157 | 0.006889 |
| 5 1 7 2 | 2 4 1 1 | 19 10 | 226 | 0.006889 |
| 3 6 1 5 | 2 1 3 2 | 6 15 | 328 | -0.010872 |
| 4 6 2 5 | 1 1 1 2 | 7 15 | 329 | 0.005330 |
| 1 6 3 5 | 2 1 1 2 | 9 15 | 331 | 0.009893 |
| 1 6 3 5 | 5 1 1 2 | 12 15 | 334 | -0.009893 |
| 8 6 6 5 | 1 1 1 2 | 17 15 | 339 | 0.012160 |
| 5 6 7 5 | 3 1 1 2 | 20 15 | 342 | 0.011683 |
| 5 6 7 5 | 6 1 1 2 | 23 15 | 345 | -0.011683 |
| 3 5 1 6 | 1 2 3 1 | 5 18 | 396 | 0.006140 |
| 3 5 1 6 | 2 2 3 1 | 6 18 | 397 | 0.005621 |
| 3 5 1 6 | 2 4 3 1 | 6 20 | 443 | -0.005486 |
| 1 5 3 6 | 2 2 1 1 | 9 18 | 400 | -0.005432 |
| 1 5 3 6 | 5 2 1 1 | 12 18 | 403 | 0.005432 |
| 1 5 3 6 | 2 4 1 1 | 9 20 | 446 | 0.006889 |
| 1 5 3 6 | 5 4 1 1 | 12 20 | 449 | -0.006889 |
| 7 5 5 6 | 1 1 2 1 | 15 17 | 383 | 0.011683 |
| 7 5 5 6 | 1 2 2 1 | 15 18 | 406 | -0.012160 |
| 7 5 5 6 | 1 5 2 1 | 15 21 | 475 | 0.011683 |
| 8 5 6 6 | 1 1 1 1 | 17 17 | 385 | -0.007313 |
| 8 5 6 6 | 1 5 1 1 | 17 21 | 477 | -0.007313 |
| 5 5 7 6 | 2 1 1 1 | 19 17 | 387 | 0.008129 |
| 5 5 7 6 | 3 2 1 1 | 20 18 | 411 | -0.007313 |
| 5 5 7 6 | 6 2 1 1 | 23 18 | 414 | 0.007313 |
| 5 5 7 6 | 3 4 1 1 | 20 20 | 457 | 0.008129 |
| 5 5 7 6 | 6 4 1 1 | 23 20 | 460 | -0.008129 |
| 5 5 7 6 | 2 5 1 1 | 19 21 | 479 | 0.008129 |
| 4 1 1 1 | 1 1 2 2 | 2 6 | 596 | 0.006198 |
| 3 1 2 1 | 1 1 1 2 | 4 6 | 598 | -0.006198 |
| 8 1 5 1 | 1 1 2 3 | 9 11 | 668 | 0.006238 |
| 7 1 6 1 | 2 3 1 2 | 11 8 | 631 | 0.005624 |
| 6 1 7 1 | 2 3 1 2 | 13 8 | 633 | -0.005624 |
| 6 2 7 2 | 1 1 1 1 | 12 16 | 736 | -0.006238 |
| 4 5 1 5 | 1 6 2 1 | 2 25 | 843 | -0.007702 |
| 4 5 1 5 | 1 1 1 2 | 1 26 | 855 | 0.008412 |
| 4 5 1 5 | 1 1 2 2 | 2 26 | 856 | 0.012260 |
| 4 5 1 5 | 1 1 3 2 | 3 26 | 857 | 0.005624 |
| 4 5 1 5 | 1 2 3 2 | 3 27 | 870 | 0.014310 |
| 4 5 1 5 | 1 6 3 2 | 3 31 | 922 | 0.006198 |
| 3 5 2 5 | 2 2 1 2 | 5 27 | 872 | -0.005668 |
| 2 5 3 5 | 1 1 1 2 | 6 26 | 860 | 0.015869 |
| 2 5 3 5 | 1 2 1 2 | 6 27 | 873 | 0.007702 |
| 2 5 3 5 | 1 6 1 2 | 6 31 | 925 | -0.008412 |
| 2 5 3 5 | 2 6 1 2 | 7 31 | 926 | -0.012260 |
| 8 5 5 5 | 1 1 1 2 | 8 26 | 862 | 0.011808 |
| 8 5 5 5 | 1 2 2 2 | 9 27 | 876 | -0.024104 |
| 8 5 5 5 | 1 6 1 2 | 8 31 | 927 | 0.005624 |
| 7 5 6 5 | 2 6 1 1 | 11 25 | 852 | 0.006198 |
| 7 5 6 5 | 2 2 1 2 | 11 27 | 878 | -0.024104 |
| 7 5 6 5 | 2 6 1 2 | 11 31 | 930 | -0.011808 |
| 6 5 7 5 | 2 5 1 1 | 13 24 | 841 | 0.007702 |
| 6 5 7 5 | 2 6 1 2 | 13 31 | 932 | -0.015869 |
| 4 6 1 6 | 1 2 1 1 | 1 33 | 946 | 0.024104 |
| 4 6 1 6 | 1 2 3 1 | 3 33 | 948 | 0.024104 |
| 8 6 5 6 | 1 1 1 1 | 8 32 | 940 | -0.014310 |
| 7 6 6 6 | 1 1 1 1 | 10 32 | 942 | 0.005668 |
| 7 6 6 6 | 2 1 1 1 | 11 32 | 943 | 0.007702 |
| 7 6 1 1 | 2 1 3 3 | 6 5 | 1082 | -0.005101 |
| 7 6 1 1 | 1 2 3 3 | 5 6 | 1104 | 0.005101 |
| 3 6 5 1 | 2 1 2 3 | 17 5 | 1093 | -0.007851 |
| 1 6 7 1 | 2 1 1 2 | 20 3 | 1050 | 0.006441 |
| 1 6 7 1 | 5 1 1 2 | 23 3 | 1053 | -0.006441 |
| 1 6 7 1 | 1 1 1 3 | 19 5 | 1095 | 0.006489 |
| 1 6 7 1 | 2 1 1 3 | 20 5 | 1096 | 0.007613 |
| 1 6 7 1 | 5 1 1 3 | 23 5 | 1099 | -0.007613 |
| 7 2 1 5 | 1 2 3 2 | 5 17 | 1357 | 0.007851 |
| 1 2 7 5 | 1 2 1 2 | 19 17 | 1371 | -0.005439 |
| 7 1 1 6 | 1 1 2 1 | 3 18 | 1378 | 0.006441 |
| 7 1 1 6 | 1 1 3 1 | 5 18 | 1380 | 0.007613 |
| 7 1 1 6 | 1 3 3 1 | 5 20 | 1426 | -0.006489 |
| 7 1 1 6 | 1 4 2 1 | 3 21 | 1447 | 0.006441 |
| 7 1 1 6 | 1 4 3 1 | 5 21 | 1449 | 0.007613 |
| 3 1 5 6 | 2 3 2 1 | 17 20 | 1438 | 0.005439 |
| 1 1 7 6 | 1 1 1 1 | 19 18 | 1394 | -0.008319 |
| 1 1 7 6 | 2 3 1 1 | 20 20 | 1441 | -0.008319 |
| 1 1 7 6 | 5 3 1 1 | 23 20 | 1444 | 0.008319 |
| 1 1 7 6 | 1 4 1 1 | 19 21 | 1463 | -0.008319 |
| 8 5 1 1 | 1 6 1 2 | 1 12 | 1657 | -0.011808 |
| 8 5 1 1 | 1 5 1 3 | 1 17 | 1722 | -0.013270 |
| 7 5 2 1 | 2 4 1 2 | 5 10 | 1635 | -0.016851 |
| 7 5 2 1 | 2 3 1 3 | 5 15 | 1700 | -0.008266 |
| 7 5 2 1 | 1 4 1 3 | 4 16 | 1712 | 0.014301 |
| 7 5 2 1 | 2 5 1 3 | 5 17 | 1726 | -0.014627 |
| 6 5 3 1 | 2 5 1 2 | 7 11 | 1650 | 0.013270 |
| 6 5 3 1 | 1 3 1 3 | 6 15 | 1701 | -0.011369 |
| 6 5 3 1 | 2 3 1 3 | 7 15 | 1702 | 0.008091 |
| 6 5 3 1 | 1 4 1 3 | 6 16 | 1714 | 0.014301 |
| 6 5 3 1 | 1 5 1 3 | 6 17 | 1727 | 0.011808 |
| 6 5 3 1 | 2 5 1 3 | 7 17 | 1728 | -0.017004 |
| 4 5 5 1 | 1 5 1 3 | 8 17 | 1729 | 0.014120 |
| 3 5 6 1 | 2 3 1 2 | 11 9 | 1628 | 0.008266 |
| 3 5 6 1 | 1 4 1 2 | 10 10 | 1640 | -0.014301 |
| 3 5 6 1 | 2 5 1 2 | 11 11 | 1654 | 0.017004 |
| 2 5 7 1 | 1 3 1 2 | 12 9 | 1629 | 0.011369 |
| 2 5 7 1 | 2 3 1 2 | 13 9 | 1630 | -0.008091 |
| 2 5 7 1 | 1 4 1 2 | 12 10 | 1642 | -0.014301 |
| 2 5 7 1 | 1 5 1 2 | 12 11 | 1655 | -0.014120 |
| 2 5 7 1 | 2 5 1 2 | 13 11 | 1656 | 0.014627 |
| 2 5 7 1 | 1 3 1 3 | 12 15 | 1707 | 0.016851 |
| 8 1 1 5 | 1 1 2 2 | 2 28 | 1866 | 0.006531 |
| 8 1 1 5 | 1 5 1 2 | 1 32 | 1917 | -0.008589 |
| 7 1 2 5 | 2 5 1 1 | 5 27 | 1856 | -0.008112 |
| 6 1 3 5 | 1 4 1 1 | 6 26 | 1844 | 0.005714 |
| 6 1 3 5 | 2 4 1 1 | 7 26 | 1845 | 0.008589 |
| 6 1 3 5 | 2 5 1 1 | 7 27 | 1858 | -0.005735 |
| 6 1 3 5 | 1 1 1 2 | 6 28 | 1870 | 0.007068 |
| 6 1 3 5 | 2 1 1 2 | 7 28 | 1871 | -0.009274 |
| 6 1 3 5 | 1 5 1 2 | 6 32 | 1922 | 0.006480 |
| 6 1 3 5 | 2 5 1 2 | 7 32 | 1923 | 0.013880 |
| 4 1 5 5 | 1 1 1 2 | 8 28 | 1872 | 0.007068 |
| 4 1 5 5 | 1 1 2 2 | 9 28 | 1873 | -0.011328 |
| 2 1 7 5 | 1 4 1 1 | 12 26 | 1850 | -0.006480 |
| 2 1 7 5 | 2 4 1 1 | 13 26 | 1851 | -0.013880 |
| 2 1 7 5 | 2 4 1 2 | 13 31 | 1916 | -0.005714 |
| 2 1 7 5 | 1 5 1 2 | 12 32 | 1928 | 0.005735 |
| 8 2 1 6 | 1 1 1 1 | 1 33 | 1930 | 0.008112 |
| 8 2 1 6 | 1 2 1 1 | 1 34 | 1943 | 0.011328 |
| 8 2 1 6 | 1 2 2 1 | 2 34 | 1944 | -0.007068 |
| 8 2 1 6 | 1 2 3 1 | 3 34 | 1945 | 0.009274 |
| 4 2 5 6 | 1 1 2 1 | 9 33 | 1938 | -0.006531 |
| 2 2 7 6 | 2 1 1 1 | 13 33 | 1942 | -0.007068 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9904
Printed all single excitations greater than 0.198403
Printed all double excitations greater than 0.005045
*******************************************************************************
--------------------------
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= 1.811805
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.3075674744 35.5807209253
2 1.3478949065 36.6780861764
3 1.6224656000 44.1495348101
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -196.582586420735993
@@ 4 2 -196.542258988561940
@@ 4 3 -196.267688295058207
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 35.5807 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5422 %
Double Excitation Contribution (+/-): 0.1117 % / 0.3460 %
||T1||/||T2|| : 14.7460
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 | | 0.694423 |
| 7 6 | 1 1 | 10 | | 0.694423 |
+-----------------------------------------------------------------------------+
| 7 2 5 1 | 1 2 2 3 | 15 6 | (-) 130 | 0.005290 |
| 8 2 6 1 | 1 2 1 3 | 17 6 | (-) 132 | 0.002883 |
| 5 2 7 1 | 1 1 1 2 | 18 3 | (+) 64 | 0.002960 |
| 5 2 7 1 | 1 1 1 2 | 18 3 | (-) 64 | -0.003013 |
| 5 2 7 1 | 1 1 1 3 | 18 5 | (+) 110 | -0.006100 |
| 5 2 7 1 | 2 2 1 3 | 19 6 | (-) 134 | -0.002749 |
| 7 1 5 2 | 1 1 2 1 | 15 7 | (+) 153 | 0.002858 |
| 7 1 5 2 | 1 1 2 1 | 15 7 | (-) 153 | 0.004955 |
| 7 1 5 2 | 1 2 2 1 | 15 8 | (-) 176 | -0.002719 |
| 7 1 5 2 | 1 3 2 1 | 15 9 | (+) 199 | 0.005210 |
| 7 1 5 2 | 1 4 2 1 | 15 10 | (+) 222 | 0.002844 |
| 7 1 5 2 | 1 4 2 1 | 15 10 | (-) 222 | 0.004598 |
| 8 1 6 2 | 1 4 1 1 | 17 10 | (-) 224 | 0.002734 |
| 5 1 7 2 | 2 1 1 1 | 19 7 | (-) 157 | -0.003065 |
| 5 1 7 2 | 2 4 1 1 | 19 10 | (-) 226 | -0.003499 |
| 3 6 1 5 | 2 1 3 2 | 6 15 | (-) 328 | -0.005290 |
| 4 6 2 5 | 1 1 1 2 | 7 15 | (-) 329 | 0.002719 |
| 1 6 3 5 | 1 1 1 2 | 8 15 | (+) 330 | 0.005210 |
| 1 6 3 5 | 2 1 1 2 | 9 15 | (+) 331 | -0.002844 |
| 1 6 3 5 | 2 1 1 2 | 9 15 | (-) 331 | 0.004598 |
| 1 6 3 5 | 5 1 1 2 | 12 15 | (+) 334 | 0.002858 |
| 1 6 3 5 | 5 1 1 2 | 12 15 | (-) 334 | -0.004955 |
| 8 6 6 5 | 1 1 1 2 | 17 15 | (-) 339 | 0.005461 |
| 5 6 7 5 | 1 1 1 2 | 18 15 | (-) 340 | 0.004797 |
| 5 6 7 5 | 3 1 1 2 | 20 15 | (-) 342 | 0.003890 |
| 5 6 7 5 | 6 1 1 2 | 23 15 | (-) 345 | -0.005791 |
| 3 5 1 6 | 2 2 3 1 | 6 18 | (-) 397 | -0.002883 |
| 3 5 1 6 | 1 3 2 1 | 3 19 | (+) 417 | 0.002960 |
| 3 5 1 6 | 1 3 2 1 | 3 19 | (-) 417 | 0.003013 |
| 3 5 1 6 | 1 3 3 1 | 5 19 | (+) 419 | -0.006100 |
| 3 5 1 6 | 2 4 3 1 | 6 20 | (-) 443 | 0.002749 |
| 1 5 3 6 | 2 2 1 1 | 9 18 | (-) 400 | 0.002734 |
| 1 5 3 6 | 2 4 1 1 | 9 20 | (-) 446 | -0.003499 |
| 1 5 3 6 | 5 4 1 1 | 12 20 | (-) 449 | 0.003065 |
| 7 5 5 6 | 1 1 2 1 | 15 17 | (-) 383 | 0.005791 |
| 7 5 5 6 | 1 2 2 1 | 15 18 | (-) 406 | -0.005461 |
| 7 5 5 6 | 1 3 2 1 | 15 19 | (-) 429 | -0.004797 |
| 7 5 5 6 | 1 5 2 1 | 15 21 | (-) 475 | 0.003890 |
| 8 5 6 6 | 1 5 1 1 | 17 21 | (-) 477 | 0.003624 |
| 5 5 7 6 | 3 2 1 1 | 20 18 | (-) 411 | 0.003624 |
| 5 5 7 6 | 3 4 1 1 | 20 20 | (-) 457 | -0.004047 |
| 5 5 7 6 | 2 5 1 1 | 19 21 | (+) 479 | -0.003813 |
| 5 5 7 6 | 2 5 1 1 | 19 21 | (-) 479 | -0.004047 |
| 3 1 2 1 | 2 4 1 3 | 5 14 | (+) 703 | -0.005047 |
| 2 1 3 1 | 2 1 1 3 | 7 11 | (+) 666 | -0.005110 |
| 8 1 5 1 | 1 1 2 3 | 9 11 | (+) 668 | 0.002758 |
| 4 2 1 2 | 1 2 1 1 | 1 17 | (+) 738 | -0.005110 |
| 6 2 7 2 | 1 1 1 1 | 12 16 | (+) 736 | 0.002758 |
| 8 3 5 3 | 1 2 1 1 | 8 19 | (+) 771 | -0.005047 |
| 4 5 1 5 | 1 1 1 2 | 1 26 | (+) 855 | -0.002735 |
| 4 5 1 5 | 1 1 1 2 | 1 26 | (-) 855 | 0.004356 |
| 4 5 1 5 | 1 1 2 2 | 2 26 | (+) 856 | -0.003044 |
| 4 5 1 5 | 1 1 2 2 | 2 26 | (-) 856 | 0.006356 |
| 4 5 1 5 | 1 1 3 2 | 3 26 | (-) 857 | 0.002805 |
| 4 5 1 5 | 1 2 3 2 | 3 27 | (-) 870 | 0.007413 |
| 4 5 1 5 | 1 6 3 2 | 3 31 | (-) 922 | -0.003086 |
| 3 5 2 5 | 1 2 1 2 | 4 27 | (+) 871 | 0.003654 |
| 3 5 2 5 | 2 2 1 2 | 5 27 | (-) 872 | -0.002938 |
| 2 5 3 5 | 1 1 1 2 | 6 26 | (-) 860 | 0.007884 |
| 2 5 3 5 | 2 1 1 2 | 7 26 | (+) 861 | -0.006171 |
| 2 5 3 5 | 1 2 1 2 | 6 27 | (-) 873 | 0.003835 |
| 2 5 3 5 | 1 6 1 2 | 6 31 | (+) 925 | -0.002735 |
| 2 5 3 5 | 1 6 1 2 | 6 31 | (-) 925 | 0.004356 |
| 2 5 3 5 | 2 6 1 2 | 7 31 | (+) 926 | -0.003044 |
| 2 5 3 5 | 2 6 1 2 | 7 31 | (-) 926 | 0.006356 |
| 8 5 5 5 | 1 1 1 2 | 8 26 | (+) 862 | -0.008681 |
| 8 5 5 5 | 1 1 1 2 | 8 26 | (-) 862 | 0.005326 |
| 8 5 5 5 | 1 2 2 2 | 9 27 | (-) 876 | -0.012361 |
| 8 5 5 5 | 1 6 1 2 | 8 31 | (-) 927 | -0.002805 |
| 7 5 6 5 | 2 6 1 1 | 11 25 | (-) 852 | 0.003086 |
| 7 5 6 5 | 2 2 1 2 | 11 27 | (-) 878 | -0.007302 |
| 7 5 6 5 | 2 6 1 2 | 11 31 | (+) 930 | -0.008681 |
| 7 5 6 5 | 2 6 1 2 | 11 31 | (-) 930 | 0.005326 |
| 6 5 7 5 | 2 6 1 2 | 13 31 | (-) 932 | 0.007884 |
| 4 6 1 6 | 1 1 1 1 | 1 32 | (+) 933 | -0.006171 |
| 4 6 1 6 | 1 2 1 1 | 1 33 | (-) 946 | -0.007302 |
| 4 6 1 6 | 1 2 3 1 | 3 33 | (-) 948 | -0.012361 |
| 8 6 5 6 | 1 1 1 1 | 8 32 | (-) 940 | 0.007413 |
| 8 6 5 6 | 1 1 2 1 | 9 32 | (+) 941 | 0.003654 |
| 7 6 6 6 | 1 1 1 1 | 10 32 | (-) 942 | -0.002938 |
| 7 6 6 6 | 2 1 1 1 | 11 32 | (-) 943 | -0.003835 |
| 3 6 5 1 | 2 1 2 3 | 17 5 | (-) 1093 | -0.003841 |
| 1 6 7 1 | 5 1 1 2 | 23 3 | (-) 1053 | -0.003186 |
| 1 6 7 1 | 5 1 1 3 | 23 5 | (-) 1099 | -0.003813 |
| 7 2 1 5 | 1 2 3 2 | 5 17 | (-) 1357 | 0.003841 |
| 1 2 7 5 | 1 2 1 2 | 19 17 | (-) 1371 | 0.002763 |
| 7 1 1 6 | 1 1 2 1 | 3 18 | (-) 1378 | 0.003186 |
| 7 1 1 6 | 1 1 3 1 | 5 18 | (-) 1380 | 0.003813 |
| 3 1 5 6 | 2 3 2 1 | 17 20 | (-) 1438 | -0.002763 |
| 1 1 7 6 | 2 3 1 1 | 20 20 | (-) 1441 | 0.004107 |
| 1 1 7 6 | 1 4 1 1 | 19 21 | (+) 1463 | 0.003396 |
| 1 1 7 6 | 1 4 1 1 | 19 21 | (-) 1463 | 0.004107 |
| 8 5 1 1 | 1 6 1 2 | 1 12 | (-) 1657 | -0.005607 |
| 8 5 1 1 | 1 5 1 3 | 1 17 | (-) 1722 | 0.006593 |
| 7 5 2 1 | 2 4 1 2 | 5 10 | (+) 1635 | 0.008339 |
| 7 5 2 1 | 2 4 1 2 | 5 10 | (-) 1635 | -0.008239 |
| 7 5 2 1 | 2 3 1 3 | 5 15 | (-) 1700 | 0.004053 |
| 7 5 2 1 | 1 4 1 3 | 4 16 | (-) 1712 | -0.004634 |
| 7 5 2 1 | 2 5 1 3 | 5 17 | (-) 1726 | 0.006465 |
| 6 5 3 1 | 2 5 1 2 | 7 11 | (-) 1650 | 0.006593 |
| 6 5 3 1 | 1 3 1 3 | 6 15 | (+) 1701 | -0.003304 |
| 6 5 3 1 | 1 3 1 3 | 6 15 | (-) 1701 | 0.005454 |
| 6 5 3 1 | 2 3 1 3 | 7 15 | (-) 1702 | -0.003964 |
| 6 5 3 1 | 1 4 1 3 | 6 16 | (-) 1714 | -0.007083 |
| 6 5 3 1 | 1 5 1 3 | 6 17 | (-) 1727 | -0.005607 |
| 6 5 3 1 | 2 5 1 3 | 7 17 | (-) 1728 | 0.009199 |
| 4 5 5 1 | 1 5 1 3 | 8 17 | (-) 1729 | -0.007193 |
| 3 5 6 1 | 2 3 1 2 | 11 9 | (-) 1628 | 0.004053 |
| 3 5 6 1 | 1 4 1 2 | 10 10 | (-) 1640 | -0.007083 |
| 3 5 6 1 | 2 5 1 2 | 11 11 | (-) 1654 | 0.009199 |
| 2 5 7 1 | 1 3 1 2 | 12 9 | (+) 1629 | -0.003304 |
| 2 5 7 1 | 1 3 1 2 | 12 9 | (-) 1629 | 0.005454 |
| 2 5 7 1 | 2 3 1 2 | 13 9 | (-) 1630 | -0.003964 |
| 2 5 7 1 | 1 4 1 2 | 12 10 | (-) 1642 | -0.004634 |
| 2 5 7 1 | 1 5 1 2 | 12 11 | (-) 1655 | -0.007193 |
| 2 5 7 1 | 2 5 1 2 | 13 11 | (-) 1656 | 0.006465 |
| 2 5 7 1 | 1 3 1 3 | 12 15 | (+) 1707 | 0.008339 |
| 2 5 7 1 | 1 3 1 3 | 12 15 | (-) 1707 | -0.008239 |
| 8 1 1 5 | 1 1 2 2 | 2 28 | (+) 1866 | -0.003785 |
| 8 1 1 5 | 1 5 1 2 | 1 32 | (-) 1917 | 0.003946 |
| 7 1 2 5 | 2 5 1 1 | 5 27 | (-) 1856 | -0.003354 |
| 6 1 3 5 | 2 4 1 1 | 7 26 | (-) 1845 | 0.003946 |
| 6 1 3 5 | 2 5 1 1 | 7 27 | (-) 1858 | -0.005271 |
| 6 1 3 5 | 2 1 1 2 | 7 28 | (-) 1871 | -0.003704 |
| 6 1 3 5 | 1 5 1 2 | 6 32 | (-) 1922 | -0.003524 |
| 6 1 3 5 | 2 5 1 2 | 7 32 | (-) 1923 | -0.006009 |
| 4 1 5 5 | 1 1 1 2 | 8 28 | (-) 1872 | 0.003691 |
| 4 1 5 5 | 1 1 2 2 | 9 28 | (+) 1873 | 0.003534 |
| 4 1 5 5 | 1 1 2 2 | 9 28 | (-) 1873 | -0.005238 |
| 2 1 7 5 | 1 4 1 1 | 12 26 | (-) 1850 | -0.003524 |
| 2 1 7 5 | 2 4 1 1 | 13 26 | (-) 1851 | -0.006009 |
| 2 1 7 5 | 1 5 1 2 | 12 32 | (-) 1928 | -0.005271 |
| 8 2 1 6 | 1 1 1 1 | 1 33 | (-) 1930 | -0.003354 |
| 8 2 1 6 | 1 2 1 1 | 1 34 | (-) 1943 | -0.005238 |
| 8 2 1 6 | 1 2 3 1 | 3 34 | (-) 1945 | -0.003704 |
| 4 2 5 6 | 1 1 2 1 | 9 33 | (+) 1938 | -0.003785 |
| 2 2 7 6 | 2 1 1 1 | 13 33 | (-) 1942 | 0.003691 |
| 3 3 6 7 | 1 2 1 1 | 10 36 | (+) 1978 | -0.003534 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9839
Printed all single excitations greater than 0.199542
Printed all double excitations greater than 0.002706
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 36.6781 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4329 %
Double Excitation Contribution (+/-): 0.1273 % / 0.4398 %
||T1||/||T2|| : 13.2409
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 | | -0.699039 |
| 7 6 | 1 1 | 10 | | 0.699039 |
+-----------------------------------------------------------------------------+
| 8 5 5 5 | 1 2 2 2 | 9 27 | (-) 876 | -0.016036 |
| 4 6 1 6 | 1 2 3 1 | 3 33 | (-) 948 | 0.016036 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9889
Printed all single excitations greater than 0.199432
Printed all double excitations greater than 0.015062
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 44.1495 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2838 %
Double Excitation Contribution (+/-): 0.3136 % / 99.4026 %
||T1||/||T2|| : 0.0533
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 | | 0.012610 |
| 3 2 | 1 1 | 4 | | -0.012610 |
| 6 7 | 1 1 | 12 | | -0.035138 |
| 7 6 | 1 1 | 10 | | 0.035138 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 17 18 | (-) 408 | 0.952825 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9543
Printed all single excitations greater than 0.010655
Printed all double excitations greater than 0.199716
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= 1.622466
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.307520 35.579437
2 1.347845 36.676715
3 1.632041 44.410085
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= 1.632041
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.307525 35.579559
2 1.347849 36.676847
3 1.631581 44.397589
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= 1.631581
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.307525 35.579553
2 1.347849 36.676840
3 1.631603 44.398189
Converged root to diff. -0.000022 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -196.258550413474609
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 35.5796 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5432 %
Double Excitation Contribution (+/-): 0.1115 % / 0.3453 %
||T1||/||T2|| : 14.7624
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 | | 0.694434 |
| 7 6 | 1 1 | 10 | | 0.694434 |
+-----------------------------------------------------------------------------+
| 7 2 5 1 | 1 2 2 3 | 15 6 | (-) 130 | 0.005287 |
| 8 2 6 1 | 1 2 1 3 | 17 6 | (-) 132 | 0.002881 |
| 5 2 7 1 | 1 1 1 2 | 18 3 | (+) 64 | 0.002956 |
| 5 2 7 1 | 1 1 1 2 | 18 3 | (-) 64 | -0.003012 |
| 5 2 7 1 | 1 1 1 3 | 18 5 | (+) 110 | -0.006088 |
| 5 2 7 1 | 2 2 1 3 | 19 6 | (-) 134 | -0.002747 |
| 7 1 5 2 | 1 1 2 1 | 15 7 | (+) 153 | 0.002857 |
| 7 1 5 2 | 1 1 2 1 | 15 7 | (-) 153 | 0.004953 |
| 7 1 5 2 | 1 2 2 1 | 15 8 | (-) 176 | -0.002716 |
| 7 1 5 2 | 1 3 2 1 | 15 9 | (+) 199 | 0.005202 |
| 7 1 5 2 | 1 4 2 1 | 15 10 | (+) 222 | 0.002842 |
| 7 1 5 2 | 1 4 2 1 | 15 10 | (-) 222 | 0.004596 |
| 8 1 6 2 | 1 4 1 1 | 17 10 | (-) 224 | 0.002732 |
| 5 1 7 2 | 2 1 1 1 | 19 7 | (-) 157 | -0.003064 |
| 5 1 7 2 | 2 4 1 1 | 19 10 | (-) 226 | -0.003498 |
| 3 6 1 5 | 2 1 3 2 | 6 15 | (-) 328 | -0.005287 |
| 4 6 2 5 | 1 1 1 2 | 7 15 | (-) 329 | 0.002716 |
| 1 6 3 5 | 1 1 1 2 | 8 15 | (+) 330 | 0.005202 |
| 1 6 3 5 | 2 1 1 2 | 9 15 | (+) 331 | -0.002842 |
| 1 6 3 5 | 2 1 1 2 | 9 15 | (-) 331 | 0.004596 |
| 1 6 3 5 | 5 1 1 2 | 12 15 | (+) 334 | 0.002857 |
| 1 6 3 5 | 5 1 1 2 | 12 15 | (-) 334 | -0.004953 |
| 8 6 6 5 | 1 1 1 2 | 17 15 | (-) 339 | 0.005450 |
| 5 6 7 5 | 1 1 1 2 | 18 15 | (-) 340 | 0.004792 |
| 5 6 7 5 | 3 1 1 2 | 20 15 | (-) 342 | 0.003888 |
| 5 6 7 5 | 6 1 1 2 | 23 15 | (-) 345 | -0.005789 |
| 3 5 1 6 | 2 2 3 1 | 6 18 | (-) 397 | -0.002881 |
| 3 5 1 6 | 1 3 2 1 | 3 19 | (+) 417 | 0.002956 |
| 3 5 1 6 | 1 3 2 1 | 3 19 | (-) 417 | 0.003012 |
| 3 5 1 6 | 1 3 3 1 | 5 19 | (+) 419 | -0.006088 |
| 3 5 1 6 | 2 4 3 1 | 6 20 | (-) 443 | 0.002747 |
| 1 5 3 6 | 2 2 1 1 | 9 18 | (-) 400 | 0.002732 |
| 1 5 3 6 | 2 4 1 1 | 9 20 | (-) 446 | -0.003498 |
| 1 5 3 6 | 5 4 1 1 | 12 20 | (-) 449 | 0.003064 |
| 7 5 5 6 | 1 1 2 1 | 15 17 | (-) 383 | 0.005789 |
| 7 5 5 6 | 1 2 2 1 | 15 18 | (-) 406 | -0.005450 |
| 7 5 5 6 | 1 3 2 1 | 15 19 | (-) 429 | -0.004792 |
| 7 5 5 6 | 1 5 2 1 | 15 21 | (-) 475 | 0.003888 |
| 8 5 6 6 | 1 5 1 1 | 17 21 | (-) 477 | 0.003621 |
| 5 5 7 6 | 3 2 1 1 | 20 18 | (-) 411 | 0.003621 |
| 5 5 7 6 | 3 4 1 1 | 20 20 | (-) 457 | -0.004046 |
| 5 5 7 6 | 2 5 1 1 | 19 21 | (+) 479 | -0.003811 |
| 5 5 7 6 | 2 5 1 1 | 19 21 | (-) 479 | -0.004046 |
| 3 1 2 1 | 2 4 1 3 | 5 14 | (+) 703 | -0.005042 |
| 2 1 3 1 | 2 1 1 3 | 7 11 | (+) 666 | -0.005100 |
| 8 1 5 1 | 1 1 2 3 | 9 11 | (+) 668 | 0.002745 |
| 4 2 1 2 | 1 2 1 1 | 1 17 | (+) 738 | -0.005100 |
| 6 2 7 2 | 1 1 1 1 | 12 16 | (+) 736 | 0.002745 |
| 8 3 5 3 | 1 2 1 1 | 8 19 | (+) 771 | -0.005042 |
| 4 5 1 5 | 1 1 1 2 | 1 26 | (+) 855 | -0.002734 |
| 4 5 1 5 | 1 1 1 2 | 1 26 | (-) 855 | 0.004353 |
| 4 5 1 5 | 1 1 2 2 | 2 26 | (+) 856 | -0.003040 |
| 4 5 1 5 | 1 1 2 2 | 2 26 | (-) 856 | 0.006349 |
| 4 5 1 5 | 1 1 3 2 | 3 26 | (-) 857 | 0.002804 |
| 4 5 1 5 | 1 2 3 2 | 3 27 | (-) 870 | 0.007403 |
| 4 5 1 5 | 1 6 3 2 | 3 31 | (-) 922 | -0.003085 |
| 3 5 2 5 | 1 2 1 2 | 4 27 | (+) 871 | 0.003648 |
| 3 5 2 5 | 2 2 1 2 | 5 27 | (-) 872 | -0.002939 |
| 2 5 3 5 | 1 1 1 2 | 6 26 | (-) 860 | 0.007876 |
| 2 5 3 5 | 2 1 1 2 | 7 26 | (+) 861 | -0.006168 |
| 2 5 3 5 | 1 2 1 2 | 6 27 | (-) 873 | 0.003834 |
| 2 5 3 5 | 1 6 1 2 | 6 31 | (+) 925 | -0.002734 |
| 2 5 3 5 | 1 6 1 2 | 6 31 | (-) 925 | 0.004353 |
| 2 5 3 5 | 2 6 1 2 | 7 31 | (+) 926 | -0.003040 |
| 2 5 3 5 | 2 6 1 2 | 7 31 | (-) 926 | 0.006349 |
| 8 5 5 5 | 1 1 1 2 | 8 26 | (+) 862 | -0.008660 |
| 8 5 5 5 | 1 1 1 2 | 8 26 | (-) 862 | 0.005319 |
| 8 5 5 5 | 1 2 2 2 | 9 27 | (-) 876 | -0.012344 |
| 8 5 5 5 | 1 6 1 2 | 8 31 | (-) 927 | -0.002804 |
| 7 5 6 5 | 2 6 1 1 | 11 25 | (-) 852 | 0.003085 |
| 7 5 6 5 | 2 2 1 2 | 11 27 | (-) 878 | -0.007292 |
| 7 5 6 5 | 2 6 1 2 | 11 31 | (+) 930 | -0.008660 |
| 7 5 6 5 | 2 6 1 2 | 11 31 | (-) 930 | 0.005319 |
| 6 5 7 5 | 2 6 1 2 | 13 31 | (-) 932 | 0.007876 |
| 4 6 1 6 | 1 1 1 1 | 1 32 | (+) 933 | -0.006168 |
| 4 6 1 6 | 1 2 1 1 | 1 33 | (-) 946 | -0.007292 |
| 4 6 1 6 | 1 2 3 1 | 3 33 | (-) 948 | -0.012344 |
| 8 6 5 6 | 1 1 1 1 | 8 32 | (-) 940 | 0.007403 |
| 8 6 5 6 | 1 1 2 1 | 9 32 | (+) 941 | 0.003648 |
| 7 6 6 6 | 1 1 1 1 | 10 32 | (-) 942 | -0.002939 |
| 7 6 6 6 | 2 1 1 1 | 11 32 | (-) 943 | -0.003834 |
| 3 6 5 1 | 2 1 2 3 | 17 5 | (-) 1093 | -0.003839 |
| 1 6 7 1 | 5 1 1 2 | 23 3 | (-) 1053 | -0.003184 |
| 1 6 7 1 | 5 1 1 3 | 23 5 | (-) 1099 | -0.003811 |
| 7 2 1 5 | 1 2 3 2 | 5 17 | (-) 1357 | 0.003839 |
| 1 2 7 5 | 1 2 1 2 | 19 17 | (-) 1371 | 0.002762 |
| 7 1 1 6 | 1 1 2 1 | 3 18 | (-) 1378 | 0.003184 |
| 7 1 1 6 | 1 1 3 1 | 5 18 | (-) 1380 | 0.003811 |
| 3 1 5 6 | 2 3 2 1 | 17 20 | (-) 1438 | -0.002762 |
| 1 1 7 6 | 2 3 1 1 | 20 20 | (-) 1441 | 0.004104 |
| 1 1 7 6 | 1 4 1 1 | 19 21 | (+) 1463 | 0.003393 |
| 1 1 7 6 | 1 4 1 1 | 19 21 | (-) 1463 | 0.004104 |
| 8 5 1 1 | 1 6 1 2 | 1 12 | (-) 1657 | -0.005603 |
| 8 5 1 1 | 1 5 1 3 | 1 17 | (-) 1722 | 0.006586 |
| 7 5 2 1 | 2 4 1 2 | 5 10 | (+) 1635 | 0.008330 |
| 7 5 2 1 | 2 4 1 2 | 5 10 | (-) 1635 | -0.008231 |
| 7 5 2 1 | 2 3 1 3 | 5 15 | (-) 1700 | 0.004047 |
| 7 5 2 1 | 1 4 1 3 | 4 16 | (-) 1712 | -0.004626 |
| 7 5 2 1 | 2 5 1 3 | 5 17 | (-) 1726 | 0.006454 |
| 6 5 3 1 | 2 5 1 2 | 7 11 | (-) 1650 | 0.006586 |
| 6 5 3 1 | 1 3 1 3 | 6 15 | (+) 1701 | -0.003301 |
| 6 5 3 1 | 1 3 1 3 | 6 15 | (-) 1701 | 0.005449 |
| 6 5 3 1 | 2 3 1 3 | 7 15 | (-) 1702 | -0.003963 |
| 6 5 3 1 | 1 4 1 3 | 6 16 | (-) 1714 | -0.007075 |
| 6 5 3 1 | 1 5 1 3 | 6 17 | (-) 1727 | -0.005603 |
| 6 5 3 1 | 2 5 1 3 | 7 17 | (-) 1728 | 0.009187 |
| 4 5 5 1 | 1 5 1 3 | 8 17 | (-) 1729 | -0.007188 |
| 3 5 6 1 | 2 3 1 2 | 11 9 | (-) 1628 | 0.004047 |
| 3 5 6 1 | 1 4 1 2 | 10 10 | (-) 1640 | -0.007075 |
| 3 5 6 1 | 2 5 1 2 | 11 11 | (-) 1654 | 0.009187 |
| 2 5 7 1 | 1 3 1 2 | 12 9 | (+) 1629 | -0.003301 |
| 2 5 7 1 | 1 3 1 2 | 12 9 | (-) 1629 | 0.005449 |
| 2 5 7 1 | 2 3 1 2 | 13 9 | (-) 1630 | -0.003963 |
| 2 5 7 1 | 1 4 1 2 | 12 10 | (-) 1642 | -0.004626 |
| 2 5 7 1 | 1 5 1 2 | 12 11 | (-) 1655 | -0.007188 |
| 2 5 7 1 | 2 5 1 2 | 13 11 | (-) 1656 | 0.006454 |
| 2 5 7 1 | 1 3 1 3 | 12 15 | (+) 1707 | 0.008330 |
| 2 5 7 1 | 1 3 1 3 | 12 15 | (-) 1707 | -0.008231 |
| 8 1 1 5 | 1 1 2 2 | 2 28 | (+) 1866 | -0.003775 |
| 8 1 1 5 | 1 5 1 2 | 1 32 | (-) 1917 | 0.003942 |
| 7 1 2 5 | 2 5 1 1 | 5 27 | (-) 1856 | -0.003339 |
| 6 1 3 5 | 2 4 1 1 | 7 26 | (-) 1845 | 0.003942 |
| 6 1 3 5 | 2 5 1 1 | 7 27 | (-) 1858 | -0.005256 |
| 6 1 3 5 | 2 1 1 2 | 7 28 | (-) 1871 | -0.003700 |
| 6 1 3 5 | 1 5 1 2 | 6 32 | (-) 1922 | -0.003519 |
| 6 1 3 5 | 2 5 1 2 | 7 32 | (-) 1923 | -0.006000 |
| 4 1 5 5 | 1 1 1 2 | 8 28 | (-) 1872 | 0.003674 |
| 4 1 5 5 | 1 1 2 2 | 9 28 | (+) 1873 | 0.003531 |
| 4 1 5 5 | 1 1 2 2 | 9 28 | (-) 1873 | -0.005233 |
| 2 1 7 5 | 1 4 1 1 | 12 26 | (-) 1850 | -0.003519 |
| 2 1 7 5 | 2 4 1 1 | 13 26 | (-) 1851 | -0.006000 |
| 2 1 7 5 | 1 5 1 2 | 12 32 | (-) 1928 | -0.005256 |
| 8 2 1 6 | 1 1 1 1 | 1 33 | (-) 1930 | -0.003339 |
| 8 2 1 6 | 1 2 1 1 | 1 34 | (-) 1943 | -0.005233 |
| 8 2 1 6 | 1 2 3 1 | 3 34 | (-) 1945 | -0.003700 |
| 4 2 5 6 | 1 1 2 1 | 9 33 | (+) 1938 | -0.003775 |
| 2 2 7 6 | 2 1 1 1 | 13 33 | (-) 1942 | 0.003674 |
| 3 3 6 7 | 1 2 1 1 | 10 36 | (+) 1978 | -0.003531 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9839
Printed all single excitations greater than 0.199543
Printed all double excitations greater than 0.002703
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 36.6768 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4350 %
Double Excitation Contribution (+/-): 0.1269 % / 0.4380 %
||T1||/||T2|| : 13.2666
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 | | -0.699051 |
| 7 6 | 1 1 | 10 | | 0.699051 |
+-----------------------------------------------------------------------------+
| 8 5 5 5 | 1 2 2 2 | 9 27 | (-) 876 | -0.016017 |
| 4 6 1 6 | 1 2 3 1 | 3 33 | (-) 948 | 0.016017 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9889
Printed all single excitations greater than 0.199434
Printed all double excitations greater than 0.015033
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 44.3982 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2877 %
Double Excitation Contribution (+/-): 0.3178 % / 99.3945 %
||T1||/||T2|| : 0.0537
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 | | 0.012941 |
| 3 2 | 1 1 | 4 | | -0.012941 |
| 6 7 | 1 1 | 12 | | -0.035283 |
| 7 6 | 1 1 | 10 | | 0.035283 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 17 18 | (-) 408 | 0.951867 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9533
Printed all single excitations greater than 0.010727
Printed all double excitations greater than 0.199712
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= 1.347849
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.307455 35.577652
2 1.347776 36.674845
Converged root to diff. 0.000073 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -196.542378091117655
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 35.5777 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5447 %
Double Excitation Contribution (+/-): 0.1111 % / 0.3442 %
||T1||/||T2|| : 14.7868
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 | | 0.694445 |
| 7 6 | 1 1 | 10 | | 0.694445 |
+-----------------------------------------------------------------------------+
| 7 2 5 1 | 1 2 2 3 | 15 6 | (-) 130 | 0.005285 |
| 8 2 6 1 | 1 2 1 3 | 17 6 | (-) 132 | 0.002879 |
| 5 2 7 1 | 1 1 1 2 | 18 3 | (+) 64 | 0.002957 |
| 5 2 7 1 | 1 1 1 2 | 18 3 | (-) 64 | -0.003010 |
| 5 2 7 1 | 1 1 1 3 | 18 5 | (+) 110 | -0.006075 |
| 5 2 7 1 | 2 2 1 3 | 19 6 | (-) 134 | -0.002747 |
| 7 1 5 2 | 1 1 2 1 | 15 7 | (+) 153 | 0.002857 |
| 7 1 5 2 | 1 1 2 1 | 15 7 | (-) 153 | 0.004951 |
| 7 1 5 2 | 1 2 2 1 | 15 8 | (-) 176 | -0.002710 |
| 7 1 5 2 | 1 3 2 1 | 15 9 | (+) 199 | 0.005194 |
| 7 1 5 2 | 1 4 2 1 | 15 10 | (+) 222 | 0.002842 |
| 7 1 5 2 | 1 4 2 1 | 15 10 | (-) 222 | 0.004594 |
| 8 1 6 2 | 1 4 1 1 | 17 10 | (-) 224 | 0.002729 |
| 5 1 7 2 | 2 1 1 1 | 19 7 | (-) 157 | -0.003063 |
| 5 1 7 2 | 2 4 1 1 | 19 10 | (-) 226 | -0.003497 |
| 3 6 1 5 | 2 1 3 2 | 6 15 | (-) 328 | -0.005285 |
| 4 6 2 5 | 1 1 1 2 | 7 15 | (-) 329 | 0.002710 |
| 1 6 3 5 | 1 1 1 2 | 8 15 | (+) 330 | 0.005194 |
| 1 6 3 5 | 2 1 1 2 | 9 15 | (+) 331 | -0.002842 |
| 1 6 3 5 | 2 1 1 2 | 9 15 | (-) 331 | 0.004594 |
| 1 6 3 5 | 5 1 1 2 | 12 15 | (+) 334 | 0.002857 |
| 1 6 3 5 | 5 1 1 2 | 12 15 | (-) 334 | -0.004951 |
| 8 6 6 5 | 1 1 1 2 | 17 15 | (-) 339 | 0.005427 |
| 5 6 7 5 | 1 1 1 2 | 18 15 | (-) 340 | 0.004784 |
| 5 6 7 5 | 3 1 1 2 | 20 15 | (-) 342 | 0.003887 |
| 5 6 7 5 | 6 1 1 2 | 23 15 | (-) 345 | -0.005788 |
| 3 5 1 6 | 2 2 3 1 | 6 18 | (-) 397 | -0.002879 |
| 3 5 1 6 | 1 3 2 1 | 3 19 | (+) 417 | 0.002957 |
| 3 5 1 6 | 1 3 2 1 | 3 19 | (-) 417 | 0.003010 |
| 3 5 1 6 | 1 3 3 1 | 5 19 | (+) 419 | -0.006075 |
| 3 5 1 6 | 2 4 3 1 | 6 20 | (-) 443 | 0.002747 |
| 1 5 3 6 | 2 2 1 1 | 9 18 | (-) 400 | 0.002729 |
| 1 5 3 6 | 2 4 1 1 | 9 20 | (-) 446 | -0.003497 |
| 1 5 3 6 | 5 4 1 1 | 12 20 | (-) 449 | 0.003063 |
| 7 5 5 6 | 1 1 2 1 | 15 17 | (-) 383 | 0.005788 |
| 7 5 5 6 | 1 2 2 1 | 15 18 | (-) 406 | -0.005427 |
| 7 5 5 6 | 1 3 2 1 | 15 19 | (-) 429 | -0.004784 |
| 7 5 5 6 | 1 5 2 1 | 15 21 | (-) 475 | 0.003887 |
| 8 5 6 6 | 1 5 1 1 | 17 21 | (-) 477 | 0.003618 |
| 5 5 7 6 | 3 2 1 1 | 20 18 | (-) 411 | 0.003618 |
| 5 5 7 6 | 3 4 1 1 | 20 20 | (-) 457 | -0.004045 |
| 5 5 7 6 | 2 5 1 1 | 19 21 | (+) 479 | -0.003810 |
| 5 5 7 6 | 2 5 1 1 | 19 21 | (-) 479 | -0.004045 |
| 3 1 2 1 | 2 4 1 3 | 5 14 | (+) 703 | -0.005040 |
| 2 1 3 1 | 2 1 1 3 | 7 11 | (+) 666 | -0.005082 |
| 8 1 5 1 | 1 1 2 3 | 9 11 | (+) 668 | 0.002725 |
| 4 2 1 2 | 1 2 1 1 | 1 17 | (+) 738 | -0.005082 |
| 6 2 7 2 | 1 1 1 1 | 12 16 | (+) 736 | 0.002725 |
| 8 3 5 3 | 1 2 1 1 | 8 19 | (+) 771 | -0.005040 |
| 4 5 1 5 | 1 1 1 2 | 1 26 | (+) 855 | -0.002732 |
| 4 5 1 5 | 1 1 1 2 | 1 26 | (-) 855 | 0.004348 |
| 4 5 1 5 | 1 1 2 2 | 2 26 | (+) 856 | -0.003033 |
| 4 5 1 5 | 1 1 2 2 | 2 26 | (-) 856 | 0.006338 |
| 4 5 1 5 | 1 1 3 2 | 3 26 | (-) 857 | 0.002802 |
| 4 5 1 5 | 1 2 3 2 | 3 27 | (-) 870 | 0.007383 |
| 4 5 1 5 | 1 6 3 2 | 3 31 | (-) 922 | -0.003083 |
| 3 5 2 5 | 1 2 1 2 | 4 27 | (+) 871 | 0.003640 |
| 3 5 2 5 | 2 2 1 2 | 5 27 | (-) 872 | -0.002939 |
| 2 5 3 5 | 1 1 1 2 | 6 26 | (-) 860 | 0.007864 |
| 2 5 3 5 | 2 1 1 2 | 7 26 | (+) 861 | -0.006167 |
| 2 5 3 5 | 1 2 1 2 | 6 27 | (-) 873 | 0.003832 |
| 2 5 3 5 | 1 6 1 2 | 6 31 | (+) 925 | -0.002732 |
| 2 5 3 5 | 1 6 1 2 | 6 31 | (-) 925 | 0.004348 |
| 2 5 3 5 | 2 6 1 2 | 7 31 | (+) 926 | -0.003033 |
| 2 5 3 5 | 2 6 1 2 | 7 31 | (-) 926 | 0.006338 |
| 8 5 5 5 | 1 1 1 2 | 8 26 | (+) 862 | -0.008625 |
| 8 5 5 5 | 1 1 1 2 | 8 26 | (-) 862 | 0.005311 |
| 8 5 5 5 | 1 2 2 2 | 9 27 | (-) 876 | -0.012307 |
| 8 5 5 5 | 1 6 1 2 | 8 31 | (-) 927 | -0.002802 |
| 7 5 6 5 | 2 6 1 1 | 11 25 | (-) 852 | 0.003083 |
| 7 5 6 5 | 2 2 1 2 | 11 27 | (-) 878 | -0.007270 |
| 7 5 6 5 | 2 6 1 2 | 11 31 | (+) 930 | -0.008625 |
| 7 5 6 5 | 2 6 1 2 | 11 31 | (-) 930 | 0.005311 |
| 6 5 7 5 | 2 6 1 2 | 13 31 | (-) 932 | 0.007864 |
| 4 6 1 6 | 1 1 1 1 | 1 32 | (+) 933 | -0.006167 |
| 4 6 1 6 | 1 2 1 1 | 1 33 | (-) 946 | -0.007270 |
| 4 6 1 6 | 1 2 3 1 | 3 33 | (-) 948 | -0.012307 |
| 8 6 5 6 | 1 1 1 1 | 8 32 | (-) 940 | 0.007383 |
| 8 6 5 6 | 1 1 2 1 | 9 32 | (+) 941 | 0.003640 |
| 7 6 6 6 | 1 1 1 1 | 10 32 | (-) 942 | -0.002939 |
| 7 6 6 6 | 2 1 1 1 | 11 32 | (-) 943 | -0.003832 |
| 3 6 5 1 | 2 1 2 3 | 17 5 | (-) 1093 | -0.003837 |
| 1 6 7 1 | 5 1 1 2 | 23 3 | (-) 1053 | -0.003183 |
| 1 6 7 1 | 5 1 1 3 | 23 5 | (-) 1099 | -0.003809 |
| 7 2 1 5 | 1 2 3 2 | 5 17 | (-) 1357 | 0.003837 |
| 1 2 7 5 | 1 2 1 2 | 19 17 | (-) 1371 | 0.002761 |
| 7 1 1 6 | 1 1 2 1 | 3 18 | (-) 1378 | 0.003183 |
| 7 1 1 6 | 1 1 3 1 | 5 18 | (-) 1380 | 0.003809 |
| 3 1 5 6 | 2 3 2 1 | 17 20 | (-) 1438 | -0.002761 |
| 1 1 7 6 | 2 3 1 1 | 20 20 | (-) 1441 | 0.004099 |
| 1 1 7 6 | 1 4 1 1 | 19 21 | (+) 1463 | 0.003391 |
| 1 1 7 6 | 1 4 1 1 | 19 21 | (-) 1463 | 0.004099 |
| 8 5 1 1 | 1 6 1 2 | 1 12 | (-) 1657 | -0.005601 |
| 8 5 1 1 | 1 5 1 3 | 1 17 | (-) 1722 | 0.006578 |
| 7 5 2 1 | 2 4 1 2 | 5 10 | (+) 1635 | 0.008321 |
| 7 5 2 1 | 2 4 1 2 | 5 10 | (-) 1635 | -0.008225 |
| 7 5 2 1 | 2 3 1 3 | 5 15 | (-) 1700 | 0.004043 |
| 7 5 2 1 | 1 4 1 3 | 4 16 | (-) 1712 | -0.004619 |
| 7 5 2 1 | 2 5 1 3 | 5 17 | (-) 1726 | 0.006436 |
| 6 5 3 1 | 2 5 1 2 | 7 11 | (-) 1650 | 0.006578 |
| 6 5 3 1 | 1 3 1 3 | 6 15 | (+) 1701 | -0.003300 |
| 6 5 3 1 | 1 3 1 3 | 6 15 | (-) 1701 | 0.005448 |
| 6 5 3 1 | 2 3 1 3 | 7 15 | (-) 1702 | -0.003963 |
| 6 5 3 1 | 1 4 1 3 | 6 16 | (-) 1714 | -0.007067 |
| 6 5 3 1 | 1 5 1 3 | 6 17 | (-) 1727 | -0.005601 |
| 6 5 3 1 | 2 5 1 3 | 7 17 | (-) 1728 | 0.009164 |
| 4 5 5 1 | 1 5 1 3 | 8 17 | (-) 1729 | -0.007186 |
| 3 5 6 1 | 2 3 1 2 | 11 9 | (-) 1628 | 0.004043 |
| 3 5 6 1 | 1 4 1 2 | 10 10 | (-) 1640 | -0.007067 |
| 3 5 6 1 | 2 5 1 2 | 11 11 | (-) 1654 | 0.009164 |
| 2 5 7 1 | 1 3 1 2 | 12 9 | (+) 1629 | -0.003300 |
| 2 5 7 1 | 1 3 1 2 | 12 9 | (-) 1629 | 0.005448 |
| 2 5 7 1 | 2 3 1 2 | 13 9 | (-) 1630 | -0.003963 |
| 2 5 7 1 | 1 4 1 2 | 12 10 | (-) 1642 | -0.004619 |
| 2 5 7 1 | 1 5 1 2 | 12 11 | (-) 1655 | -0.007186 |
| 2 5 7 1 | 2 5 1 2 | 13 11 | (-) 1656 | 0.006436 |
| 2 5 7 1 | 1 3 1 3 | 12 15 | (+) 1707 | 0.008321 |
| 2 5 7 1 | 1 3 1 3 | 12 15 | (-) 1707 | -0.008225 |
| 8 1 1 5 | 1 1 2 2 | 2 28 | (+) 1866 | -0.003760 |
| 8 1 1 5 | 1 5 1 2 | 1 32 | (-) 1917 | 0.003941 |
| 7 1 2 5 | 2 5 1 1 | 5 27 | (-) 1856 | -0.003315 |
| 6 1 3 5 | 2 4 1 1 | 7 26 | (-) 1845 | 0.003941 |
| 6 1 3 5 | 2 5 1 1 | 7 27 | (-) 1858 | -0.005228 |
| 6 1 3 5 | 2 1 1 2 | 7 28 | (-) 1871 | -0.003701 |
| 6 1 3 5 | 1 5 1 2 | 6 32 | (-) 1922 | -0.003506 |
| 6 1 3 5 | 2 5 1 2 | 7 32 | (-) 1923 | -0.005988 |
| 4 1 5 5 | 1 1 1 2 | 8 28 | (-) 1872 | 0.003617 |
| 4 1 5 5 | 1 1 2 2 | 9 28 | (+) 1873 | 0.003532 |
| 4 1 5 5 | 1 1 2 2 | 9 28 | (-) 1873 | -0.005231 |
| 2 1 7 5 | 1 4 1 1 | 12 26 | (-) 1850 | -0.003506 |
| 2 1 7 5 | 2 4 1 1 | 13 26 | (-) 1851 | -0.005988 |
| 2 1 7 5 | 1 5 1 2 | 12 32 | (-) 1928 | -0.005228 |
| 8 2 1 6 | 1 1 1 1 | 1 33 | (-) 1930 | -0.003315 |
| 8 2 1 6 | 1 2 1 1 | 1 34 | (-) 1943 | -0.005231 |
| 8 2 1 6 | 1 2 3 1 | 3 34 | (-) 1945 | -0.003701 |
| 4 2 5 6 | 1 1 2 1 | 9 33 | (+) 1938 | -0.003760 |
| 2 2 7 6 | 2 1 1 1 | 13 33 | (-) 1942 | 0.003617 |
| 3 3 6 7 | 1 2 1 1 | 10 36 | (+) 1978 | -0.003532 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9839
Printed all single excitations greater than 0.199544
Printed all double excitations greater than 0.002699
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 36.6748 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4381 %
Double Excitation Contribution (+/-): 0.1265 % / 0.4354 %
||T1||/||T2|| : 13.3028
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 | | -0.699068 |
| 7 6 | 1 1 | 10 | | 0.699068 |
+-----------------------------------------------------------------------------+
| 8 5 5 5 | 1 2 2 2 | 9 27 | (-) 876 | -0.015968 |
| 4 6 1 6 | 1 2 3 1 | 3 33 | (-) 948 | 0.015968 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9889
Printed all single excitations greater than 0.199437
Printed all double excitations greater than 0.014992
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.307455
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.307438 35.577204
Converged root to diff. 0.000016 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -196.582715668527584
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 35.5772 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5447 %
Double Excitation Contribution (+/-): 0.1111 % / 0.3442 %
||T1||/||T2|| : 14.7868
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 | | 0.694445 |
| 7 6 | 1 1 | 10 | | 0.694445 |
+-----------------------------------------------------------------------------+
| 7 2 5 1 | 1 2 2 3 | 15 6 | (-) 130 | 0.005285 |
| 8 2 6 1 | 1 2 1 3 | 17 6 | (-) 132 | 0.002879 |
| 5 2 7 1 | 1 1 1 2 | 18 3 | (+) 64 | 0.002957 |
| 5 2 7 1 | 1 1 1 2 | 18 3 | (-) 64 | -0.003010 |
| 5 2 7 1 | 1 1 1 3 | 18 5 | (+) 110 | -0.006075 |
| 5 2 7 1 | 2 2 1 3 | 19 6 | (-) 134 | -0.002747 |
| 7 1 5 2 | 1 1 2 1 | 15 7 | (+) 153 | 0.002857 |
| 7 1 5 2 | 1 1 2 1 | 15 7 | (-) 153 | 0.004951 |
| 7 1 5 2 | 1 2 2 1 | 15 8 | (-) 176 | -0.002710 |
| 7 1 5 2 | 1 3 2 1 | 15 9 | (+) 199 | 0.005194 |
| 7 1 5 2 | 1 4 2 1 | 15 10 | (+) 222 | 0.002842 |
| 7 1 5 2 | 1 4 2 1 | 15 10 | (-) 222 | 0.004594 |
| 8 1 6 2 | 1 4 1 1 | 17 10 | (-) 224 | 0.002729 |
| 5 1 7 2 | 2 1 1 1 | 19 7 | (-) 157 | -0.003063 |
| 5 1 7 2 | 2 4 1 1 | 19 10 | (-) 226 | -0.003497 |
| 3 6 1 5 | 2 1 3 2 | 6 15 | (-) 328 | -0.005285 |
| 4 6 2 5 | 1 1 1 2 | 7 15 | (-) 329 | 0.002710 |
| 1 6 3 5 | 1 1 1 2 | 8 15 | (+) 330 | 0.005194 |
| 1 6 3 5 | 2 1 1 2 | 9 15 | (+) 331 | -0.002842 |
| 1 6 3 5 | 2 1 1 2 | 9 15 | (-) 331 | 0.004594 |
| 1 6 3 5 | 5 1 1 2 | 12 15 | (+) 334 | 0.002857 |
| 1 6 3 5 | 5 1 1 2 | 12 15 | (-) 334 | -0.004951 |
| 8 6 6 5 | 1 1 1 2 | 17 15 | (-) 339 | 0.005427 |
| 5 6 7 5 | 1 1 1 2 | 18 15 | (-) 340 | 0.004784 |
| 5 6 7 5 | 3 1 1 2 | 20 15 | (-) 342 | 0.003887 |
| 5 6 7 5 | 6 1 1 2 | 23 15 | (-) 345 | -0.005788 |
| 3 5 1 6 | 2 2 3 1 | 6 18 | (-) 397 | -0.002879 |
| 3 5 1 6 | 1 3 2 1 | 3 19 | (+) 417 | 0.002957 |
| 3 5 1 6 | 1 3 2 1 | 3 19 | (-) 417 | 0.003010 |
| 3 5 1 6 | 1 3 3 1 | 5 19 | (+) 419 | -0.006075 |
| 3 5 1 6 | 2 4 3 1 | 6 20 | (-) 443 | 0.002747 |
| 1 5 3 6 | 2 2 1 1 | 9 18 | (-) 400 | 0.002729 |
| 1 5 3 6 | 2 4 1 1 | 9 20 | (-) 446 | -0.003497 |
| 1 5 3 6 | 5 4 1 1 | 12 20 | (-) 449 | 0.003063 |
| 7 5 5 6 | 1 1 2 1 | 15 17 | (-) 383 | 0.005788 |
| 7 5 5 6 | 1 2 2 1 | 15 18 | (-) 406 | -0.005427 |
| 7 5 5 6 | 1 3 2 1 | 15 19 | (-) 429 | -0.004784 |
| 7 5 5 6 | 1 5 2 1 | 15 21 | (-) 475 | 0.003887 |
| 8 5 6 6 | 1 5 1 1 | 17 21 | (-) 477 | 0.003618 |
| 5 5 7 6 | 3 2 1 1 | 20 18 | (-) 411 | 0.003618 |
| 5 5 7 6 | 3 4 1 1 | 20 20 | (-) 457 | -0.004045 |
| 5 5 7 6 | 2 5 1 1 | 19 21 | (+) 479 | -0.003810 |
| 5 5 7 6 | 2 5 1 1 | 19 21 | (-) 479 | -0.004045 |
| 3 1 2 1 | 2 4 1 3 | 5 14 | (+) 703 | -0.005040 |
| 2 1 3 1 | 2 1 1 3 | 7 11 | (+) 666 | -0.005082 |
| 8 1 5 1 | 1 1 2 3 | 9 11 | (+) 668 | 0.002725 |
| 4 2 1 2 | 1 2 1 1 | 1 17 | (+) 738 | -0.005082 |
| 6 2 7 2 | 1 1 1 1 | 12 16 | (+) 736 | 0.002725 |
| 8 3 5 3 | 1 2 1 1 | 8 19 | (+) 771 | -0.005040 |
| 4 5 1 5 | 1 1 1 2 | 1 26 | (+) 855 | -0.002732 |
| 4 5 1 5 | 1 1 1 2 | 1 26 | (-) 855 | 0.004348 |
| 4 5 1 5 | 1 1 2 2 | 2 26 | (+) 856 | -0.003033 |
| 4 5 1 5 | 1 1 2 2 | 2 26 | (-) 856 | 0.006338 |
| 4 5 1 5 | 1 1 3 2 | 3 26 | (-) 857 | 0.002802 |
| 4 5 1 5 | 1 2 3 2 | 3 27 | (-) 870 | 0.007383 |
| 4 5 1 5 | 1 6 3 2 | 3 31 | (-) 922 | -0.003083 |
| 3 5 2 5 | 1 2 1 2 | 4 27 | (+) 871 | 0.003640 |
| 3 5 2 5 | 2 2 1 2 | 5 27 | (-) 872 | -0.002939 |
| 2 5 3 5 | 1 1 1 2 | 6 26 | (-) 860 | 0.007864 |
| 2 5 3 5 | 2 1 1 2 | 7 26 | (+) 861 | -0.006167 |
| 2 5 3 5 | 1 2 1 2 | 6 27 | (-) 873 | 0.003832 |
| 2 5 3 5 | 1 6 1 2 | 6 31 | (+) 925 | -0.002732 |
| 2 5 3 5 | 1 6 1 2 | 6 31 | (-) 925 | 0.004348 |
| 2 5 3 5 | 2 6 1 2 | 7 31 | (+) 926 | -0.003033 |
| 2 5 3 5 | 2 6 1 2 | 7 31 | (-) 926 | 0.006338 |
| 8 5 5 5 | 1 1 1 2 | 8 26 | (+) 862 | -0.008625 |
| 8 5 5 5 | 1 1 1 2 | 8 26 | (-) 862 | 0.005311 |
| 8 5 5 5 | 1 2 2 2 | 9 27 | (-) 876 | -0.012307 |
| 8 5 5 5 | 1 6 1 2 | 8 31 | (-) 927 | -0.002802 |
| 7 5 6 5 | 2 6 1 1 | 11 25 | (-) 852 | 0.003083 |
| 7 5 6 5 | 2 2 1 2 | 11 27 | (-) 878 | -0.007270 |
| 7 5 6 5 | 2 6 1 2 | 11 31 | (+) 930 | -0.008625 |
| 7 5 6 5 | 2 6 1 2 | 11 31 | (-) 930 | 0.005311 |
| 6 5 7 5 | 2 6 1 2 | 13 31 | (-) 932 | 0.007864 |
| 4 6 1 6 | 1 1 1 1 | 1 32 | (+) 933 | -0.006167 |
| 4 6 1 6 | 1 2 1 1 | 1 33 | (-) 946 | -0.007270 |
| 4 6 1 6 | 1 2 3 1 | 3 33 | (-) 948 | -0.012307 |
| 8 6 5 6 | 1 1 1 1 | 8 32 | (-) 940 | 0.007383 |
| 8 6 5 6 | 1 1 2 1 | 9 32 | (+) 941 | 0.003640 |
| 7 6 6 6 | 1 1 1 1 | 10 32 | (-) 942 | -0.002939 |
| 7 6 6 6 | 2 1 1 1 | 11 32 | (-) 943 | -0.003832 |
| 3 6 5 1 | 2 1 2 3 | 17 5 | (-) 1093 | -0.003837 |
| 1 6 7 1 | 5 1 1 2 | 23 3 | (-) 1053 | -0.003183 |
| 1 6 7 1 | 5 1 1 3 | 23 5 | (-) 1099 | -0.003809 |
| 7 2 1 5 | 1 2 3 2 | 5 17 | (-) 1357 | 0.003837 |
| 1 2 7 5 | 1 2 1 2 | 19 17 | (-) 1371 | 0.002761 |
| 7 1 1 6 | 1 1 2 1 | 3 18 | (-) 1378 | 0.003183 |
| 7 1 1 6 | 1 1 3 1 | 5 18 | (-) 1380 | 0.003809 |
| 3 1 5 6 | 2 3 2 1 | 17 20 | (-) 1438 | -0.002761 |
| 1 1 7 6 | 2 3 1 1 | 20 20 | (-) 1441 | 0.004099 |
| 1 1 7 6 | 1 4 1 1 | 19 21 | (+) 1463 | 0.003391 |
| 1 1 7 6 | 1 4 1 1 | 19 21 | (-) 1463 | 0.004099 |
| 8 5 1 1 | 1 6 1 2 | 1 12 | (-) 1657 | -0.005601 |
| 8 5 1 1 | 1 5 1 3 | 1 17 | (-) 1722 | 0.006578 |
| 7 5 2 1 | 2 4 1 2 | 5 10 | (+) 1635 | 0.008321 |
| 7 5 2 1 | 2 4 1 2 | 5 10 | (-) 1635 | -0.008225 |
| 7 5 2 1 | 2 3 1 3 | 5 15 | (-) 1700 | 0.004043 |
| 7 5 2 1 | 1 4 1 3 | 4 16 | (-) 1712 | -0.004619 |
| 7 5 2 1 | 2 5 1 3 | 5 17 | (-) 1726 | 0.006436 |
| 6 5 3 1 | 2 5 1 2 | 7 11 | (-) 1650 | 0.006578 |
| 6 5 3 1 | 1 3 1 3 | 6 15 | (+) 1701 | -0.003300 |
| 6 5 3 1 | 1 3 1 3 | 6 15 | (-) 1701 | 0.005448 |
| 6 5 3 1 | 2 3 1 3 | 7 15 | (-) 1702 | -0.003963 |
| 6 5 3 1 | 1 4 1 3 | 6 16 | (-) 1714 | -0.007067 |
| 6 5 3 1 | 1 5 1 3 | 6 17 | (-) 1727 | -0.005601 |
| 6 5 3 1 | 2 5 1 3 | 7 17 | (-) 1728 | 0.009164 |
| 4 5 5 1 | 1 5 1 3 | 8 17 | (-) 1729 | -0.007186 |
| 3 5 6 1 | 2 3 1 2 | 11 9 | (-) 1628 | 0.004043 |
| 3 5 6 1 | 1 4 1 2 | 10 10 | (-) 1640 | -0.007067 |
| 3 5 6 1 | 2 5 1 2 | 11 11 | (-) 1654 | 0.009164 |
| 2 5 7 1 | 1 3 1 2 | 12 9 | (+) 1629 | -0.003300 |
| 2 5 7 1 | 1 3 1 2 | 12 9 | (-) 1629 | 0.005448 |
| 2 5 7 1 | 2 3 1 2 | 13 9 | (-) 1630 | -0.003963 |
| 2 5 7 1 | 1 4 1 2 | 12 10 | (-) 1642 | -0.004619 |
| 2 5 7 1 | 1 5 1 2 | 12 11 | (-) 1655 | -0.007186 |
| 2 5 7 1 | 2 5 1 2 | 13 11 | (-) 1656 | 0.006436 |
| 2 5 7 1 | 1 3 1 3 | 12 15 | (+) 1707 | 0.008321 |
| 2 5 7 1 | 1 3 1 3 | 12 15 | (-) 1707 | -0.008225 |
| 8 1 1 5 | 1 1 2 2 | 2 28 | (+) 1866 | -0.003760 |
| 8 1 1 5 | 1 5 1 2 | 1 32 | (-) 1917 | 0.003941 |
| 7 1 2 5 | 2 5 1 1 | 5 27 | (-) 1856 | -0.003315 |
| 6 1 3 5 | 2 4 1 1 | 7 26 | (-) 1845 | 0.003941 |
| 6 1 3 5 | 2 5 1 1 | 7 27 | (-) 1858 | -0.005228 |
| 6 1 3 5 | 2 1 1 2 | 7 28 | (-) 1871 | -0.003701 |
| 6 1 3 5 | 1 5 1 2 | 6 32 | (-) 1922 | -0.003506 |
| 6 1 3 5 | 2 5 1 2 | 7 32 | (-) 1923 | -0.005988 |
| 4 1 5 5 | 1 1 1 2 | 8 28 | (-) 1872 | 0.003617 |
| 4 1 5 5 | 1 1 2 2 | 9 28 | (+) 1873 | 0.003532 |
| 4 1 5 5 | 1 1 2 2 | 9 28 | (-) 1873 | -0.005231 |
| 2 1 7 5 | 1 4 1 1 | 12 26 | (-) 1850 | -0.003506 |
| 2 1 7 5 | 2 4 1 1 | 13 26 | (-) 1851 | -0.005988 |
| 2 1 7 5 | 1 5 1 2 | 12 32 | (-) 1928 | -0.005228 |
| 8 2 1 6 | 1 1 1 1 | 1 33 | (-) 1930 | -0.003315 |
| 8 2 1 6 | 1 2 1 1 | 1 34 | (-) 1943 | -0.005231 |
| 8 2 1 6 | 1 2 3 1 | 3 34 | (-) 1945 | -0.003701 |
| 4 2 5 6 | 1 1 2 1 | 9 33 | (+) 1938 | -0.003760 |
| 2 2 7 6 | 2 1 1 1 | 13 33 | (-) 1942 | 0.003617 |
| 3 3 6 7 | 1 2 1 1 | 10 36 | (+) 1978 | -0.003532 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9839
Printed all single excitations greater than 0.199544
Printed all double excitations greater than 0.002699
*******************************************************************************
--------------------------
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= 1.413292
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.0599169417 28.8418071307
2 1.1498783302 31.2897810379
3 1.4196801944 38.6314632264
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -196.830236953416261
@@ 5 2 -196.740275564891135
@@ 5 3 -196.470473700647574
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 28.8418 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2812 %
Double Excitation Contribution : 1.7188 %
||T1||/||T2|| : 7.5618
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 | | 0.699905 |
| 3 7 | 1 1 | 35 | | -0.699905 |
+-----------------------------------------------------------------------------+
| 6 6 2 6 | 2 1 1 1 | 20 32 | 1136 | -0.038951 |
| 6 7 2 7 | 2 1 1 1 | 20 34 | 1208 | 0.038951 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9913
Printed all single excitations greater than 0.198274
Printed all double excitations greater than 0.026220
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 31.2898 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0986 %
Double Excitation Contribution : 1.9014 %
||T1||/||T2|| : 7.1828
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 | | 0.693310 |
| 3 7 | 1 1 | 35 | | 0.693310 |
+-----------------------------------------------------------------------------+
| 6 6 2 6 | 2 1 1 1 | 20 32 | 1136 | -0.039429 |
| 6 7 2 7 | 2 1 1 1 | 20 34 | 1208 | -0.039429 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9821
Printed all single excitations greater than 0.198089
Printed all double excitations greater than 0.027578
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 38.6315 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9860 %
Double Excitation Contribution : 3.0140 %
||T1||/||T2|| : 5.6726
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 | | 0.972828 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 4 3 3 | 13 14 | 481 | 0.058203 |
| 6 1 2 1 | 2 3 1 3 | 20 13 | 452 | 0.047237 |
| 7 1 3 1 | 2 3 1 3 | 22 13 | 454 | 0.047237 |
| 3 1 7 1 | 1 2 1 3 | 35 12 | 431 | -0.044859 |
| 3 1 7 1 | 2 2 1 3 | 36 12 | 432 | -0.052872 |
| 2 5 6 5 | 2 3 1 2 | 34 28 | 1006 | -0.034858 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9799
Printed all single excitations greater than 0.196963
Printed all double excitations greater than 0.034722
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= 1.419680
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.059919 28.841873
2 1.149880 31.289825
3 1.419693 38.631816
Converged root to diff. -0.000013 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 3 -196.470460737969546
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 28.8419 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2812 %
Double Excitation Contribution : 1.7188 %
||T1||/||T2|| : 7.5618
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 | | 0.699905 |
| 3 7 | 1 1 | 35 | | -0.699905 |
+-----------------------------------------------------------------------------+
| 6 6 2 6 | 2 1 1 1 | 20 32 | 1136 | -0.038951 |
| 6 7 2 7 | 2 1 1 1 | 20 34 | 1208 | 0.038951 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9913
Printed all single excitations greater than 0.198274
Printed all double excitations greater than 0.026220
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 31.2898 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0986 %
Double Excitation Contribution : 1.9014 %
||T1||/||T2|| : 7.1828
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 | | 0.693310 |
| 3 7 | 1 1 | 35 | | 0.693310 |
+-----------------------------------------------------------------------------+
| 6 6 2 6 | 2 1 1 1 | 20 32 | 1136 | -0.039429 |
| 6 7 2 7 | 2 1 1 1 | 20 34 | 1208 | -0.039429 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9821
Printed all single excitations greater than 0.198089
Printed all double excitations greater than 0.027578
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 38.6318 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9860 %
Double Excitation Contribution : 3.0140 %
||T1||/||T2|| : 5.6726
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 | | 0.972828 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 4 3 3 | 13 14 | 481 | 0.058203 |
| 6 1 2 1 | 2 3 1 3 | 20 13 | 452 | 0.047237 |
| 7 1 3 1 | 2 3 1 3 | 22 13 | 454 | 0.047237 |
| 3 1 7 1 | 1 2 1 3 | 35 12 | 431 | -0.044859 |
| 3 1 7 1 | 2 2 1 3 | 36 12 | 432 | -0.052872 |
| 2 5 6 5 | 2 3 1 2 | 34 28 | 1006 | -0.034858 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9799
Printed all single excitations greater than 0.196963
Printed all double excitations greater than 0.034722
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= 1.149880
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.059848 28.839942
2 1.149844 31.288851
Converged root to diff. 0.000036 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 2 -196.740309736656002
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 28.8399 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2865 %
Double Excitation Contribution : 1.7135 %
||T1||/||T2|| : 7.5737
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 | | 0.699926 |
| 3 7 | 1 1 | 35 | | -0.699926 |
+-----------------------------------------------------------------------------+
| 6 6 2 6 | 2 1 1 1 | 20 32 | 1136 | -0.038883 |
| 6 7 2 7 | 2 1 1 1 | 20 34 | 1208 | 0.038883 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9914
Printed all single excitations greater than 0.198279
Printed all double excitations greater than 0.026180
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 31.2889 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1044 %
Double Excitation Contribution : 1.8956 %
||T1||/||T2|| : 7.1941
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 | | 0.693323 |
| 3 7 | 1 1 | 35 | | 0.693323 |
+-----------------------------------------------------------------------------+
| 6 6 2 6 | 2 1 1 1 | 20 32 | 1136 | -0.039349 |
| 6 7 2 7 | 2 1 1 1 | 20 34 | 1208 | -0.039349 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9821
Printed all single excitations greater than 0.198095
Printed all double excitations greater than 0.027536
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.059848
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.059830 28.839430
Converged root to diff. 0.000019 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 1 -196.830324323499951
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 28.8394 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2881 %
Double Excitation Contribution : 1.7119 %
||T1||/||T2|| : 7.5772
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 | | 0.699933 |
| 3 7 | 1 1 | 35 | | -0.699933 |
+-----------------------------------------------------------------------------+
| 6 6 2 6 | 2 1 1 1 | 20 32 | 1136 | -0.038867 |
| 6 7 2 7 | 2 1 1 1 | 20 34 | 1208 | 0.038867 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9914
Printed all single excitations greater than 0.198281
Printed all double excitations greater than 0.026168
*******************************************************************************
--------------------------
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= 1.357677
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.9760671243 26.5601375353
2 1.0245265552 27.8787857267
3 1.3636745586 37.1074723505
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -196.914086770750572
@@ 5 2 -196.865627339900499
@@ 5 3 -196.526479336528780
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 26.5601 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5681 %
Double Excitation Contribution (+/-): 0.1214 % / 0.3106 %
||T1||/||T2|| : 15.1826
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 | | 0.697190 |
| 3 7 | 1 1 | 35 | | 0.697190 |
+-----------------------------------------------------------------------------+
| 3 6 7 6 | 2 1 1 1 | 36 32 | (-) 1152 | -0.016121 |
| 3 7 7 7 | 2 1 1 1 | 36 34 | (-) 1224 | -0.016121 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9862
Printed all single excitations greater than 0.199568
Printed all double excitations greater than 0.013145
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 27.8788 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4969 %
Double Excitation Contribution (+/-): 0.1248 % / 0.3783 %
||T1||/||T2|| : 14.0629
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 | | -0.702796 |
| 3 7 | 1 1 | 35 | | 0.702796 |
+-----------------------------------------------------------------------------+
| 3 6 7 6 | 2 1 1 1 | 36 32 | (-) 1152 | 0.016823 |
| 3 7 7 7 | 2 1 1 1 | 36 34 | (-) 1224 | -0.016823 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9942
Printed all single excitations greater than 0.199496
Printed all double excitations greater than 0.014186
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 37.1075 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1392 %
Double Excitation Contribution (+/-): 0.2650 % / 0.5957 %
||T1||/||T2|| : 10.7319
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 | | 0.970917 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 4 3 3 | 13 14 | (-) 481 | 0.020721 |
| 6 1 2 1 | 2 3 1 3 | 20 13 | (+) 452 | 0.021908 |
| 6 1 2 1 | 2 3 1 3 | 20 13 | (-) 452 | -0.023864 |
| 7 1 3 1 | 2 3 1 3 | 22 13 | (+) 454 | 0.021908 |
| 7 1 3 1 | 2 3 1 3 | 22 13 | (-) 454 | -0.023864 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9722
Printed all single excitations greater than 0.199137
Printed all double excitations greater than 0.018556
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= 1.363675
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.976071 26.560236
2 1.024530 27.878875
3 1.363688 37.107837
Converged root to diff. -0.000013 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 3 -196.526465951213169
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 26.5602 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5681 %
Double Excitation Contribution (+/-): 0.1214 % / 0.3106 %
||T1||/||T2|| : 15.1826
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 | | 0.697190 |
| 3 7 | 1 1 | 35 | | 0.697190 |
+-----------------------------------------------------------------------------+
| 3 6 7 6 | 2 1 1 1 | 36 32 | (-) 1152 | -0.016121 |
| 3 7 7 7 | 2 1 1 1 | 36 34 | (-) 1224 | -0.016121 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9862
Printed all single excitations greater than 0.199568
Printed all double excitations greater than 0.013145
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 27.8789 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4969 %
Double Excitation Contribution (+/-): 0.1248 % / 0.3783 %
||T1||/||T2|| : 14.0629
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 | | -0.702796 |
| 3 7 | 1 1 | 35 | | 0.702796 |
+-----------------------------------------------------------------------------+
| 3 6 7 6 | 2 1 1 1 | 36 32 | (-) 1152 | 0.016823 |
| 3 7 7 7 | 2 1 1 1 | 36 34 | (-) 1224 | -0.016823 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9942
Printed all single excitations greater than 0.199496
Printed all double excitations greater than 0.014186
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 37.1078 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1392 %
Double Excitation Contribution (+/-): 0.2650 % / 0.5957 %
||T1||/||T2|| : 10.7319
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 | | 0.970917 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 4 3 3 | 13 14 | (-) 481 | 0.020721 |
| 6 1 2 1 | 2 3 1 3 | 20 13 | (+) 452 | 0.021908 |
| 6 1 2 1 | 2 3 1 3 | 20 13 | (-) 452 | -0.023864 |
| 7 1 3 1 | 2 3 1 3 | 22 13 | (+) 454 | 0.021908 |
| 7 1 3 1 | 2 3 1 3 | 22 13 | (-) 454 | -0.023864 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9722
Printed all single excitations greater than 0.199137
Printed all double excitations greater than 0.018556
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= 1.024530
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.975949 26.556916
2 1.024436 27.876318
Converged root to diff. 0.000094 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 2 -196.865718026197982
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 26.5569 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5697 %
Double Excitation Contribution (+/-): 0.1210 % / 0.3093 %
||T1||/||T2|| : 15.2122
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 | | 0.697200 |
| 3 7 | 1 1 | 35 | | 0.697200 |
+-----------------------------------------------------------------------------+
| 3 6 7 6 | 2 1 1 1 | 36 32 | (-) 1152 | -0.016065 |
| 3 7 7 7 | 2 1 1 1 | 36 34 | (-) 1224 | -0.016065 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9863
Printed all single excitations greater than 0.199569
Printed all double excitations greater than 0.013119
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 27.8763 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4988 %
Double Excitation Contribution (+/-): 0.1243 % / 0.3769 %
||T1||/||T2|| : 14.0898
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 | | -0.702806 |
| 3 7 | 1 1 | 35 | | 0.702806 |
+-----------------------------------------------------------------------------+
| 3 6 7 6 | 2 1 1 1 | 36 32 | (-) 1152 | 0.016763 |
| 3 7 7 7 | 2 1 1 1 | 36 34 | (-) 1224 | -0.016763 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9942
Printed all single excitations greater than 0.199498
Printed all double excitations greater than 0.014159
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.975949
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.975924 26.556232
Converged root to diff. 0.000025 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 1 -196.914230291237544
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 26.5562 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5697 %
Double Excitation Contribution (+/-): 0.1210 % / 0.3093 %
||T1||/||T2|| : 15.2122
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 | | 0.697200 |
| 3 7 | 1 1 | 35 | | 0.697200 |
+-----------------------------------------------------------------------------+
| 3 6 7 6 | 2 1 1 1 | 36 32 | (-) 1152 | -0.016065 |
| 3 7 7 7 | 2 1 1 1 | 36 34 | (-) 1224 | -0.016065 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9863
Printed all single excitations greater than 0.199569
Printed all double excitations greater than 0.013119
*******************************************************************************
--------------------------
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= 1.572774
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.0289417468 27.9989292021
2 1.3307503951 36.2115602889
3 1.5774447155 42.9244542232
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -196.861212148285233
@@ 6 2 -196.559403499985507
@@ 6 3 -196.312709179603758
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 27.9989 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4952 %
Double Excitation Contribution : 2.5048 %
||T1||/||T2|| : 6.2388
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 | | 0.980686 |
+-----------------------------------------------------------------------------+
| 1 5 5 6 | 4 2 1 1 | 26 18 | 638 | -0.034038 |
| 1 5 5 6 | 1 5 1 1 | 23 21 | 743 | -0.037064 |
| 2 5 6 6 | 1 5 1 1 | 33 21 | 753 | -0.031949 |
| 6 5 1 5 | 2 3 3 2 | 6 28 | 1455 | 0.059653 |
| 5 5 2 5 | 2 3 1 2 | 8 28 | 1457 | 0.042517 |
| 8 5 3 5 | 1 2 1 2 | 13 27 | 1439 | -0.034533 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9858
Printed all single excitations greater than 0.197479
Printed all double excitations greater than 0.031653
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 36.2116 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6876 %
Double Excitation Contribution : 2.3124 %
||T1||/||T2|| : 6.4997
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 | | 0.975747 |
+-----------------------------------------------------------------------------+
| 1 1 5 2 | 2 3 2 1 | 29 9 | 317 | 0.030430 |
| 1 5 5 6 | 2 5 1 1 | 24 21 | 744 | -0.034303 |
| 1 5 6 5 | 1 4 1 2 | 18 29 | 1490 | 0.043995 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9778
Printed all single excitations greater than 0.197674
Printed all double excitations greater than 0.030413
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 42.9245 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6543 %
Double Excitation Contribution : 7.3457 %
||T1||/||T2|| : 3.5515
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 | | 0.949461 |
+-----------------------------------------------------------------------------+
| 2 5 6 6 | 1 5 1 1 | 33 21 | 753 | -0.153274 |
| 5 8 1 7 | 1 1 2 1 | 7 23 | 799 | -0.093289 |
| 6 1 1 1 | 2 1 3 3 | 6 11 | 1064 | -0.063040 |
| 5 1 2 1 | 6 1 1 3 | 12 11 | 1070 | 0.074390 |
| 2 1 5 1 | 1 1 1 3 | 14 11 | 1072 | 0.056252 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9728
Printed all single excitations greater than 0.192514
Printed all double excitations greater than 0.054206
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= 1.577445
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.028946 27.999053
2 1.330753 36.211630
3 1.577451 42.924618
Converged root to diff. -0.000006 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 3 -196.312703158477717
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 27.9991 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4952 %
Double Excitation Contribution : 2.5048 %
||T1||/||T2|| : 6.2388
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 | | 0.980686 |
+-----------------------------------------------------------------------------+
| 1 5 5 6 | 4 2 1 1 | 26 18 | 638 | -0.034038 |
| 1 5 5 6 | 1 5 1 1 | 23 21 | 743 | -0.037064 |
| 2 5 6 6 | 1 5 1 1 | 33 21 | 753 | -0.031949 |
| 6 5 1 5 | 2 3 3 2 | 6 28 | 1455 | 0.059653 |
| 5 5 2 5 | 2 3 1 2 | 8 28 | 1457 | 0.042517 |
| 8 5 3 5 | 1 2 1 2 | 13 27 | 1439 | -0.034533 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9858
Printed all single excitations greater than 0.197479
Printed all double excitations greater than 0.031653
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 36.2116 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6876 %
Double Excitation Contribution : 2.3124 %
||T1||/||T2|| : 6.4997
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 | | 0.975747 |
+-----------------------------------------------------------------------------+
| 1 1 5 2 | 2 3 2 1 | 29 9 | 317 | 0.030430 |
| 1 5 5 6 | 2 5 1 1 | 24 21 | 744 | -0.034303 |
| 1 5 6 5 | 1 4 1 2 | 18 29 | 1490 | 0.043995 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9778
Printed all single excitations greater than 0.197674
Printed all double excitations greater than 0.030413
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 42.9246 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6543 %
Double Excitation Contribution : 7.3457 %
||T1||/||T2|| : 3.5515
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 | | 0.949460 |
+-----------------------------------------------------------------------------+
| 2 5 6 6 | 1 5 1 1 | 33 21 | 753 | -0.153274 |
| 5 8 1 7 | 1 1 2 1 | 7 23 | 799 | -0.093289 |
| 6 1 1 1 | 2 1 3 3 | 6 11 | 1064 | -0.063040 |
| 5 1 2 1 | 6 1 1 3 | 12 11 | 1070 | 0.074390 |
| 2 1 5 1 | 1 1 1 3 | 14 11 | 1072 | 0.056252 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9728
Printed all single excitations greater than 0.192514
Printed all double excitations greater than 0.054206
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= 1.330753
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.028745 27.993575
2 1.330661 36.209118
Converged root to diff. 0.000092 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 2 -196.559493268327657
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 27.9936 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5079 %
Double Excitation Contribution : 2.4921 %
||T1||/||T2|| : 6.2551
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 | | 0.980754 |
+-----------------------------------------------------------------------------+
| 1 5 5 6 | 4 2 1 1 | 26 18 | 638 | -0.033916 |
| 1 5 5 6 | 1 5 1 1 | 23 21 | 743 | -0.036971 |
| 2 5 6 6 | 1 5 1 1 | 33 21 | 753 | -0.031698 |
| 6 5 1 5 | 2 3 3 2 | 6 28 | 1455 | 0.059500 |
| 5 5 2 5 | 2 3 1 2 | 8 28 | 1457 | 0.042367 |
| 8 5 3 5 | 1 2 1 2 | 13 27 | 1439 | -0.034458 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9859
Printed all single excitations greater than 0.197492
Printed all double excitations greater than 0.031573
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 36.2091 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6972 %
Double Excitation Contribution : 2.3028 %
||T1||/||T2|| : 6.5135
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 | | 0.975799 |
+-----------------------------------------------------------------------------+
| 1 1 5 2 | 2 3 2 1 | 29 9 | 317 | 0.030390 |
| 1 5 5 6 | 2 5 1 1 | 24 21 | 744 | -0.034232 |
| 1 5 6 5 | 1 4 1 2 | 18 29 | 1490 | 0.043871 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9779
Printed all single excitations greater than 0.197684
Printed all double excitations greater than 0.030350
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.028745
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.028531 27.987753
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.028531
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.028531 27.987749
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 1 -196.861623013643737
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 27.9877 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5219 %
Double Excitation Contribution : 2.4781 %
||T1||/||T2|| : 6.2733
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 | | 0.980830 |
+-----------------------------------------------------------------------------+
| 1 5 5 6 | 4 2 1 1 | 26 18 | 638 | -0.033782 |
| 1 5 5 6 | 1 5 1 1 | 23 21 | 743 | -0.036869 |
| 6 5 1 5 | 2 3 3 2 | 6 28 | 1455 | 0.059331 |
| 5 5 2 5 | 2 3 1 2 | 8 28 | 1457 | 0.042203 |
| 8 5 3 5 | 1 2 1 2 | 13 27 | 1439 | -0.034373 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9854
Printed all single excitations greater than 0.197506
Printed all double excitations greater than 0.031484
*******************************************************************************
--------------------------
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= 1.549094
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.0211429359 27.7867127612
2 1.2753127274 34.7030246140
3 1.5542390327 42.2929954722
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -196.869010959227126
@@ 6 2 -196.614841167664849
@@ 6 3 -196.335914862423948
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 27.7867 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3588 %
Double Excitation Contribution (+/-): 0.1356 % / 0.5056 %
||T1||/||T2|| : 12.4479
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 | | 0.990837 |
+-----------------------------------------------------------------------------+
| 6 5 1 5 | 2 3 3 2 | 6 28 | (-) 1455 | -0.025626 |
| 5 5 2 5 | 2 3 1 2 | 8 28 | (-) 1457 | -0.021825 |
| 8 5 3 5 | 1 2 1 2 | 13 27 | (-) 1439 | 0.018226 |
| 4 5 7 5 | 1 2 1 2 | 23 27 | (-) 1449 | 0.017028 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9917
Printed all single excitations greater than 0.199358
Printed all double excitations greater than 0.016015
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 34.7030 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3079 %
Double Excitation Contribution (+/-): 0.1838 % / 0.5083 %
||T1||/||T2|| : 11.9787
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 | | 0.968665 |
+-----------------------------------------------------------------------------+
| 1 5 6 5 | 1 4 1 2 | 18 29 | (-) 1490 | -0.020638 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9689
Printed all single excitations greater than 0.199307
Printed all double excitations greater than 0.016638
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 42.2930 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8986 %
Double Excitation Contribution (+/-): 0.3893 % / 1.7121 %
||T1||/||T2|| : 6.8254
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 | | 0.958509 |
+-----------------------------------------------------------------------------+
| 2 5 6 6 | 1 5 1 1 | 33 21 | (-) 753 | -0.071132 |
| 5 8 1 7 | 1 1 2 1 | 7 23 | (-) 799 | -0.048422 |
| 5 1 2 1 | 6 1 1 3 | 12 11 | (-) 1070 | -0.035891 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9630
Printed all single excitations greater than 0.197887
Printed all double excitations greater than 0.028993
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= 1.554239
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.021150 27.786898
2 1.275317 34.703141
3 1.554254 42.293396
Converged root to diff. -0.000015 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 3 -196.335900148362697
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 27.7869 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3588 %
Double Excitation Contribution (+/-): 0.1356 % / 0.5056 %
||T1||/||T2|| : 12.4479
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 | | 0.990837 |
+-----------------------------------------------------------------------------+
| 6 5 1 5 | 2 3 3 2 | 6 28 | (-) 1455 | -0.025626 |
| 5 5 2 5 | 2 3 1 2 | 8 28 | (-) 1457 | -0.021825 |
| 8 5 3 5 | 1 2 1 2 | 13 27 | (-) 1439 | 0.018226 |
| 4 5 7 5 | 1 2 1 2 | 23 27 | (-) 1449 | 0.017028 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9917
Printed all single excitations greater than 0.199358
Printed all double excitations greater than 0.016015
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 34.7031 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3079 %
Double Excitation Contribution (+/-): 0.1838 % / 0.5083 %
||T1||/||T2|| : 11.9787
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 | | 0.968665 |
+-----------------------------------------------------------------------------+
| 1 5 6 5 | 1 4 1 2 | 18 29 | (-) 1490 | -0.020638 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9689
Printed all single excitations greater than 0.199307
Printed all double excitations greater than 0.016638
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 42.2934 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8986 %
Double Excitation Contribution (+/-): 0.3893 % / 1.7121 %
||T1||/||T2|| : 6.8254
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 | | 0.958509 |
+-----------------------------------------------------------------------------+
| 2 5 6 6 | 1 5 1 1 | 33 21 | (-) 753 | -0.071132 |
| 5 8 1 7 | 1 1 2 1 | 7 23 | (-) 799 | -0.048422 |
| 5 1 2 1 | 6 1 1 3 | 12 11 | (-) 1070 | -0.035891 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9630
Printed all single excitations greater than 0.197887
Printed all double excitations greater than 0.028993
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= 1.275317
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.020904 27.780219
2 1.275203 34.700042
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= 1.275203
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.020904 27.780216
2 1.275203 34.700039
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 2 -196.614950874878247
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 27.7802 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3621 %
Double Excitation Contribution (+/-): 0.1350 % / 0.5029 %
||T1||/||T2|| : 12.4806
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 | | 0.990855 |
+-----------------------------------------------------------------------------+
| 6 5 1 5 | 2 3 3 2 | 6 28 | (-) 1455 | -0.025535 |
| 5 5 2 5 | 2 3 1 2 | 8 28 | (-) 1457 | -0.021744 |
| 8 5 3 5 | 1 2 1 2 | 13 27 | (-) 1439 | 0.018184 |
| 4 5 7 5 | 1 2 1 2 | 23 27 | (-) 1449 | 0.016955 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9917
Printed all single excitations greater than 0.199361
Printed all double excitations greater than 0.015974
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 34.7000 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3117 %
Double Excitation Contribution (+/-): 0.1829 % / 0.5054 %
||T1||/||T2|| : 12.0121
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 | | 0.968677 |
+-----------------------------------------------------------------------------+
| 1 5 6 5 | 1 4 1 2 | 18 29 | (-) 1490 | -0.020572 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9689
Printed all single excitations greater than 0.199311
Printed all double excitations greater than 0.016592
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.020904
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.020711 27.774967
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.020711
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.020711 27.774962
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 1 -196.869442809194823
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 27.7750 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3649 %
Double Excitation Contribution (+/-): 0.1345 % / 0.5006 %
||T1||/||T2|| : 12.5084
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 | | 0.990871 |
+-----------------------------------------------------------------------------+
| 6 5 1 5 | 2 3 3 2 | 6 28 | (-) 1455 | -0.025462 |
| 5 5 2 5 | 2 3 1 2 | 8 28 | (-) 1457 | -0.021680 |
| 8 5 3 5 | 1 2 1 2 | 13 27 | (-) 1439 | 0.018150 |
| 4 5 7 5 | 1 2 1 2 | 23 27 | (-) 1449 | 0.016894 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9917
Printed all single excitations greater than 0.199364
Printed all double excitations greater than 0.015938
*******************************************************************************
--------------------------
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= 1.572774
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.0289417468 27.9989292021
2 1.3307503951 36.2115602889
3 1.5774447155 42.9244542232
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -196.861212148285233
@@ 7 2 -196.559403499985507
@@ 7 3 -196.312709179603758
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 27.9989 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4952 %
Double Excitation Contribution : 2.5048 %
||T1||/||T2|| : 6.2388
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 | | 0.980686 |
+-----------------------------------------------------------------------------+
| 5 5 1 7 | 2 6 2 1 | 8 23 | 800 | -0.031949 |
| 1 5 5 7 | 5 1 1 1 | 27 18 | 639 | -0.034038 |
| 2 5 6 7 | 2 5 1 1 | 34 22 | 790 | -0.037064 |
| 7 5 1 5 | 2 4 2 2 | 4 29 | 1775 | -0.034533 |
| 4 5 6 5 | 1 4 1 2 | 18 29 | 1789 | 0.042517 |
| 1 5 7 5 | 2 4 1 2 | 20 29 | 1791 | 0.059653 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9858
Printed all single excitations greater than 0.197479
Printed all double excitations greater than 0.031653
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 36.2116 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6876 %
Double Excitation Contribution : 2.3124 %
||T1||/||T2|| : 6.4997
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 | | 0.975747 |
+-----------------------------------------------------------------------------+
| 1 1 5 3 | 3 2 2 1 | 30 9 | 318 | 0.030430 |
| 3 5 7 7 | 1 5 1 1 | 35 22 | 791 | -0.034303 |
| 5 5 3 5 | 2 6 1 2 | 9 31 | 1826 | 0.043995 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9778
Printed all single excitations greater than 0.197674
Printed all double excitations greater than 0.030413
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 42.9245 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6543 %
Double Excitation Contribution : 7.3457 %
||T1||/||T2|| : 3.5515
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 | | 0.949461 |
+-----------------------------------------------------------------------------+
| 5 5 1 7 | 2 6 2 1 | 8 23 | 800 | -0.153274 |
| 2 5 6 7 | 2 4 1 1 | 34 21 | 754 | -0.093289 |
| 7 1 1 1 | 1 3 1 3 | 1 13 | 1404 | 0.056252 |
| 7 1 1 1 | 1 3 2 3 | 3 13 | 1406 | 0.074390 |
| 4 1 6 1 | 1 2 1 3 | 18 12 | 1398 | -0.063040 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9728
Printed all single excitations greater than 0.192514
Printed all double excitations greater than 0.054206
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= 1.577445
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.028946 27.999053
2 1.330753 36.211630
3 1.577451 42.924618
Converged root to diff. -0.000006 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 3 -196.312703158477746
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 27.9991 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4952 %
Double Excitation Contribution : 2.5048 %
||T1||/||T2|| : 6.2388
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 | | 0.980686 |
+-----------------------------------------------------------------------------+
| 5 5 1 7 | 2 6 2 1 | 8 23 | 800 | -0.031949 |
| 1 5 5 7 | 5 1 1 1 | 27 18 | 639 | -0.034038 |
| 2 5 6 7 | 2 5 1 1 | 34 22 | 790 | -0.037064 |
| 7 5 1 5 | 2 4 2 2 | 4 29 | 1775 | -0.034533 |
| 4 5 6 5 | 1 4 1 2 | 18 29 | 1789 | 0.042517 |
| 1 5 7 5 | 2 4 1 2 | 20 29 | 1791 | 0.059653 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9858
Printed all single excitations greater than 0.197479
Printed all double excitations greater than 0.031653
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 36.2116 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6876 %
Double Excitation Contribution : 2.3124 %
||T1||/||T2|| : 6.4997
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 | | 0.975747 |
+-----------------------------------------------------------------------------+
| 1 1 5 3 | 3 2 2 1 | 30 9 | 318 | 0.030430 |
| 3 5 7 7 | 1 5 1 1 | 35 22 | 791 | -0.034303 |
| 5 5 3 5 | 2 6 1 2 | 9 31 | 1826 | 0.043995 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9778
Printed all single excitations greater than 0.197674
Printed all double excitations greater than 0.030413
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 42.9246 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6543 %
Double Excitation Contribution : 7.3457 %
||T1||/||T2|| : 3.5515
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 | | 0.949460 |
+-----------------------------------------------------------------------------+
| 5 5 1 7 | 2 6 2 1 | 8 23 | 800 | -0.153274 |
| 2 5 6 7 | 2 4 1 1 | 34 21 | 754 | -0.093289 |
| 7 1 1 1 | 1 3 1 3 | 1 13 | 1404 | 0.056252 |
| 7 1 1 1 | 1 3 2 3 | 3 13 | 1406 | 0.074390 |
| 4 1 6 1 | 1 2 1 3 | 18 12 | 1398 | -0.063040 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9728
Printed all single excitations greater than 0.192514
Printed all double excitations greater than 0.054206
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= 1.330753
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.028745 27.993575
2 1.330661 36.209118
Converged root to diff. 0.000092 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 2 -196.559493268327657
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 27.9936 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5079 %
Double Excitation Contribution : 2.4921 %
||T1||/||T2|| : 6.2551
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 | | 0.980754 |
+-----------------------------------------------------------------------------+
| 5 5 1 7 | 2 6 2 1 | 8 23 | 800 | -0.031698 |
| 1 5 5 7 | 5 1 1 1 | 27 18 | 639 | -0.033916 |
| 2 5 6 7 | 2 5 1 1 | 34 22 | 790 | -0.036971 |
| 7 5 1 5 | 2 4 2 2 | 4 29 | 1775 | -0.034458 |
| 4 5 6 5 | 1 4 1 2 | 18 29 | 1789 | 0.042367 |
| 1 5 7 5 | 2 4 1 2 | 20 29 | 1791 | 0.059500 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9859
Printed all single excitations greater than 0.197492
Printed all double excitations greater than 0.031573
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 36.2091 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6972 %
Double Excitation Contribution : 2.3028 %
||T1||/||T2|| : 6.5135
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 | | 0.975799 |
+-----------------------------------------------------------------------------+
| 1 1 5 3 | 3 2 2 1 | 30 9 | 318 | 0.030390 |
| 3 5 7 7 | 1 5 1 1 | 35 22 | 791 | -0.034232 |
| 5 5 3 5 | 2 6 1 2 | 9 31 | 1826 | 0.043871 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9779
Printed all single excitations greater than 0.197684
Printed all double excitations greater than 0.030350
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.028745
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.028531 27.987753
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.028531
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.028531 27.987749
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 1 -196.861623013643737
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 27.9877 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5219 %
Double Excitation Contribution : 2.4781 %
||T1||/||T2|| : 6.2733
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 | | 0.980830 |
+-----------------------------------------------------------------------------+
| 1 5 5 7 | 5 1 1 1 | 27 18 | 639 | -0.033782 |
| 2 5 6 7 | 2 5 1 1 | 34 22 | 790 | -0.036869 |
| 7 5 1 5 | 2 4 2 2 | 4 29 | 1775 | -0.034373 |
| 4 5 6 5 | 1 4 1 2 | 18 29 | 1789 | 0.042203 |
| 1 5 7 5 | 2 4 1 2 | 20 29 | 1791 | 0.059331 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9854
Printed all single excitations greater than 0.197506
Printed all double excitations greater than 0.031484
*******************************************************************************
--------------------------
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= 1.549094
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.0211429359 27.7867127612
2 1.2753127274 34.7030246140
3 1.5542390327 42.2929954722
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -196.869010959227126
@@ 7 2 -196.614841167664849
@@ 7 3 -196.335914862423977
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 27.7867 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3588 %
Double Excitation Contribution (+/-): 0.1356 % / 0.5056 %
||T1||/||T2|| : 12.4479
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 | | 0.990837 |
+-----------------------------------------------------------------------------+
| 7 5 1 5 | 2 4 2 2 | 4 29 | (-) 1775 | 0.018226 |
| 5 5 3 5 | 5 4 1 2 | 12 29 | (-) 1783 | 0.017028 |
| 4 5 6 5 | 1 4 1 2 | 18 29 | (-) 1789 | -0.021825 |
| 1 5 7 5 | 2 4 1 2 | 20 29 | (-) 1791 | -0.025626 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9917
Printed all single excitations greater than 0.199358
Printed all double excitations greater than 0.016015
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 34.7030 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3079 %
Double Excitation Contribution (+/-): 0.1838 % / 0.5083 %
||T1||/||T2|| : 11.9787
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 | | 0.968665 |
+-----------------------------------------------------------------------------+
| 5 5 3 5 | 2 6 1 2 | 9 31 | (-) 1826 | -0.020638 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9689
Printed all single excitations greater than 0.199307
Printed all double excitations greater than 0.016638
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 42.2930 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8986 %
Double Excitation Contribution (+/-): 0.3893 % / 1.7121 %
||T1||/||T2|| : 6.8254
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 | | 0.958509 |
+-----------------------------------------------------------------------------+
| 5 5 1 7 | 2 6 2 1 | 8 23 | (-) 800 | -0.071132 |
| 2 5 6 7 | 2 4 1 1 | 34 21 | (-) 754 | -0.048422 |
| 7 1 1 1 | 1 3 2 3 | 3 13 | (-) 1406 | -0.035891 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9630
Printed all single excitations greater than 0.197887
Printed all double excitations greater than 0.028993
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= 1.554239
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.021150 27.786898
2 1.275317 34.703141
3 1.554254 42.293396
Converged root to diff. -0.000015 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 3 -196.335900148362697
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 27.7869 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3588 %
Double Excitation Contribution (+/-): 0.1356 % / 0.5056 %
||T1||/||T2|| : 12.4479
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 | | 0.990837 |
+-----------------------------------------------------------------------------+
| 7 5 1 5 | 2 4 2 2 | 4 29 | (-) 1775 | 0.018226 |
| 5 5 3 5 | 5 4 1 2 | 12 29 | (-) 1783 | 0.017028 |
| 4 5 6 5 | 1 4 1 2 | 18 29 | (-) 1789 | -0.021825 |
| 1 5 7 5 | 2 4 1 2 | 20 29 | (-) 1791 | -0.025626 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9917
Printed all single excitations greater than 0.199358
Printed all double excitations greater than 0.016015
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 34.7031 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3079 %
Double Excitation Contribution (+/-): 0.1838 % / 0.5083 %
||T1||/||T2|| : 11.9787
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 | | 0.968665 |
+-----------------------------------------------------------------------------+
| 5 5 3 5 | 2 6 1 2 | 9 31 | (-) 1826 | -0.020638 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9689
Printed all single excitations greater than 0.199307
Printed all double excitations greater than 0.016638
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 42.2934 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8986 %
Double Excitation Contribution (+/-): 0.3893 % / 1.7121 %
||T1||/||T2|| : 6.8254
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 | | 0.958509 |
+-----------------------------------------------------------------------------+
| 5 5 1 7 | 2 6 2 1 | 8 23 | (-) 800 | -0.071132 |
| 2 5 6 7 | 2 4 1 1 | 34 21 | (-) 754 | -0.048422 |
| 7 1 1 1 | 1 3 2 3 | 3 13 | (-) 1406 | -0.035891 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9630
Printed all single excitations greater than 0.197887
Printed all double excitations greater than 0.028993
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= 1.275317
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.020904 27.780219
2 1.275203 34.700042
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= 1.275203
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.020904 27.780216
2 1.275203 34.700039
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 2 -196.614950874878247
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 27.7802 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3621 %
Double Excitation Contribution (+/-): 0.1350 % / 0.5029 %
||T1||/||T2|| : 12.4806
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 | | 0.990855 |
+-----------------------------------------------------------------------------+
| 7 5 1 5 | 2 4 2 2 | 4 29 | (-) 1775 | 0.018184 |
| 5 5 3 5 | 5 4 1 2 | 12 29 | (-) 1783 | 0.016955 |
| 4 5 6 5 | 1 4 1 2 | 18 29 | (-) 1789 | -0.021744 |
| 1 5 7 5 | 2 4 1 2 | 20 29 | (-) 1791 | -0.025535 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9917
Printed all single excitations greater than 0.199361
Printed all double excitations greater than 0.015974
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 34.7000 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3117 %
Double Excitation Contribution (+/-): 0.1829 % / 0.5054 %
||T1||/||T2|| : 12.0121
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 | | 0.968677 |
+-----------------------------------------------------------------------------+
| 5 5 3 5 | 2 6 1 2 | 9 31 | (-) 1826 | -0.020572 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9689
Printed all single excitations greater than 0.199311
Printed all double excitations greater than 0.016592
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.020904
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.020711 27.774967
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.020711
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.020711 27.774962
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 1 -196.869442809194823
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 27.7750 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3649 %
Double Excitation Contribution (+/-): 0.1345 % / 0.5006 %
||T1||/||T2|| : 12.5084
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 | | 0.990871 |
+-----------------------------------------------------------------------------+
| 7 5 1 5 | 2 4 2 2 | 4 29 | (-) 1775 | 0.018150 |
| 5 5 3 5 | 5 4 1 2 | 12 29 | (-) 1783 | 0.016894 |
| 4 5 6 5 | 1 4 1 2 | 18 29 | (-) 1789 | -0.021680 |
| 1 5 7 5 | 2 4 1 2 | 20 29 | (-) 1791 | -0.025462 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9917
Printed all single excitations greater than 0.199364
Printed all double excitations greater than 0.015938
*******************************************************************************
--------------------------
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= 2.026107
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.0592382981 28.8233403007
2 1.0601250346 28.8474696261
3 1.8266149432 49.7047210241
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -196.830915596951399
@@ 8 2 -196.830028860534782
@@ 8 3 -196.063538951860266
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 28.8233 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3288 %
Double Excitation Contribution : 1.6712 %
||T1||/||T2|| : 7.6705
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 | | -0.699778 |
| 3 6 | 1 1 | 10 | | 0.699778 |
+-----------------------------------------------------------------------------+
| 4 5 5 5 | 1 2 2 2 | 9 27 | 1873 | 0.027955 |
| 8 6 1 6 | 1 2 3 1 | 3 33 | 1945 | -0.027955 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9904
Printed all single excitations greater than 0.198322
Printed all double excitations greater than 0.025855
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 28.8475 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2666 %
Double Excitation Contribution : 1.7334 %
||T1||/||T2|| : 7.5292
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 | | 0.699848 |
| 3 6 | 1 1 | 10 | | 0.699848 |
+-----------------------------------------------------------------------------+
| 4 5 5 5 | 1 2 2 2 | 9 27 | 1873 | 0.028337 |
| 8 6 1 6 | 1 2 3 1 | 3 33 | 1945 | 0.028337 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9905
Printed all single excitations greater than 0.198259
Printed all double excitations greater than 0.026332
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 49.7047 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0769 %
Double Excitation Contribution : 99.9231 %
||T1||/||T2|| : 0.0277
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 | | -0.018558 |
| 3 6 | 1 1 | 10 | | 0.018558 |
| 6 3 | 1 1 | 6 | | 0.006165 |
| 7 2 | 1 1 | 4 | | -0.006165 |
+-----------------------------------------------------------------------------+
| 1 5 6 7 | 1 1 1 1 | 18 18 | 877 | 0.700876 |
| 3 5 5 6 | 2 3 2 1 | 17 19 | 1428 | -0.700876 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9916
Printed all single excitations greater than 0.005545
Printed all double excitations greater than 0.199923
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= 1.826615
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.059160 28.821219
2 1.060048 28.845367
3 1.836273 49.967517
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= 1.836273
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.059165 28.821347
2 1.060052 28.845491
3 1.835829 49.955461
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= 1.835829
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.059165 28.821341
2 1.060052 28.845485
3 1.835850 49.956014
Converged root to diff. -0.000020 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 3 -196.054304106145423
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 28.8213 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3333 %
Double Excitation Contribution : 1.6667 %
||T1||/||T2|| : 7.6810
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 | | -0.699797 |
| 3 6 | 1 1 | 10 | | 0.699796 |
+-----------------------------------------------------------------------------+
| 4 5 5 5 | 1 2 2 2 | 9 27 | 1873 | 0.027901 |
| 8 6 1 6 | 1 2 3 1 | 3 33 | 1945 | -0.027901 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9904
Printed all single excitations greater than 0.198326
Printed all double excitations greater than 0.025820
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 28.8455 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2718 %
Double Excitation Contribution : 1.7282 %
||T1||/||T2|| : 7.5407
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 | | 0.699868 |
| 3 6 | 1 1 | 10 | | 0.699868 |
+-----------------------------------------------------------------------------+
| 4 5 5 5 | 1 2 2 2 | 9 27 | 1873 | 0.028276 |
| 8 6 1 6 | 1 2 3 1 | 3 33 | 1945 | 0.028276 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9906
Printed all single excitations greater than 0.198264
Printed all double excitations greater than 0.026292
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 49.9560 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0771 %
Double Excitation Contribution : 99.9229 %
||T1||/||T2|| : 0.0278
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 | | -0.018492 |
| 3 6 | 1 1 | 10 | | 0.018492 |
| 6 3 | 1 1 | 6 | | 0.006433 |
| 7 2 | 1 1 | 4 | | -0.006433 |
+-----------------------------------------------------------------------------+
| 1 5 6 7 | 1 1 1 1 | 18 18 | 877 | 0.700667 |
| 3 5 5 6 | 2 3 2 1 | 17 19 | 1428 | -0.700667 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9913
Printed all single excitations greater than 0.005553
Printed all double excitations greater than 0.199923
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= 1.060052
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.058936 28.815128
2 1.059828 28.839381
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= 1.059828
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.058936 28.815125
2 1.059828 28.839379
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 2 -196.830326189428490
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 28.8151 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3478 %
Double Excitation Contribution : 1.6522 %
||T1||/||T2|| : 7.7153
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 | | -0.699855 |
| 3 6 | 1 1 | 10 | | 0.699855 |
+-----------------------------------------------------------------------------+
| 4 5 5 5 | 1 2 2 2 | 9 27 | 1873 | 0.027716 |
| 8 6 1 6 | 1 2 3 1 | 3 33 | 1945 | -0.027716 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9905
Printed all single excitations greater than 0.198341
Printed all double excitations greater than 0.025707
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 28.8394 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2883 %
Double Excitation Contribution : 1.7117 %
||T1||/||T2|| : 7.5776
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 | | 0.699933 |
| 3 6 | 1 1 | 10 | | 0.699933 |
+-----------------------------------------------------------------------------+
| 4 5 5 5 | 1 2 2 2 | 9 27 | 1873 | 0.028094 |
| 8 6 1 6 | 1 2 3 1 | 3 33 | 1945 | 0.028094 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9907
Printed all single excitations greater than 0.198281
Printed all double excitations greater than 0.026167
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.058936
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.058936 28.815117
Converged root to diff. 0.000000 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 1 -196.831217788701480
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 28.8151 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3478 %
Double Excitation Contribution : 1.6522 %
||T1||/||T2|| : 7.7153
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 | | -0.699855 |
| 3 6 | 1 1 | 10 | | 0.699855 |
+-----------------------------------------------------------------------------+
| 4 5 5 5 | 1 2 2 2 | 9 27 | 1873 | 0.027716 |
| 8 6 1 6 | 1 2 3 1 | 3 33 | 1945 | -0.027716 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9905
Printed all single excitations greater than 0.198341
Printed all double excitations greater than 0.025707
*******************************************************************************
--------------------------
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= 2.003273
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.0247603707 27.8851481698
2 1.0607268435 28.8638456797
3 1.7965265821 48.8859750693
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -196.865393524411502
@@ 8 2 -196.829427051619348
@@ 8 3 -196.093627312982733
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 27.8851 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4924 %
Double Excitation Contribution (+/-): 0.1260 % / 0.3816 %
||T1||/||T2|| : 14.0003
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 | | 0.702771 |
| 3 6 | 1 1 | 10 | | 0.702774 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 4 1 2 3 | 10 3 | (-) 82 | -0.004453 |
| 5 4 1 1 | 6 1 2 3 | 12 3 | (-) 84 | -0.004453 |
| 1 4 5 1 | 1 1 1 3 | 23 3 | (-) 95 | -0.006008 |
| 1 4 5 1 | 3 1 1 3 | 25 3 | (-) 97 | -0.006008 |
| 1 4 5 1 | 2 1 2 3 | 29 3 | (+) 101 | -0.003358 |
| 1 4 5 1 | 2 1 2 3 | 29 3 | (-) 101 | -0.004107 |
| 1 4 5 1 | 4 1 2 3 | 31 3 | (+) 103 | -0.003358 |
| 1 4 5 1 | 4 1 2 3 | 31 3 | (-) 103 | -0.004107 |
| 3 4 7 1 | 2 1 1 3 | 36 3 | (-) 108 | 0.004293 |
| 5 3 1 2 | 2 1 1 1 | 2 4 | (-) 110 | 0.004293 |
| 1 3 5 2 | 2 2 2 1 | 29 5 | (-) 173 | 0.008932 |
| 1 3 5 2 | 4 2 2 1 | 31 5 | (-) 175 | 0.008932 |
| 3 3 7 2 | 1 2 1 1 | 35 5 | (+) 179 | 0.005911 |
| 3 3 7 2 | 1 2 1 1 | 35 5 | (-) 179 | 0.005905 |
| 5 2 1 3 | 1 1 1 1 | 1 6 | (+) 181 | 0.005911 |
| 5 2 1 3 | 1 1 1 1 | 1 6 | (-) 181 | 0.005904 |
| 7 2 3 3 | 2 2 1 1 | 22 7 | (-) 238 | 0.008328 |
| 1 2 5 3 | 2 2 1 1 | 24 7 | (-) 240 | 0.006237 |
| 1 2 5 3 | 1 2 2 1 | 28 7 | (+) 244 | 0.003840 |
| 1 2 5 3 | 1 2 2 1 | 28 7 | (-) 244 | 0.003059 |
| 1 2 5 3 | 3 2 2 1 | 30 7 | (-) 246 | 0.004086 |
| 5 8 1 5 | 6 1 2 1 | 12 8 | (+) 264 | 0.004480 |
| 5 8 1 5 | 6 1 2 1 | 12 8 | (-) 264 | 0.006238 |
| 5 8 1 5 | 2 1 3 1 | 14 8 | (-) 266 | 0.008328 |
| 5 8 1 5 | 6 1 3 1 | 18 8 | (-) 270 | 0.004086 |
| 6 8 2 5 | 2 1 1 1 | 20 8 | (-) 272 | 0.003059 |
| 5 7 1 6 | 2 2 2 1 | 8 11 | (-) 368 | -0.006867 |
| 5 7 1 6 | 4 2 2 1 | 10 11 | (-) 370 | -0.006867 |
| 5 7 1 6 | 2 2 3 1 | 14 11 | (+) 374 | -0.003755 |
| 5 7 1 6 | 2 2 3 1 | 14 11 | (-) 374 | -0.002891 |
| 5 7 1 6 | 4 2 3 1 | 16 11 | (+) 376 | -0.003755 |
| 5 7 1 6 | 4 2 3 1 | 16 11 | (-) 376 | -0.002891 |
| 5 6 1 7 | 1 2 1 1 | 1 13 | (-) 433 | 0.007478 |
| 5 6 1 7 | 3 2 1 1 | 3 13 | (+) 435 | 0.005636 |
| 5 6 1 7 | 3 2 1 1 | 3 13 | (-) 435 | 0.006030 |
| 5 6 1 7 | 1 2 2 1 | 7 13 | (-) 439 | 0.004176 |
| 5 6 1 7 | 3 2 2 1 | 9 13 | (+) 441 | 0.004619 |
| 5 6 1 7 | 3 2 2 1 | 9 13 | (-) 441 | 0.005287 |
| 5 6 1 7 | 2 2 3 1 | 14 13 | (-) 446 | -0.004983 |
| 5 6 1 7 | 4 2 3 1 | 16 13 | (-) 448 | -0.007815 |
| 6 6 2 7 | 2 2 1 1 | 20 13 | (-) 452 | -0.005570 |
| 7 6 3 7 | 2 2 1 1 | 22 13 | (-) 454 | -0.004339 |
| 1 6 5 7 | 2 1 1 1 | 24 12 | (-) 420 | -0.007815 |
| 1 6 5 7 | 4 1 1 1 | 26 12 | (-) 422 | -0.004983 |
| 1 6 5 7 | 3 1 2 1 | 30 12 | (-) 426 | -0.004340 |
| 1 6 5 7 | 5 1 2 1 | 32 12 | (+) 428 | -0.010238 |
| 1 6 5 7 | 5 1 2 1 | 32 12 | (-) 428 | -0.005570 |
| 1 6 5 7 | 5 2 1 1 | 27 13 | (+) 459 | 0.005636 |
| 1 6 5 7 | 5 2 1 1 | 27 13 | (-) 459 | 0.006030 |
| 1 6 5 7 | 2 2 2 1 | 29 13 | (+) 461 | 0.005529 |
| 1 6 5 7 | 2 2 2 1 | 29 13 | (-) 461 | 0.007478 |
| 2 6 6 7 | 1 2 1 1 | 33 13 | (-) 465 | 0.005287 |
| 3 6 7 7 | 1 2 1 1 | 35 13 | (-) 467 | 0.004176 |
| 6 1 1 3 | 1 1 2 1 | 3 8 | (+) 632 | 0.003741 |
| 6 1 1 3 | 1 1 3 1 | 5 8 | (+) 634 | -0.009028 |
| 6 7 1 5 | 2 2 3 2 | 6 16 | (-) 819 | -0.005354 |
| 5 7 2 5 | 1 2 1 2 | 7 16 | (-) 820 | -0.004946 |
| 5 7 2 5 | 3 2 1 2 | 9 16 | (+) 822 | 0.005809 |
| 5 7 2 5 | 4 2 1 2 | 10 16 | (+) 823 | 0.002868 |
| 5 7 2 5 | 4 2 1 2 | 10 16 | (-) 823 | -0.004727 |
| 2 7 5 5 | 2 2 2 2 | 17 16 | (+) 830 | 0.003110 |
| 2 7 5 5 | 2 2 2 2 | 17 16 | (-) 830 | -0.005555 |
| 1 7 6 5 | 1 2 1 2 | 18 16 | (-) 831 | 0.006309 |
| 1 7 6 5 | 2 2 1 2 | 19 16 | (+) 832 | -0.005647 |
| 1 7 6 5 | 2 2 1 2 | 19 16 | (-) 832 | 0.004628 |
| 1 7 6 5 | 4 2 1 2 | 21 16 | (-) 834 | -0.004240 |
| 6 8 1 6 | 1 1 3 1 | 5 17 | (-) 841 | 0.003866 |
| 6 5 1 7 | 1 1 3 1 | 5 18 | (-) 864 | -0.003263 |
| 6 5 1 7 | 2 2 3 1 | 6 19 | (-) 888 | 0.003234 |
| 6 5 1 7 | 1 6 2 1 | 3 23 | (-) 977 | 0.003413 |
| 6 5 1 7 | 1 6 3 1 | 5 23 | (-) 979 | 0.003634 |
| 5 5 2 7 | 2 1 1 1 | 8 18 | (-) 867 | 0.003589 |
| 5 5 2 7 | 1 2 1 1 | 7 19 | (-) 889 | 0.003790 |
| 5 5 2 7 | 2 2 1 1 | 8 19 | (-) 890 | -0.004151 |
| 5 5 2 7 | 4 2 1 1 | 10 19 | (-) 892 | 0.004015 |
| 5 5 2 7 | 3 3 1 1 | 9 20 | (+) 914 | 0.003097 |
| 5 5 2 7 | 3 6 1 1 | 9 23 | (+) 983 | 0.002858 |
| 1 5 6 7 | 2 1 1 1 | 19 18 | (-) 878 | 0.003220 |
| 1 5 6 7 | 1 2 1 1 | 18 19 | (-) 900 | -0.002867 |
| 1 5 6 7 | 2 2 1 1 | 19 19 | (-) 901 | -0.003753 |
| 1 5 6 7 | 4 2 1 1 | 21 19 | (+) 903 | -0.005287 |
| 1 5 6 7 | 4 2 1 1 | 21 19 | (-) 903 | 0.004225 |
| 1 5 6 7 | 3 3 1 1 | 20 20 | (-) 925 | -0.003436 |
| 7 1 1 2 | 1 3 2 1 | 3 9 | (+) 1184 | 0.003741 |
| 7 1 1 2 | 1 3 3 1 | 5 9 | (+) 1186 | -0.009028 |
| 7 6 1 5 | 2 2 3 2 | 6 16 | (-) 1348 | -0.005354 |
| 5 6 3 5 | 1 2 1 2 | 8 16 | (+) 1350 | 0.005809 |
| 5 6 3 5 | 2 2 1 2 | 9 16 | (+) 1351 | -0.002868 |
| 5 6 3 5 | 2 2 1 2 | 9 16 | (-) 1351 | 0.004727 |
| 5 6 3 5 | 5 2 1 2 | 12 16 | (-) 1354 | -0.004946 |
| 3 6 5 5 | 2 2 2 2 | 17 16 | (-) 1359 | 0.006309 |
| 4 6 6 5 | 1 2 1 2 | 18 16 | (+) 1360 | -0.005647 |
| 4 6 6 5 | 1 2 1 2 | 18 16 | (-) 1360 | 0.004628 |
| 1 6 7 5 | 2 2 1 2 | 20 16 | (-) 1362 | 0.004240 |
| 1 6 7 5 | 5 2 1 2 | 23 16 | (+) 1365 | 0.003110 |
| 1 6 7 5 | 5 2 1 2 | 23 16 | (-) 1365 | -0.005555 |
| 7 5 1 6 | 1 1 3 1 | 5 17 | (-) 1370 | 0.003866 |
| 7 5 1 6 | 1 2 2 1 | 3 18 | (-) 1391 | 0.003413 |
| 7 5 1 6 | 1 2 3 1 | 5 18 | (-) 1393 | 0.003634 |
| 7 5 1 6 | 1 3 3 1 | 5 19 | (-) 1416 | -0.003263 |
| 7 5 1 6 | 2 4 3 1 | 6 20 | (-) 1440 | 0.003234 |
| 8 5 2 6 | 1 3 1 1 | 7 19 | (-) 1418 | 0.003589 |
| 8 5 2 6 | 1 4 1 1 | 7 20 | (-) 1441 | -0.004151 |
| 5 5 3 6 | 1 2 1 1 | 8 18 | (+) 1396 | 0.002858 |
| 5 5 3 6 | 2 4 1 1 | 9 20 | (-) 1443 | -0.004015 |
| 5 5 3 6 | 5 4 1 1 | 12 20 | (-) 1446 | 0.003790 |
| 5 5 3 6 | 1 5 1 1 | 8 21 | (+) 1465 | -0.003097 |
| 3 5 5 6 | 2 4 2 1 | 17 20 | (-) 1451 | -0.002867 |
| 4 5 6 6 | 1 3 1 1 | 18 19 | (-) 1429 | 0.003221 |
| 4 5 6 6 | 1 4 1 1 | 18 20 | (-) 1452 | -0.003753 |
| 1 5 7 6 | 2 4 1 1 | 20 20 | (-) 1454 | -0.004225 |
| 1 5 7 6 | 1 5 1 1 | 19 21 | (-) 1476 | 0.003436 |
| 4 1 5 1 | 1 5 2 3 | 9 15 | (+) 1717 | -0.004480 |
| 8 2 1 2 | 1 2 1 1 | 1 17 | (+) 1735 | -0.003840 |
| 8 5 1 5 | 1 1 2 2 | 2 26 | (-) 1853 | 0.007844 |
| 8 5 1 5 | 1 2 3 2 | 3 27 | (-) 1867 | 0.005613 |
| 8 5 1 5 | 1 6 3 2 | 3 31 | (-) 1919 | -0.003419 |
| 7 5 2 5 | 1 2 1 2 | 4 27 | (-) 1868 | -0.003828 |
| 7 5 2 5 | 2 2 1 2 | 5 27 | (-) 1869 | -0.003106 |
| 6 5 3 5 | 1 1 1 2 | 6 26 | (-) 1857 | 0.008130 |
| 6 5 3 5 | 2 1 1 2 | 7 26 | (+) 1858 | -0.005529 |
| 6 5 3 5 | 1 2 1 2 | 6 27 | (-) 1870 | 0.003841 |
| 6 5 3 5 | 2 5 1 2 | 7 30 | (+) 1910 | -0.004619 |
| 6 5 3 5 | 2 6 1 2 | 7 31 | (-) 1923 | 0.007844 |
| 4 5 5 5 | 1 1 1 2 | 8 26 | (-) 1859 | 0.006368 |
| 4 5 5 5 | 1 2 2 2 | 9 27 | (-) 1873 | -0.014049 |
| 3 5 6 5 | 2 6 1 1 | 11 25 | (-) 1849 | 0.003419 |
| 3 5 6 5 | 2 2 1 2 | 11 27 | (+) 1875 | 0.010237 |
| 3 5 6 5 | 2 2 1 2 | 11 27 | (-) 1875 | -0.009973 |
| 3 5 6 5 | 2 6 1 2 | 11 31 | (-) 1927 | 0.006367 |
| 2 5 7 5 | 2 6 1 2 | 13 31 | (-) 1929 | 0.008130 |
| 8 6 1 6 | 1 2 1 1 | 1 33 | (-) 1943 | -0.009972 |
| 8 6 1 6 | 1 2 3 1 | 3 33 | (-) 1945 | -0.014049 |
| 4 6 5 6 | 1 1 1 1 | 8 32 | (-) 1937 | 0.005613 |
| 4 6 5 6 | 1 1 2 1 | 9 32 | (-) 1938 | -0.003828 |
| 3 6 6 6 | 1 1 1 1 | 10 32 | (-) 1939 | -0.003106 |
| 3 6 6 6 | 2 1 1 1 | 11 32 | (-) 1940 | -0.003841 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9960
Printed all single excitations greater than 0.199492
Printed all double excitations greater than 0.002850
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 28.8638 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4252 %
Double Excitation Contribution (+/-): 0.1489 % / 0.4259 %
||T1||/||T2|| : 13.1519
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 | | 0.703656 |
| 3 6 | 1 1 | 10 | | -0.703652 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 4 1 2 3 | 10 3 | (-) 82 | 0.004516 |
| 5 4 1 1 | 6 1 2 3 | 12 3 | (-) 84 | -0.004516 |
| 1 4 5 1 | 1 1 1 3 | 23 3 | (-) 95 | 0.006071 |
| 1 4 5 1 | 3 1 1 3 | 25 3 | (-) 97 | -0.006071 |
| 1 4 5 1 | 2 1 2 3 | 29 3 | (+) 101 | 0.003527 |
| 1 4 5 1 | 2 1 2 3 | 29 3 | (-) 101 | 0.004340 |
| 1 4 5 1 | 4 1 2 3 | 31 3 | (+) 103 | -0.003527 |
| 1 4 5 1 | 4 1 2 3 | 31 3 | (-) 103 | -0.004340 |
| 3 4 7 1 | 2 1 1 3 | 36 3 | (-) 108 | -0.004356 |
| 5 3 1 2 | 2 1 1 1 | 2 4 | (-) 110 | 0.004356 |
| 1 3 5 2 | 2 2 2 1 | 29 5 | (-) 173 | -0.009078 |
| 1 3 5 2 | 4 2 2 1 | 31 5 | (-) 175 | 0.009078 |
| 3 3 7 2 | 1 2 1 1 | 35 5 | (+) 179 | -0.006151 |
| 3 3 7 2 | 1 2 1 1 | 35 5 | (-) 179 | -0.006210 |
| 5 2 1 3 | 1 1 1 1 | 1 6 | (+) 181 | 0.006151 |
| 5 2 1 3 | 1 1 1 1 | 1 6 | (-) 181 | 0.006210 |
| 7 2 3 3 | 2 2 1 1 | 22 7 | (-) 238 | -0.008595 |
| 1 2 5 3 | 2 2 1 1 | 24 7 | (-) 240 | 0.006392 |
| 1 2 5 3 | 1 2 2 1 | 28 7 | (+) 244 | -0.003799 |
| 1 2 5 3 | 1 2 2 1 | 28 7 | (-) 244 | -0.003091 |
| 1 2 5 3 | 3 2 2 1 | 30 7 | (-) 246 | 0.004234 |
| 5 8 1 5 | 6 1 2 1 | 12 8 | (+) 264 | -0.004662 |
| 5 8 1 5 | 6 1 2 1 | 12 8 | (-) 264 | -0.006392 |
| 5 8 1 5 | 2 1 3 1 | 14 8 | (-) 266 | 0.008595 |
| 5 8 1 5 | 6 1 3 1 | 18 8 | (-) 270 | -0.004234 |
| 6 8 2 5 | 2 1 1 1 | 20 8 | (-) 272 | 0.003091 |
| 5 7 1 6 | 2 2 2 1 | 8 11 | (-) 368 | 0.007137 |
| 5 7 1 6 | 4 2 2 1 | 10 11 | (-) 370 | -0.007137 |
| 5 7 1 6 | 2 2 3 1 | 14 11 | (+) 374 | 0.004027 |
| 5 7 1 6 | 4 2 3 1 | 16 11 | (+) 376 | -0.004027 |
| 5 6 1 7 | 1 2 1 1 | 1 13 | (-) 433 | -0.007589 |
| 5 6 1 7 | 3 2 1 1 | 3 13 | (+) 435 | 0.006000 |
| 5 6 1 7 | 3 2 1 1 | 3 13 | (-) 435 | 0.006117 |
| 5 6 1 7 | 1 2 2 1 | 7 13 | (-) 439 | -0.004394 |
| 5 6 1 7 | 3 2 2 1 | 9 13 | (+) 441 | 0.005480 |
| 5 6 1 7 | 3 2 2 1 | 9 13 | (-) 441 | 0.005836 |
| 5 6 1 7 | 6 2 2 1 | 12 13 | (-) 444 | 0.003445 |
| 5 6 1 7 | 2 2 3 1 | 14 13 | (-) 446 | 0.005918 |
| 5 6 1 7 | 4 2 3 1 | 16 13 | (-) 448 | -0.010034 |
| 6 6 2 7 | 1 2 1 1 | 19 13 | (-) 451 | 0.003864 |
| 6 6 2 7 | 2 2 1 1 | 20 13 | (-) 452 | 0.005687 |
| 7 6 3 7 | 2 1 1 1 | 22 12 | (-) 418 | -0.003445 |
| 1 6 5 7 | 2 1 1 1 | 24 12 | (-) 420 | 0.010034 |
| 1 6 5 7 | 4 1 1 1 | 26 12 | (-) 422 | -0.005919 |
| 1 6 5 7 | 2 1 2 1 | 29 12 | (-) 425 | -0.003864 |
| 1 6 5 7 | 5 1 2 1 | 32 12 | (+) 428 | -0.010809 |
| 1 6 5 7 | 5 1 2 1 | 32 12 | (-) 428 | -0.005687 |
| 1 6 5 7 | 5 2 1 1 | 27 13 | (+) 459 | -0.006000 |
| 1 6 5 7 | 5 2 1 1 | 27 13 | (-) 459 | -0.006117 |
| 1 6 5 7 | 2 2 2 1 | 29 13 | (+) 461 | 0.005643 |
| 1 6 5 7 | 2 2 2 1 | 29 13 | (-) 461 | 0.007589 |
| 2 6 6 7 | 1 2 1 1 | 33 13 | (-) 465 | -0.005836 |
| 3 6 7 7 | 1 2 1 1 | 35 13 | (-) 467 | 0.004394 |
| 6 1 1 3 | 1 1 2 1 | 3 8 | (+) 632 | -0.003723 |
| 6 1 1 3 | 1 1 3 1 | 5 8 | (+) 634 | 0.009154 |
| 6 7 1 5 | 2 2 3 2 | 6 16 | (-) 819 | -0.005492 |
| 5 7 2 5 | 1 2 1 2 | 7 16 | (-) 820 | -0.004925 |
| 5 7 2 5 | 3 2 1 2 | 9 16 | (+) 822 | 0.005879 |
| 5 7 2 5 | 4 2 1 2 | 10 16 | (-) 823 | -0.004925 |
| 2 7 5 5 | 2 2 2 2 | 17 16 | (-) 830 | -0.004399 |
| 1 7 6 5 | 1 2 1 2 | 18 16 | (-) 831 | 0.006756 |
| 1 7 6 5 | 2 2 1 2 | 19 16 | (+) 832 | -0.005875 |
| 1 7 6 5 | 2 2 1 2 | 19 16 | (-) 832 | 0.004933 |
| 1 7 6 5 | 4 2 1 2 | 21 16 | (-) 834 | -0.004399 |
| 6 8 1 6 | 1 1 3 1 | 5 17 | (-) 841 | -0.003913 |
| 6 5 1 7 | 1 1 3 1 | 5 18 | (-) 864 | 0.003247 |
| 6 5 1 7 | 2 2 3 1 | 6 19 | (-) 888 | -0.003305 |
| 5 5 2 7 | 2 1 1 1 | 8 18 | (-) 867 | -0.003467 |
| 5 5 2 7 | 1 2 1 1 | 7 19 | (-) 889 | -0.003934 |
| 5 5 2 7 | 2 2 1 1 | 8 19 | (-) 890 | 0.004051 |
| 5 5 2 7 | 4 2 1 1 | 10 19 | (-) 892 | -0.003934 |
| 1 5 6 7 | 1 1 1 1 | 18 18 | (+) 877 | 0.005883 |
| 1 5 6 7 | 1 1 1 1 | 18 18 | (-) 877 | -0.005934 |
| 1 5 6 7 | 2 1 1 1 | 19 18 | (+) 878 | 0.006330 |
| 1 5 6 7 | 2 1 1 1 | 19 18 | (-) 878 | -0.004866 |
| 1 5 6 7 | 1 2 1 1 | 18 19 | (+) 900 | -0.006697 |
| 1 5 6 7 | 1 2 1 1 | 18 19 | (-) 900 | 0.005080 |
| 1 5 6 7 | 2 2 1 1 | 19 19 | (+) 901 | -0.007869 |
| 1 5 6 7 | 2 2 1 1 | 19 19 | (-) 901 | 0.006735 |
| 7 1 1 2 | 1 3 2 1 | 3 9 | (+) 1184 | 0.003723 |
| 7 1 1 2 | 1 3 3 1 | 5 9 | (+) 1186 | -0.009154 |
| 7 6 1 5 | 1 2 3 2 | 5 16 | (+) 1347 | -0.003282 |
| 7 6 1 5 | 2 2 3 2 | 6 16 | (-) 1348 | 0.005492 |
| 5 6 3 5 | 1 2 1 2 | 8 16 | (+) 1350 | -0.005880 |
| 5 6 3 5 | 2 2 1 2 | 9 16 | (-) 1351 | -0.004925 |
| 5 6 3 5 | 5 2 1 2 | 12 16 | (-) 1354 | 0.004925 |
| 3 6 5 5 | 2 2 2 2 | 17 16 | (-) 1359 | -0.006756 |
| 4 6 6 5 | 1 2 1 2 | 18 16 | (+) 1360 | 0.005875 |
| 4 6 6 5 | 1 2 1 2 | 18 16 | (-) 1360 | -0.004933 |
| 1 6 7 5 | 2 2 1 2 | 20 16 | (-) 1362 | -0.004399 |
| 1 6 7 5 | 5 2 1 2 | 23 16 | (-) 1365 | 0.004399 |
| 7 5 1 6 | 1 1 3 1 | 5 17 | (-) 1370 | 0.003913 |
| 7 5 1 6 | 1 3 3 1 | 5 19 | (-) 1416 | -0.003247 |
| 7 5 1 6 | 2 4 3 1 | 6 20 | (-) 1440 | 0.003305 |
| 8 5 2 6 | 1 3 1 1 | 7 19 | (-) 1418 | 0.003467 |
| 8 5 2 6 | 1 4 1 1 | 7 20 | (-) 1441 | -0.004051 |
| 5 5 3 6 | 2 4 1 1 | 9 20 | (-) 1443 | -0.003934 |
| 5 5 3 6 | 5 4 1 1 | 12 20 | (-) 1446 | 0.003934 |
| 3 5 5 6 | 2 3 2 1 | 17 19 | (-) 1428 | 0.005934 |
| 3 5 5 6 | 2 4 2 1 | 17 20 | (-) 1451 | -0.005081 |
| 4 5 6 6 | 1 3 1 1 | 18 19 | (-) 1429 | 0.004866 |
| 4 5 6 6 | 1 4 1 1 | 18 20 | (-) 1452 | -0.006736 |
| 4 1 5 1 | 1 5 2 3 | 9 15 | (+) 1717 | -0.004662 |
| 8 2 1 2 | 1 2 1 1 | 1 17 | (+) 1735 | -0.003799 |
| 8 5 1 5 | 1 1 2 2 | 2 26 | (-) 1853 | -0.007925 |
| 8 5 1 5 | 1 2 3 2 | 3 27 | (-) 1867 | -0.005563 |
| 8 5 1 5 | 1 6 3 2 | 3 31 | (-) 1919 | -0.003445 |
| 7 5 2 5 | 1 2 1 2 | 4 27 | (-) 1868 | 0.003853 |
| 7 5 2 5 | 2 2 1 2 | 5 27 | (-) 1869 | 0.003118 |
| 6 5 3 5 | 1 1 1 2 | 6 26 | (-) 1857 | -0.010417 |
| 6 5 3 5 | 2 1 1 2 | 7 26 | (+) 1858 | 0.005643 |
| 6 5 3 5 | 1 2 1 2 | 6 27 | (-) 1870 | -0.003864 |
| 6 5 3 5 | 2 5 1 2 | 7 30 | (+) 1910 | 0.005480 |
| 6 5 3 5 | 2 6 1 2 | 7 31 | (-) 1923 | 0.007925 |
| 4 5 5 5 | 1 1 1 2 | 8 26 | (-) 1859 | -0.006301 |
| 4 5 5 5 | 1 2 2 2 | 9 27 | (-) 1873 | 0.014372 |
| 3 5 6 5 | 2 6 1 1 | 11 25 | (-) 1849 | -0.003445 |
| 3 5 6 5 | 2 2 1 2 | 11 27 | (+) 1875 | -0.010809 |
| 3 5 6 5 | 2 2 1 2 | 11 27 | (-) 1875 | 0.009732 |
| 3 5 6 5 | 2 6 1 2 | 11 31 | (-) 1927 | 0.006301 |
| 2 5 7 5 | 2 6 1 2 | 13 31 | (-) 1929 | 0.010417 |
| 8 6 1 6 | 1 2 1 1 | 1 33 | (-) 1943 | -0.009732 |
| 8 6 1 6 | 1 2 3 1 | 3 33 | (-) 1945 | -0.014371 |
| 4 6 5 6 | 1 1 1 1 | 8 32 | (-) 1937 | 0.005563 |
| 4 6 5 6 | 1 1 2 1 | 9 32 | (-) 1938 | -0.003853 |
| 3 6 6 6 | 1 1 1 1 | 10 32 | (-) 1939 | -0.003118 |
| 3 6 6 6 | 2 1 1 1 | 11 32 | (-) 1940 | -0.003864 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9975
Printed all single excitations greater than 0.199424
Printed all double excitations greater than 0.003033
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 48.8860 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0245 %
Double Excitation Contribution (+/-): 95.1896 % / 4.7859 %
||T1||/||T2|| : 0.0157
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 | | 0.010248 |
| 3 6 | 1 1 | 10 | | -0.010248 |
| 6 3 | 1 1 | 6 | | -0.004144 |
| 7 2 | 1 1 | 4 | | 0.004145 |
+-----------------------------------------------------------------------------+
| 1 5 6 7 | 1 1 1 1 | 18 18 | (+) 877 | -0.968219 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9683
Printed all single excitations greater than 0.003132
Printed all double excitations greater than 0.199975
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= 1.796527
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.024676 27.882848
2 1.060643 28.861557
3 1.805893 49.140842
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= 1.805893
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.024682 27.883018
2 1.060649 28.861739
3 1.805491 49.129913
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= 1.805491
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.024682 27.883011
2 1.060649 28.861732
3 1.805508 49.130382
Converged root to diff. -0.000017 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 3 -196.084645514201924
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 27.8830 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4938 %
Double Excitation Contribution (+/-): 0.1256 % / 0.3806 %
||T1||/||T2|| : 14.0198
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 | | 0.702781 |
| 3 6 | 1 1 | 10 | | 0.702782 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 4 1 2 3 | 10 3 | (-) 82 | -0.004446 |
| 5 4 1 1 | 6 1 2 3 | 12 3 | (-) 84 | -0.004446 |
| 1 4 5 1 | 1 1 1 3 | 23 3 | (-) 95 | -0.006003 |
| 1 4 5 1 | 3 1 1 3 | 25 3 | (-) 97 | -0.006003 |
| 1 4 5 1 | 2 1 2 3 | 29 3 | (+) 101 | -0.003355 |
| 1 4 5 1 | 2 1 2 3 | 29 3 | (-) 101 | -0.004103 |
| 1 4 5 1 | 4 1 2 3 | 31 3 | (+) 103 | -0.003355 |
| 1 4 5 1 | 4 1 2 3 | 31 3 | (-) 103 | -0.004103 |
| 3 4 7 1 | 2 1 1 3 | 36 3 | (-) 108 | 0.004291 |
| 5 3 1 2 | 2 1 1 1 | 2 4 | (-) 110 | 0.004291 |
| 1 3 5 2 | 2 2 2 1 | 29 5 | (-) 173 | 0.008922 |
| 1 3 5 2 | 4 2 2 1 | 31 5 | (-) 175 | 0.008922 |
| 3 3 7 2 | 1 2 1 1 | 35 5 | (+) 179 | 0.005899 |
| 3 3 7 2 | 1 2 1 1 | 35 5 | (-) 179 | 0.005895 |
| 5 2 1 3 | 1 1 1 1 | 1 6 | (+) 181 | 0.005899 |
| 5 2 1 3 | 1 1 1 1 | 1 6 | (-) 181 | 0.005895 |
| 7 2 3 3 | 2 2 1 1 | 22 7 | (-) 238 | 0.008315 |
| 1 2 5 3 | 2 2 1 1 | 24 7 | (-) 240 | 0.006226 |
| 1 2 5 3 | 1 2 2 1 | 28 7 | (+) 244 | 0.003832 |
| 1 2 5 3 | 1 2 2 1 | 28 7 | (-) 244 | 0.003046 |
| 1 2 5 3 | 3 2 2 1 | 30 7 | (-) 246 | 0.004072 |
| 5 8 1 5 | 6 1 2 1 | 12 8 | (+) 264 | 0.004465 |
| 5 8 1 5 | 6 1 2 1 | 12 8 | (-) 264 | 0.006227 |
| 5 8 1 5 | 2 1 3 1 | 14 8 | (-) 266 | 0.008315 |
| 5 8 1 5 | 6 1 3 1 | 18 8 | (-) 270 | 0.004072 |
| 6 8 2 5 | 2 1 1 1 | 20 8 | (-) 272 | 0.003046 |
| 5 7 1 6 | 2 2 2 1 | 8 11 | (-) 368 | -0.006857 |
| 5 7 1 6 | 4 2 2 1 | 10 11 | (-) 370 | -0.006857 |
| 5 7 1 6 | 2 2 3 1 | 14 11 | (+) 374 | -0.003745 |
| 5 7 1 6 | 2 2 3 1 | 14 11 | (-) 374 | -0.002881 |
| 5 7 1 6 | 4 2 3 1 | 16 11 | (+) 376 | -0.003745 |
| 5 7 1 6 | 4 2 3 1 | 16 11 | (-) 376 | -0.002881 |
| 5 6 1 7 | 1 2 1 1 | 1 13 | (-) 433 | 0.007472 |
| 5 6 1 7 | 3 2 1 1 | 3 13 | (+) 435 | 0.005630 |
| 5 6 1 7 | 3 2 1 1 | 3 13 | (-) 435 | 0.006024 |
| 5 6 1 7 | 1 2 2 1 | 7 13 | (-) 439 | 0.004172 |
| 5 6 1 7 | 3 2 2 1 | 9 13 | (+) 441 | 0.004613 |
| 5 6 1 7 | 3 2 2 1 | 9 13 | (-) 441 | 0.005281 |
| 5 6 1 7 | 2 2 3 1 | 14 13 | (-) 446 | -0.004970 |
| 5 6 1 7 | 4 2 3 1 | 16 13 | (-) 448 | -0.007801 |
| 6 6 2 7 | 2 2 1 1 | 20 13 | (-) 452 | -0.005552 |
| 7 6 3 7 | 2 2 1 1 | 22 13 | (-) 454 | -0.004324 |
| 1 6 5 7 | 2 1 1 1 | 24 12 | (-) 420 | -0.007802 |
| 1 6 5 7 | 4 1 1 1 | 26 12 | (-) 422 | -0.004970 |
| 1 6 5 7 | 3 1 2 1 | 30 12 | (-) 426 | -0.004324 |
| 1 6 5 7 | 5 1 2 1 | 32 12 | (+) 428 | -0.010205 |
| 1 6 5 7 | 5 1 2 1 | 32 12 | (-) 428 | -0.005552 |
| 1 6 5 7 | 5 2 1 1 | 27 13 | (+) 459 | 0.005630 |
| 1 6 5 7 | 5 2 1 1 | 27 13 | (-) 459 | 0.006024 |
| 1 6 5 7 | 2 2 2 1 | 29 13 | (+) 461 | 0.005524 |
| 1 6 5 7 | 2 2 2 1 | 29 13 | (-) 461 | 0.007472 |
| 2 6 6 7 | 1 2 1 1 | 33 13 | (-) 465 | 0.005281 |
| 3 6 7 7 | 1 2 1 1 | 35 13 | (-) 467 | 0.004172 |
| 6 1 1 3 | 1 1 2 1 | 3 8 | (+) 632 | 0.003737 |
| 6 1 1 3 | 1 1 3 1 | 5 8 | (+) 634 | -0.009015 |
| 6 7 1 5 | 2 2 3 2 | 6 16 | (-) 819 | -0.005351 |
| 5 7 2 5 | 1 2 1 2 | 7 16 | (-) 820 | -0.004943 |
| 5 7 2 5 | 3 2 1 2 | 9 16 | (+) 822 | 0.005799 |
| 5 7 2 5 | 4 2 1 2 | 10 16 | (+) 823 | 0.002866 |
| 5 7 2 5 | 4 2 1 2 | 10 16 | (-) 823 | -0.004724 |
| 2 7 5 5 | 2 2 2 2 | 17 16 | (+) 830 | 0.003109 |
| 2 7 5 5 | 2 2 2 2 | 17 16 | (-) 830 | -0.005553 |
| 1 7 6 5 | 1 2 1 2 | 18 16 | (-) 831 | 0.006294 |
| 1 7 6 5 | 2 2 1 2 | 19 16 | (+) 832 | -0.005637 |
| 1 7 6 5 | 2 2 1 2 | 19 16 | (-) 832 | 0.004621 |
| 1 7 6 5 | 4 2 1 2 | 21 16 | (-) 834 | -0.004238 |
| 6 8 1 6 | 1 1 3 1 | 5 17 | (-) 841 | 0.003863 |
| 6 5 1 7 | 1 1 3 1 | 5 18 | (-) 864 | -0.003255 |
| 6 5 1 7 | 2 2 3 1 | 6 19 | (-) 888 | 0.003232 |
| 6 5 1 7 | 1 6 2 1 | 3 23 | (-) 977 | 0.003411 |
| 6 5 1 7 | 1 6 3 1 | 5 23 | (-) 979 | 0.003632 |
| 5 5 2 7 | 2 1 1 1 | 8 18 | (-) 867 | 0.003580 |
| 5 5 2 7 | 1 2 1 1 | 7 19 | (-) 889 | 0.003788 |
| 5 5 2 7 | 2 2 1 1 | 8 19 | (-) 890 | -0.004140 |
| 5 5 2 7 | 4 2 1 1 | 10 19 | (-) 892 | 0.004013 |
| 5 5 2 7 | 3 3 1 1 | 9 20 | (+) 914 | 0.003096 |
| 5 5 2 7 | 3 6 1 1 | 9 23 | (+) 983 | 0.002856 |
| 1 5 6 7 | 2 1 1 1 | 19 18 | (-) 878 | 0.003215 |
| 1 5 6 7 | 1 2 1 1 | 18 19 | (-) 900 | -0.002855 |
| 1 5 6 7 | 2 2 1 1 | 19 19 | (-) 901 | -0.003747 |
| 1 5 6 7 | 4 2 1 1 | 21 19 | (+) 903 | -0.005284 |
| 1 5 6 7 | 4 2 1 1 | 21 19 | (-) 903 | 0.004222 |
| 1 5 6 7 | 3 3 1 1 | 20 20 | (-) 925 | -0.003435 |
| 7 1 1 2 | 1 3 2 1 | 3 9 | (+) 1184 | 0.003737 |
| 7 1 1 2 | 1 3 3 1 | 5 9 | (+) 1186 | -0.009015 |
| 7 6 1 5 | 2 2 3 2 | 6 16 | (-) 1348 | -0.005351 |
| 5 6 3 5 | 1 2 1 2 | 8 16 | (+) 1350 | 0.005799 |
| 5 6 3 5 | 2 2 1 2 | 9 16 | (+) 1351 | -0.002866 |
| 5 6 3 5 | 2 2 1 2 | 9 16 | (-) 1351 | 0.004724 |
| 5 6 3 5 | 5 2 1 2 | 12 16 | (-) 1354 | -0.004943 |
| 3 6 5 5 | 2 2 2 2 | 17 16 | (-) 1359 | 0.006294 |
| 4 6 6 5 | 1 2 1 2 | 18 16 | (+) 1360 | -0.005637 |
| 4 6 6 5 | 1 2 1 2 | 18 16 | (-) 1360 | 0.004621 |
| 1 6 7 5 | 2 2 1 2 | 20 16 | (-) 1362 | 0.004238 |
| 1 6 7 5 | 5 2 1 2 | 23 16 | (+) 1365 | 0.003109 |
| 1 6 7 5 | 5 2 1 2 | 23 16 | (-) 1365 | -0.005553 |
| 7 5 1 6 | 1 1 3 1 | 5 17 | (-) 1370 | 0.003863 |
| 7 5 1 6 | 1 2 2 1 | 3 18 | (-) 1391 | 0.003411 |
| 7 5 1 6 | 1 2 3 1 | 5 18 | (-) 1393 | 0.003632 |
| 7 5 1 6 | 1 3 3 1 | 5 19 | (-) 1416 | -0.003255 |
| 7 5 1 6 | 2 4 3 1 | 6 20 | (-) 1440 | 0.003232 |
| 8 5 2 6 | 1 3 1 1 | 7 19 | (-) 1418 | 0.003580 |
| 8 5 2 6 | 1 4 1 1 | 7 20 | (-) 1441 | -0.004140 |
| 5 5 3 6 | 1 2 1 1 | 8 18 | (+) 1396 | 0.002856 |
| 5 5 3 6 | 2 4 1 1 | 9 20 | (-) 1443 | -0.004013 |
| 5 5 3 6 | 5 4 1 1 | 12 20 | (-) 1446 | 0.003788 |
| 5 5 3 6 | 1 5 1 1 | 8 21 | (+) 1465 | -0.003096 |
| 3 5 5 6 | 2 4 2 1 | 17 20 | (-) 1451 | -0.002855 |
| 4 5 6 6 | 1 3 1 1 | 18 19 | (-) 1429 | 0.003215 |
| 4 5 6 6 | 1 4 1 1 | 18 20 | (-) 1452 | -0.003747 |
| 1 5 7 6 | 2 4 1 1 | 20 20 | (-) 1454 | -0.004222 |
| 1 5 7 6 | 1 5 1 1 | 19 21 | (-) 1476 | 0.003435 |
| 4 1 5 1 | 1 5 2 3 | 9 15 | (+) 1717 | -0.004465 |
| 8 2 1 2 | 1 2 1 1 | 1 17 | (+) 1735 | -0.003832 |
| 8 5 1 5 | 1 1 2 2 | 2 26 | (-) 1853 | 0.007832 |
| 8 5 1 5 | 1 2 3 2 | 3 27 | (-) 1867 | 0.005602 |
| 8 5 1 5 | 1 6 3 2 | 3 31 | (-) 1919 | -0.003417 |
| 7 5 2 5 | 1 2 1 2 | 4 27 | (-) 1868 | -0.003824 |
| 7 5 2 5 | 2 2 1 2 | 5 27 | (-) 1869 | -0.003107 |
| 6 5 3 5 | 1 1 1 2 | 6 26 | (-) 1857 | 0.008117 |
| 6 5 3 5 | 2 1 1 2 | 7 26 | (+) 1858 | -0.005524 |
| 6 5 3 5 | 1 2 1 2 | 6 27 | (-) 1870 | 0.003839 |
| 6 5 3 5 | 2 5 1 2 | 7 30 | (+) 1910 | -0.004613 |
| 6 5 3 5 | 2 6 1 2 | 7 31 | (-) 1923 | 0.007832 |
| 4 5 5 5 | 1 1 1 2 | 8 26 | (-) 1859 | 0.006353 |
| 4 5 5 5 | 1 2 2 2 | 9 27 | (-) 1873 | -0.014029 |
| 3 5 6 5 | 2 6 1 1 | 11 25 | (-) 1849 | 0.003417 |
| 3 5 6 5 | 2 2 1 2 | 11 27 | (+) 1875 | 0.010205 |
| 3 5 6 5 | 2 2 1 2 | 11 27 | (-) 1875 | -0.009955 |
| 3 5 6 5 | 2 6 1 2 | 11 31 | (-) 1927 | 0.006353 |
| 2 5 7 5 | 2 6 1 2 | 13 31 | (-) 1929 | 0.008117 |
| 8 6 1 6 | 1 2 1 1 | 1 33 | (-) 1943 | -0.009955 |
| 8 6 1 6 | 1 2 3 1 | 3 33 | (-) 1945 | -0.014029 |
| 4 6 5 6 | 1 1 1 1 | 8 32 | (-) 1937 | 0.005602 |
| 4 6 5 6 | 1 1 2 1 | 9 32 | (-) 1938 | -0.003824 |
| 3 6 6 6 | 1 1 1 1 | 10 32 | (-) 1939 | -0.003107 |
| 3 6 6 6 | 2 1 1 1 | 11 32 | (-) 1940 | -0.003839 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9960
Printed all single excitations greater than 0.199493
Printed all double excitations greater than 0.002846
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 28.8617 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4273 %
Double Excitation Contribution (+/-): 0.1483 % / 0.4244 %
||T1||/||T2|| : 13.1765
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 | | 0.703664 |
| 3 6 | 1 1 | 10 | | -0.703664 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 4 1 2 3 | 10 3 | (-) 82 | 0.004510 |
| 5 4 1 1 | 6 1 2 3 | 12 3 | (-) 84 | -0.004510 |
| 1 4 5 1 | 1 1 1 3 | 23 3 | (-) 95 | 0.006067 |
| 1 4 5 1 | 3 1 1 3 | 25 3 | (-) 97 | -0.006067 |
| 1 4 5 1 | 2 1 2 3 | 29 3 | (+) 101 | 0.003526 |
| 1 4 5 1 | 2 1 2 3 | 29 3 | (-) 101 | 0.004337 |
| 1 4 5 1 | 4 1 2 3 | 31 3 | (+) 103 | -0.003526 |
| 1 4 5 1 | 4 1 2 3 | 31 3 | (-) 103 | -0.004337 |
| 3 4 7 1 | 2 1 1 3 | 36 3 | (-) 108 | -0.004355 |
| 5 3 1 2 | 2 1 1 1 | 2 4 | (-) 110 | 0.004355 |
| 1 3 5 2 | 2 2 2 1 | 29 5 | (-) 173 | -0.009069 |
| 1 3 5 2 | 4 2 2 1 | 31 5 | (-) 175 | 0.009069 |
| 3 3 7 2 | 1 2 1 1 | 35 5 | (+) 179 | -0.006141 |
| 3 3 7 2 | 1 2 1 1 | 35 5 | (-) 179 | -0.006201 |
| 5 2 1 3 | 1 1 1 1 | 1 6 | (+) 181 | 0.006141 |
| 5 2 1 3 | 1 1 1 1 | 1 6 | (-) 181 | 0.006201 |
| 7 2 3 3 | 2 2 1 1 | 22 7 | (-) 238 | -0.008584 |
| 1 2 5 3 | 2 2 1 1 | 24 7 | (-) 240 | 0.006382 |
| 1 2 5 3 | 1 2 2 1 | 28 7 | (+) 244 | -0.003791 |
| 1 2 5 3 | 1 2 2 1 | 28 7 | (-) 244 | -0.003077 |
| 1 2 5 3 | 3 2 2 1 | 30 7 | (-) 246 | 0.004220 |
| 5 8 1 5 | 6 1 2 1 | 12 8 | (+) 264 | -0.004647 |
| 5 8 1 5 | 6 1 2 1 | 12 8 | (-) 264 | -0.006382 |
| 5 8 1 5 | 2 1 3 1 | 14 8 | (-) 266 | 0.008584 |
| 5 8 1 5 | 6 1 3 1 | 18 8 | (-) 270 | -0.004220 |
| 6 8 2 5 | 2 1 1 1 | 20 8 | (-) 272 | 0.003077 |
| 5 7 1 6 | 2 2 2 1 | 8 11 | (-) 368 | 0.007127 |
| 5 7 1 6 | 4 2 2 1 | 10 11 | (-) 370 | -0.007127 |
| 5 7 1 6 | 2 2 3 1 | 14 11 | (+) 374 | 0.004016 |
| 5 7 1 6 | 4 2 3 1 | 16 11 | (+) 376 | -0.004016 |
| 5 6 1 7 | 1 2 1 1 | 1 13 | (-) 433 | -0.007585 |
| 5 6 1 7 | 3 2 1 1 | 3 13 | (+) 435 | 0.005997 |
| 5 6 1 7 | 3 2 1 1 | 3 13 | (-) 435 | 0.006113 |
| 5 6 1 7 | 1 2 2 1 | 7 13 | (-) 439 | -0.004391 |
| 5 6 1 7 | 3 2 2 1 | 9 13 | (+) 441 | 0.005475 |
| 5 6 1 7 | 3 2 2 1 | 9 13 | (-) 441 | 0.005831 |
| 5 6 1 7 | 6 2 2 1 | 12 13 | (-) 444 | 0.003443 |
| 5 6 1 7 | 2 2 3 1 | 14 13 | (-) 446 | 0.005900 |
| 5 6 1 7 | 4 2 3 1 | 16 13 | (-) 448 | -0.010014 |
| 6 6 2 7 | 1 2 1 1 | 19 13 | (-) 451 | 0.003862 |
| 6 6 2 7 | 2 2 1 1 | 20 13 | (-) 452 | 0.005656 |
| 7 6 3 7 | 2 1 1 1 | 22 12 | (-) 418 | -0.003443 |
| 1 6 5 7 | 2 1 1 1 | 24 12 | (-) 420 | 0.010014 |
| 1 6 5 7 | 4 1 1 1 | 26 12 | (-) 422 | -0.005900 |
| 1 6 5 7 | 2 1 2 1 | 29 12 | (-) 425 | -0.003862 |
| 1 6 5 7 | 5 1 2 1 | 32 12 | (+) 428 | -0.010762 |
| 1 6 5 7 | 5 1 2 1 | 32 12 | (-) 428 | -0.005656 |
| 1 6 5 7 | 5 2 1 1 | 27 13 | (+) 459 | -0.005997 |
| 1 6 5 7 | 5 2 1 1 | 27 13 | (-) 459 | -0.006113 |
| 1 6 5 7 | 2 2 2 1 | 29 13 | (+) 461 | 0.005641 |
| 1 6 5 7 | 2 2 2 1 | 29 13 | (-) 461 | 0.007585 |
| 2 6 6 7 | 1 2 1 1 | 33 13 | (-) 465 | -0.005831 |
| 3 6 7 7 | 1 2 1 1 | 35 13 | (-) 467 | 0.004391 |
| 6 1 1 3 | 1 1 2 1 | 3 8 | (+) 632 | -0.003722 |
| 6 1 1 3 | 1 1 3 1 | 5 8 | (+) 634 | 0.009142 |
| 6 7 1 5 | 2 2 3 2 | 6 16 | (-) 819 | -0.005490 |
| 5 7 2 5 | 1 2 1 2 | 7 16 | (-) 820 | -0.004923 |
| 5 7 2 5 | 3 2 1 2 | 9 16 | (+) 822 | 0.005868 |
| 5 7 2 5 | 4 2 1 2 | 10 16 | (-) 823 | -0.004923 |
| 2 7 5 5 | 2 2 2 2 | 17 16 | (-) 830 | -0.004398 |
| 1 7 6 5 | 1 2 1 2 | 18 16 | (-) 831 | 0.006733 |
| 1 7 6 5 | 2 2 1 2 | 19 16 | (+) 832 | -0.005865 |
| 1 7 6 5 | 2 2 1 2 | 19 16 | (-) 832 | 0.004926 |
| 1 7 6 5 | 4 2 1 2 | 21 16 | (-) 834 | -0.004398 |
| 6 8 1 6 | 1 1 3 1 | 5 17 | (-) 841 | -0.003911 |
| 6 5 1 7 | 1 1 3 1 | 5 18 | (-) 864 | 0.003235 |
| 6 5 1 7 | 2 2 3 1 | 6 19 | (-) 888 | -0.003303 |
| 5 5 2 7 | 2 1 1 1 | 8 18 | (-) 867 | -0.003446 |
| 5 5 2 7 | 1 2 1 1 | 7 19 | (-) 889 | -0.003933 |
| 5 5 2 7 | 2 2 1 1 | 8 19 | (-) 890 | 0.004035 |
| 5 5 2 7 | 4 2 1 1 | 10 19 | (-) 892 | -0.003933 |
| 1 5 6 7 | 1 1 1 1 | 18 18 | (+) 877 | 0.005820 |
| 1 5 6 7 | 1 1 1 1 | 18 18 | (-) 877 | -0.005867 |
| 1 5 6 7 | 2 1 1 1 | 19 18 | (+) 878 | 0.006313 |
| 1 5 6 7 | 2 1 1 1 | 19 18 | (-) 878 | -0.004857 |
| 1 5 6 7 | 1 2 1 1 | 18 19 | (+) 900 | -0.006656 |
| 1 5 6 7 | 1 2 1 1 | 18 19 | (-) 900 | 0.005038 |
| 1 5 6 7 | 2 2 1 1 | 19 19 | (+) 901 | -0.007853 |
| 1 5 6 7 | 2 2 1 1 | 19 19 | (-) 901 | 0.006721 |
| 7 1 1 2 | 1 3 2 1 | 3 9 | (+) 1184 | 0.003722 |
| 7 1 1 2 | 1 3 3 1 | 5 9 | (+) 1186 | -0.009142 |
| 7 6 1 5 | 1 2 3 2 | 5 16 | (+) 1347 | -0.003277 |
| 7 6 1 5 | 2 2 3 2 | 6 16 | (-) 1348 | 0.005490 |
| 5 6 3 5 | 1 2 1 2 | 8 16 | (+) 1350 | -0.005868 |
| 5 6 3 5 | 2 2 1 2 | 9 16 | (-) 1351 | -0.004923 |
| 5 6 3 5 | 5 2 1 2 | 12 16 | (-) 1354 | 0.004923 |
| 3 6 5 5 | 2 2 2 2 | 17 16 | (-) 1359 | -0.006733 |
| 4 6 6 5 | 1 2 1 2 | 18 16 | (+) 1360 | 0.005865 |
| 4 6 6 5 | 1 2 1 2 | 18 16 | (-) 1360 | -0.004926 |
| 1 6 7 5 | 2 2 1 2 | 20 16 | (-) 1362 | -0.004398 |
| 1 6 7 5 | 5 2 1 2 | 23 16 | (-) 1365 | 0.004398 |
| 7 5 1 6 | 1 1 3 1 | 5 17 | (-) 1370 | 0.003911 |
| 7 5 1 6 | 1 3 3 1 | 5 19 | (-) 1416 | -0.003235 |
| 7 5 1 6 | 2 4 3 1 | 6 20 | (-) 1440 | 0.003303 |
| 8 5 2 6 | 1 3 1 1 | 7 19 | (-) 1418 | 0.003446 |
| 8 5 2 6 | 1 4 1 1 | 7 20 | (-) 1441 | -0.004035 |
| 5 5 3 6 | 2 4 1 1 | 9 20 | (-) 1443 | -0.003933 |
| 5 5 3 6 | 5 4 1 1 | 12 20 | (-) 1446 | 0.003933 |
| 3 5 5 6 | 2 3 2 1 | 17 19 | (-) 1428 | 0.005867 |
| 3 5 5 6 | 2 4 2 1 | 17 20 | (-) 1451 | -0.005038 |
| 4 5 6 6 | 1 3 1 1 | 18 19 | (-) 1429 | 0.004857 |
| 4 5 6 6 | 1 4 1 1 | 18 20 | (-) 1452 | -0.006721 |
| 4 1 5 1 | 1 5 2 3 | 9 15 | (+) 1717 | -0.004647 |
| 8 2 1 2 | 1 2 1 1 | 1 17 | (+) 1735 | -0.003791 |
| 8 5 1 5 | 1 1 2 2 | 2 26 | (-) 1853 | -0.007910 |
| 8 5 1 5 | 1 2 3 2 | 3 27 | (-) 1867 | -0.005550 |
| 8 5 1 5 | 1 6 3 2 | 3 31 | (-) 1919 | -0.003443 |
| 7 5 2 5 | 1 2 1 2 | 4 27 | (-) 1868 | 0.003848 |
| 7 5 2 5 | 2 2 1 2 | 5 27 | (-) 1869 | 0.003119 |
| 6 5 3 5 | 1 1 1 2 | 6 26 | (-) 1857 | -0.010400 |
| 6 5 3 5 | 2 1 1 2 | 7 26 | (+) 1858 | 0.005641 |
| 6 5 3 5 | 1 2 1 2 | 6 27 | (-) 1870 | -0.003862 |
| 6 5 3 5 | 2 5 1 2 | 7 30 | (+) 1910 | 0.005475 |
| 6 5 3 5 | 2 6 1 2 | 7 31 | (-) 1923 | 0.007910 |
| 4 5 5 5 | 1 1 1 2 | 8 26 | (-) 1859 | -0.006287 |
| 4 5 5 5 | 1 2 2 2 | 9 27 | (-) 1873 | 0.014338 |
| 3 5 6 5 | 2 6 1 1 | 11 25 | (-) 1849 | -0.003443 |
| 3 5 6 5 | 2 2 1 2 | 11 27 | (+) 1875 | -0.010762 |
| 3 5 6 5 | 2 2 1 2 | 11 27 | (-) 1875 | 0.009710 |
| 3 5 6 5 | 2 6 1 2 | 11 31 | (-) 1927 | 0.006287 |
| 2 5 7 5 | 2 6 1 2 | 13 31 | (-) 1929 | 0.010400 |
| 8 6 1 6 | 1 2 1 1 | 1 33 | (-) 1943 | -0.009710 |
| 8 6 1 6 | 1 2 3 1 | 3 33 | (-) 1945 | -0.014338 |
| 4 6 5 6 | 1 1 1 1 | 8 32 | (-) 1937 | 0.005550 |
| 4 6 5 6 | 1 1 2 1 | 9 32 | (-) 1938 | -0.003848 |
| 3 6 6 6 | 1 1 1 1 | 10 32 | (-) 1939 | -0.003119 |
| 3 6 6 6 | 2 1 1 1 | 11 32 | (-) 1940 | -0.003862 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9975
Printed all single excitations greater than 0.199427
Printed all double excitations greater than 0.003027
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 49.1304 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0247 %
Double Excitation Contribution (+/-): 95.0851 % / 4.8902 %
||T1||/||T2|| : 0.0157
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 | | 0.010200 |
| 3 6 | 1 1 | 10 | | -0.010200 |
| 6 3 | 1 1 | 6 | | -0.004350 |
| 7 2 | 1 1 | 4 | | 0.004349 |
+-----------------------------------------------------------------------------+
| 1 5 6 7 | 1 1 1 1 | 18 18 | (+) 877 | -0.967381 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9675
Printed all single excitations greater than 0.003142
Printed all double excitations greater than 0.199975
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= 1.060649
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.024444 27.876531
2 1.060416 28.855399
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= 1.060416
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.024444 27.876528
2 1.060416 28.855395
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 2 -196.829737595091814
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 27.8765 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4986 %
Double Excitation Contribution (+/-): 0.1244 % / 0.3770 %
||T1||/||T2|| : 14.0867
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 | | 0.702806 |
| 3 6 | 1 1 | 10 | | 0.702806 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 4 1 2 3 | 10 3 | (-) 82 | -0.004430 |
| 5 4 1 1 | 6 1 2 3 | 12 3 | (-) 84 | -0.004430 |
| 1 4 5 1 | 1 1 1 3 | 23 3 | (-) 95 | -0.005994 |
| 1 4 5 1 | 3 1 1 3 | 25 3 | (-) 97 | -0.005994 |
| 1 4 5 1 | 2 1 2 3 | 29 3 | (+) 101 | -0.003352 |
| 1 4 5 1 | 2 1 2 3 | 29 3 | (-) 101 | -0.004095 |
| 1 4 5 1 | 4 1 2 3 | 31 3 | (+) 103 | -0.003352 |
| 1 4 5 1 | 4 1 2 3 | 31 3 | (-) 103 | -0.004095 |
| 3 4 7 1 | 2 1 1 3 | 36 3 | (-) 108 | 0.004289 |
| 5 3 1 2 | 2 1 1 1 | 2 4 | (-) 110 | 0.004289 |
| 1 3 5 2 | 2 2 2 1 | 29 5 | (-) 173 | 0.008897 |
| 1 3 5 2 | 4 2 2 1 | 31 5 | (-) 175 | 0.008897 |
| 3 3 7 2 | 1 2 1 1 | 35 5 | (+) 179 | 0.005869 |
| 3 3 7 2 | 1 2 1 1 | 35 5 | (-) 179 | 0.005869 |
| 5 2 1 3 | 1 1 1 1 | 1 6 | (+) 181 | 0.005869 |
| 5 2 1 3 | 1 1 1 1 | 1 6 | (-) 181 | 0.005869 |
| 7 2 3 3 | 2 2 1 1 | 22 7 | (-) 238 | 0.008283 |
| 1 2 5 3 | 2 2 1 1 | 24 7 | (-) 240 | 0.006197 |
| 1 2 5 3 | 1 2 2 1 | 28 7 | (+) 244 | 0.003808 |
| 1 2 5 3 | 1 2 2 1 | 28 7 | (-) 244 | 0.003008 |
| 1 2 5 3 | 3 2 2 1 | 30 7 | (-) 246 | 0.004032 |
| 5 8 1 5 | 6 1 2 1 | 12 8 | (+) 264 | 0.004426 |
| 5 8 1 5 | 6 1 2 1 | 12 8 | (-) 264 | 0.006197 |
| 5 8 1 5 | 2 1 3 1 | 14 8 | (-) 266 | 0.008283 |
| 5 8 1 5 | 6 1 3 1 | 18 8 | (-) 270 | 0.004032 |
| 6 8 2 5 | 2 1 1 1 | 20 8 | (-) 272 | 0.003008 |
| 5 7 1 6 | 2 2 2 1 | 8 11 | (-) 368 | -0.006827 |
| 5 7 1 6 | 4 2 2 1 | 10 11 | (-) 370 | -0.006827 |
| 5 7 1 6 | 2 2 3 1 | 14 11 | (+) 374 | -0.003716 |
| 5 7 1 6 | 2 2 3 1 | 14 11 | (-) 374 | -0.002849 |
| 5 7 1 6 | 4 2 3 1 | 16 11 | (+) 376 | -0.003716 |
| 5 7 1 6 | 4 2 3 1 | 16 11 | (-) 376 | -0.002849 |
| 5 6 1 7 | 1 2 1 1 | 1 13 | (-) 433 | 0.007462 |
| 5 6 1 7 | 3 2 1 1 | 3 13 | (+) 435 | 0.005621 |
| 5 6 1 7 | 3 2 1 1 | 3 13 | (-) 435 | 0.006015 |
| 5 6 1 7 | 1 2 2 1 | 7 13 | (-) 439 | 0.004166 |
| 5 6 1 7 | 3 2 2 1 | 9 13 | (+) 441 | 0.004602 |
| 5 6 1 7 | 3 2 2 1 | 9 13 | (-) 441 | 0.005272 |
| 5 6 1 7 | 2 2 3 1 | 14 13 | (-) 446 | -0.004923 |
| 5 6 1 7 | 4 2 3 1 | 16 13 | (-) 448 | -0.007748 |
| 6 6 2 7 | 2 2 1 1 | 20 13 | (-) 452 | -0.005471 |
| 7 6 3 7 | 2 2 1 1 | 22 13 | (-) 454 | -0.004259 |
| 1 6 5 7 | 2 1 1 1 | 24 12 | (-) 420 | -0.007748 |
| 1 6 5 7 | 4 1 1 1 | 26 12 | (-) 422 | -0.004923 |
| 1 6 5 7 | 3 1 2 1 | 30 12 | (-) 426 | -0.004259 |
| 1 6 5 7 | 5 1 2 1 | 32 12 | (+) 428 | -0.010071 |
| 1 6 5 7 | 5 1 2 1 | 32 12 | (-) 428 | -0.005471 |
| 1 6 5 7 | 5 2 1 1 | 27 13 | (+) 459 | 0.005621 |
| 1 6 5 7 | 5 2 1 1 | 27 13 | (-) 459 | 0.006015 |
| 1 6 5 7 | 2 2 2 1 | 29 13 | (+) 461 | 0.005520 |
| 1 6 5 7 | 2 2 2 1 | 29 13 | (-) 461 | 0.007462 |
| 2 6 6 7 | 1 2 1 1 | 33 13 | (-) 465 | 0.005272 |
| 3 6 7 7 | 1 2 1 1 | 35 13 | (-) 467 | 0.004166 |
| 6 1 1 3 | 1 1 2 1 | 3 8 | (+) 632 | 0.003733 |
| 6 1 1 3 | 1 1 3 1 | 5 8 | (+) 634 | -0.008980 |
| 6 7 1 5 | 2 2 3 2 | 6 16 | (-) 819 | -0.005344 |
| 5 7 2 5 | 1 2 1 2 | 7 16 | (-) 820 | -0.004937 |
| 5 7 2 5 | 3 2 1 2 | 9 16 | (+) 822 | 0.005769 |
| 5 7 2 5 | 4 2 1 2 | 10 16 | (+) 823 | 0.002864 |
| 5 7 2 5 | 4 2 1 2 | 10 16 | (-) 823 | -0.004717 |
| 2 7 5 5 | 2 2 2 2 | 17 16 | (+) 830 | 0.003109 |
| 2 7 5 5 | 2 2 2 2 | 17 16 | (-) 830 | -0.005548 |
| 1 7 6 5 | 1 2 1 2 | 18 16 | (-) 831 | 0.006226 |
| 1 7 6 5 | 2 2 1 2 | 19 16 | (+) 832 | -0.005601 |
| 1 7 6 5 | 2 2 1 2 | 19 16 | (-) 832 | 0.004597 |
| 1 7 6 5 | 4 2 1 2 | 21 16 | (-) 834 | -0.004234 |
| 6 8 1 6 | 1 1 3 1 | 5 17 | (-) 841 | 0.003857 |
| 6 5 1 7 | 1 1 3 1 | 5 18 | (-) 864 | -0.003217 |
| 6 5 1 7 | 2 2 3 1 | 6 19 | (-) 888 | 0.003225 |
| 6 5 1 7 | 1 6 2 1 | 3 23 | (-) 977 | 0.003405 |
| 6 5 1 7 | 1 6 3 1 | 5 23 | (-) 979 | 0.003627 |
| 5 5 2 7 | 2 1 1 1 | 8 18 | (-) 867 | 0.003543 |
| 5 5 2 7 | 1 2 1 1 | 7 19 | (-) 889 | 0.003782 |
| 5 5 2 7 | 2 2 1 1 | 8 19 | (-) 890 | -0.004098 |
| 5 5 2 7 | 4 2 1 1 | 10 19 | (-) 892 | 0.004006 |
| 5 5 2 7 | 3 3 1 1 | 9 20 | (+) 914 | 0.003092 |
| 5 5 2 7 | 3 6 1 1 | 9 23 | (+) 983 | 0.002851 |
| 1 5 6 7 | 2 1 1 1 | 19 18 | (-) 878 | 0.003188 |
| 1 5 6 7 | 2 2 1 1 | 19 19 | (-) 901 | -0.003723 |
| 1 5 6 7 | 4 2 1 1 | 21 19 | (+) 903 | -0.005278 |
| 1 5 6 7 | 4 2 1 1 | 21 19 | (-) 903 | 0.004215 |
| 1 5 6 7 | 3 3 1 1 | 20 20 | (-) 925 | -0.003430 |
| 7 1 1 2 | 1 3 2 1 | 3 9 | (+) 1184 | 0.003733 |
| 7 1 1 2 | 1 3 3 1 | 5 9 | (+) 1186 | -0.008980 |
| 7 6 1 5 | 2 2 3 2 | 6 16 | (-) 1348 | -0.005344 |
| 5 6 3 5 | 1 2 1 2 | 8 16 | (+) 1350 | 0.005769 |
| 5 6 3 5 | 2 2 1 2 | 9 16 | (+) 1351 | -0.002864 |
| 5 6 3 5 | 2 2 1 2 | 9 16 | (-) 1351 | 0.004717 |
| 5 6 3 5 | 5 2 1 2 | 12 16 | (-) 1354 | -0.004937 |
| 3 6 5 5 | 2 2 2 2 | 17 16 | (-) 1359 | 0.006226 |
| 4 6 6 5 | 1 2 1 2 | 18 16 | (+) 1360 | -0.005601 |
| 4 6 6 5 | 1 2 1 2 | 18 16 | (-) 1360 | 0.004597 |
| 1 6 7 5 | 2 2 1 2 | 20 16 | (-) 1362 | 0.004234 |
| 1 6 7 5 | 5 2 1 2 | 23 16 | (+) 1365 | 0.003109 |
| 1 6 7 5 | 5 2 1 2 | 23 16 | (-) 1365 | -0.005548 |
| 7 5 1 6 | 1 1 3 1 | 5 17 | (-) 1370 | 0.003857 |
| 7 5 1 6 | 1 2 2 1 | 3 18 | (-) 1391 | 0.003405 |
| 7 5 1 6 | 1 2 3 1 | 5 18 | (-) 1393 | 0.003627 |
| 7 5 1 6 | 1 3 3 1 | 5 19 | (-) 1416 | -0.003217 |
| 7 5 1 6 | 2 4 3 1 | 6 20 | (-) 1440 | 0.003225 |
| 8 5 2 6 | 1 3 1 1 | 7 19 | (-) 1418 | 0.003543 |
| 8 5 2 6 | 1 4 1 1 | 7 20 | (-) 1441 | -0.004098 |
| 5 5 3 6 | 1 2 1 1 | 8 18 | (+) 1396 | 0.002851 |
| 5 5 3 6 | 2 4 1 1 | 9 20 | (-) 1443 | -0.004006 |
| 5 5 3 6 | 5 4 1 1 | 12 20 | (-) 1446 | 0.003782 |
| 5 5 3 6 | 1 5 1 1 | 8 21 | (+) 1465 | -0.003092 |
| 4 5 6 6 | 1 3 1 1 | 18 19 | (-) 1429 | 0.003188 |
| 4 5 6 6 | 1 4 1 1 | 18 20 | (-) 1452 | -0.003723 |
| 1 5 7 6 | 2 4 1 1 | 20 20 | (-) 1454 | -0.004215 |
| 1 5 7 6 | 1 5 1 1 | 19 21 | (-) 1476 | 0.003430 |
| 4 1 5 1 | 1 5 2 3 | 9 15 | (+) 1717 | -0.004426 |
| 8 2 1 2 | 1 2 1 1 | 1 17 | (+) 1735 | -0.003808 |
| 8 5 1 5 | 1 1 2 2 | 2 26 | (-) 1853 | 0.007789 |
| 8 5 1 5 | 1 2 3 2 | 3 27 | (-) 1867 | 0.005565 |
| 8 5 1 5 | 1 6 3 2 | 3 31 | (-) 1919 | -0.003411 |
| 7 5 2 5 | 1 2 1 2 | 4 27 | (-) 1868 | -0.003807 |
| 7 5 2 5 | 2 2 1 2 | 5 27 | (-) 1869 | -0.003110 |
| 6 5 3 5 | 1 1 1 2 | 6 26 | (-) 1857 | 0.008075 |
| 6 5 3 5 | 2 1 1 2 | 7 26 | (+) 1858 | -0.005520 |
| 6 5 3 5 | 1 2 1 2 | 6 27 | (-) 1870 | 0.003833 |
| 6 5 3 5 | 2 5 1 2 | 7 30 | (+) 1910 | -0.004602 |
| 6 5 3 5 | 2 6 1 2 | 7 31 | (-) 1923 | 0.007789 |
| 4 5 5 5 | 1 1 1 2 | 8 26 | (-) 1859 | 0.006307 |
| 4 5 5 5 | 1 2 2 2 | 9 27 | (-) 1873 | -0.013933 |
| 3 5 6 5 | 1 4 1 1 | 10 23 | (+) 1822 | -0.002839 |
| 3 5 6 5 | 2 6 1 1 | 11 25 | (-) 1849 | 0.003411 |
| 3 5 6 5 | 2 2 1 2 | 11 27 | (+) 1875 | 0.010071 |
| 3 5 6 5 | 2 2 1 2 | 11 27 | (-) 1875 | -0.009882 |
| 3 5 6 5 | 2 6 1 2 | 11 31 | (-) 1927 | 0.006307 |
| 2 5 7 5 | 1 4 1 1 | 12 23 | (+) 1824 | -0.002839 |
| 2 5 7 5 | 2 6 1 2 | 13 31 | (-) 1929 | 0.008075 |
| 8 6 1 6 | 1 2 1 1 | 1 33 | (-) 1943 | -0.009882 |
| 8 6 1 6 | 1 2 3 1 | 3 33 | (-) 1945 | -0.013933 |
| 4 6 5 6 | 1 1 1 1 | 8 32 | (-) 1937 | 0.005565 |
| 4 6 5 6 | 1 1 2 1 | 9 32 | (-) 1938 | -0.003807 |
| 3 6 6 6 | 1 1 1 1 | 10 32 | (-) 1939 | -0.003110 |
| 3 6 6 6 | 2 1 1 1 | 11 32 | (-) 1940 | -0.003833 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9960
Printed all single excitations greater than 0.199498
Printed all double excitations greater than 0.002832
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 28.8554 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4336 %
Double Excitation Contribution (+/-): 0.1464 % / 0.4199 %
||T1||/||T2|| : 13.2500
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 | | 0.703692 |
| 3 6 | 1 1 | 10 | | -0.703692 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 4 1 2 3 | 10 3 | (-) 82 | 0.004492 |
| 5 4 1 1 | 6 1 2 3 | 12 3 | (-) 84 | -0.004492 |
| 1 4 5 1 | 1 1 1 3 | 23 3 | (-) 95 | 0.006055 |
| 1 4 5 1 | 3 1 1 3 | 25 3 | (-) 97 | -0.006055 |
| 1 4 5 1 | 2 1 2 3 | 29 3 | (+) 101 | 0.003520 |
| 1 4 5 1 | 2 1 2 3 | 29 3 | (-) 101 | 0.004326 |
| 1 4 5 1 | 4 1 2 3 | 31 3 | (+) 103 | -0.003520 |
| 1 4 5 1 | 4 1 2 3 | 31 3 | (-) 103 | -0.004326 |
| 3 4 7 1 | 2 1 1 3 | 36 3 | (-) 108 | -0.004351 |
| 5 3 1 2 | 2 1 1 1 | 2 4 | (-) 110 | 0.004351 |
| 1 3 5 2 | 2 2 2 1 | 29 5 | (-) 173 | -0.009041 |
| 1 3 5 2 | 4 2 2 1 | 31 5 | (-) 175 | 0.009041 |
| 3 3 7 2 | 1 2 1 1 | 35 5 | (+) 179 | -0.006109 |
| 3 3 7 2 | 1 2 1 1 | 35 5 | (-) 179 | -0.006173 |
| 5 2 1 3 | 1 1 1 1 | 1 6 | (+) 181 | 0.006109 |
| 5 2 1 3 | 1 1 1 1 | 1 6 | (-) 181 | 0.006173 |
| 7 2 3 3 | 2 2 1 1 | 22 7 | (-) 238 | -0.008552 |
| 1 2 5 3 | 2 2 1 1 | 24 7 | (-) 240 | 0.006352 |
| 1 2 5 3 | 1 2 2 1 | 28 7 | (+) 244 | -0.003770 |
| 1 2 5 3 | 1 2 2 1 | 28 7 | (-) 244 | -0.003036 |
| 1 2 5 3 | 3 2 2 1 | 30 7 | (-) 246 | 0.004180 |
| 5 8 1 5 | 6 1 2 1 | 12 8 | (+) 264 | -0.004606 |
| 5 8 1 5 | 6 1 2 1 | 12 8 | (-) 264 | -0.006352 |
| 5 8 1 5 | 2 1 3 1 | 14 8 | (-) 266 | 0.008552 |
| 5 8 1 5 | 6 1 3 1 | 18 8 | (-) 270 | -0.004180 |
| 6 8 2 5 | 2 1 1 1 | 20 8 | (-) 272 | 0.003036 |
| 5 7 1 6 | 2 2 2 1 | 8 11 | (-) 368 | 0.007096 |
| 5 7 1 6 | 4 2 2 1 | 10 11 | (-) 370 | -0.007096 |
| 5 7 1 6 | 2 2 3 1 | 14 11 | (+) 374 | 0.003987 |
| 5 7 1 6 | 4 2 3 1 | 16 11 | (+) 376 | -0.003987 |
| 5 6 1 7 | 1 2 1 1 | 1 13 | (-) 433 | -0.007570 |
| 5 6 1 7 | 3 2 1 1 | 3 13 | (+) 435 | 0.005983 |
| 5 6 1 7 | 3 2 1 1 | 3 13 | (-) 435 | 0.006099 |
| 5 6 1 7 | 1 2 2 1 | 7 13 | (-) 439 | -0.004382 |
| 5 6 1 7 | 3 2 2 1 | 9 13 | (+) 441 | 0.005459 |
| 5 6 1 7 | 3 2 2 1 | 9 13 | (-) 441 | 0.005817 |
| 5 6 1 7 | 6 2 2 1 | 12 13 | (-) 444 | 0.003437 |
| 5 6 1 7 | 2 2 3 1 | 14 13 | (-) 446 | 0.005846 |
| 5 6 1 7 | 4 2 3 1 | 16 13 | (-) 448 | -0.009953 |
| 6 6 2 7 | 1 2 1 1 | 19 13 | (-) 451 | 0.003856 |
| 6 6 2 7 | 2 2 1 1 | 20 13 | (-) 452 | 0.005566 |
| 7 6 3 7 | 2 1 1 1 | 22 12 | (-) 418 | -0.003437 |
| 1 6 5 7 | 2 1 1 1 | 24 12 | (-) 420 | 0.009953 |
| 1 6 5 7 | 4 1 1 1 | 26 12 | (-) 422 | -0.005846 |
| 1 6 5 7 | 2 1 2 1 | 29 12 | (-) 425 | -0.003856 |
| 1 6 5 7 | 5 1 2 1 | 32 12 | (+) 428 | -0.010626 |
| 1 6 5 7 | 5 1 2 1 | 32 12 | (-) 428 | -0.005566 |
| 1 6 5 7 | 5 2 1 1 | 27 13 | (+) 459 | -0.005983 |
| 1 6 5 7 | 5 2 1 1 | 27 13 | (-) 459 | -0.006099 |
| 1 6 5 7 | 2 2 2 1 | 29 13 | (+) 461 | 0.005632 |
| 1 6 5 7 | 2 2 2 1 | 29 13 | (-) 461 | 0.007570 |
| 2 6 6 7 | 1 2 1 1 | 33 13 | (-) 465 | -0.005817 |
| 3 6 7 7 | 1 2 1 1 | 35 13 | (-) 467 | 0.004382 |
| 6 1 1 3 | 1 1 2 1 | 3 8 | (+) 632 | -0.003715 |
| 6 1 1 3 | 1 1 3 1 | 5 8 | (+) 634 | 0.009105 |
| 6 7 1 5 | 2 2 3 2 | 6 16 | (-) 819 | -0.005482 |
| 5 7 2 5 | 1 2 1 2 | 7 16 | (-) 820 | -0.004916 |
| 5 7 2 5 | 3 2 1 2 | 9 16 | (+) 822 | 0.005837 |
| 5 7 2 5 | 4 2 1 2 | 10 16 | (-) 823 | -0.004916 |
| 2 7 5 5 | 2 2 2 2 | 17 16 | (-) 830 | -0.004394 |
| 1 7 6 5 | 1 2 1 2 | 18 16 | (-) 831 | 0.006663 |
| 1 7 6 5 | 2 2 1 2 | 19 16 | (+) 832 | -0.005833 |
| 1 7 6 5 | 2 2 1 2 | 19 16 | (-) 832 | 0.004907 |
| 1 7 6 5 | 4 2 1 2 | 21 16 | (-) 834 | -0.004394 |
| 6 8 1 6 | 1 1 3 1 | 5 17 | (-) 841 | -0.003903 |
| 6 5 1 7 | 1 1 3 1 | 5 18 | (-) 864 | 0.003199 |
| 6 5 1 7 | 2 2 3 1 | 6 19 | (-) 888 | -0.003299 |
| 5 5 2 7 | 2 1 1 1 | 8 18 | (-) 867 | -0.003386 |
| 5 5 2 7 | 1 2 1 1 | 7 19 | (-) 889 | -0.003929 |
| 5 5 2 7 | 2 2 1 1 | 8 19 | (-) 890 | 0.003992 |
| 5 5 2 7 | 4 2 1 1 | 10 19 | (-) 892 | -0.003929 |
| 1 5 6 7 | 1 1 1 1 | 18 18 | (+) 877 | 0.005649 |
| 1 5 6 7 | 1 1 1 1 | 18 18 | (-) 877 | -0.005681 |
| 1 5 6 7 | 2 1 1 1 | 19 18 | (+) 878 | 0.006266 |
| 1 5 6 7 | 2 1 1 1 | 19 18 | (-) 878 | -0.004830 |
| 1 5 6 7 | 1 2 1 1 | 18 19 | (+) 900 | -0.006498 |
| 1 5 6 7 | 1 2 1 1 | 18 19 | (-) 900 | 0.004904 |
| 1 5 6 7 | 2 2 1 1 | 19 19 | (+) 901 | -0.007807 |
| 1 5 6 7 | 2 2 1 1 | 19 19 | (-) 901 | 0.006676 |
| 7 1 1 2 | 1 3 2 1 | 3 9 | (+) 1184 | 0.003715 |
| 7 1 1 2 | 1 3 3 1 | 5 9 | (+) 1186 | -0.009105 |
| 7 6 1 5 | 1 2 3 2 | 5 16 | (+) 1347 | -0.003263 |
| 7 6 1 5 | 2 2 3 2 | 6 16 | (-) 1348 | 0.005482 |
| 5 6 3 5 | 1 2 1 2 | 8 16 | (+) 1350 | -0.005837 |
| 5 6 3 5 | 2 2 1 2 | 9 16 | (-) 1351 | -0.004916 |
| 5 6 3 5 | 5 2 1 2 | 12 16 | (-) 1354 | 0.004916 |
| 3 6 5 5 | 2 2 2 2 | 17 16 | (-) 1359 | -0.006663 |
| 4 6 6 5 | 1 2 1 2 | 18 16 | (+) 1360 | 0.005833 |
| 4 6 6 5 | 1 2 1 2 | 18 16 | (-) 1360 | -0.004907 |
| 1 6 7 5 | 2 2 1 2 | 20 16 | (-) 1362 | -0.004394 |
| 1 6 7 5 | 5 2 1 2 | 23 16 | (-) 1365 | 0.004394 |
| 7 5 1 6 | 1 1 3 1 | 5 17 | (-) 1370 | 0.003903 |
| 7 5 1 6 | 1 3 3 1 | 5 19 | (-) 1416 | -0.003199 |
| 7 5 1 6 | 2 4 3 1 | 6 20 | (-) 1440 | 0.003299 |
| 8 5 2 6 | 1 3 1 1 | 7 19 | (-) 1418 | 0.003386 |
| 8 5 2 6 | 1 4 1 1 | 7 20 | (-) 1441 | -0.003992 |
| 5 5 3 6 | 2 4 1 1 | 9 20 | (-) 1443 | -0.003929 |
| 5 5 3 6 | 5 4 1 1 | 12 20 | (-) 1446 | 0.003929 |
| 3 5 5 6 | 2 3 2 1 | 17 19 | (-) 1428 | 0.005681 |
| 3 5 5 6 | 2 4 2 1 | 17 20 | (-) 1451 | -0.004904 |
| 4 5 6 6 | 1 3 1 1 | 18 19 | (-) 1429 | 0.004830 |
| 4 5 6 6 | 1 4 1 1 | 18 20 | (-) 1452 | -0.006676 |
| 4 1 5 1 | 1 5 2 3 | 9 15 | (+) 1717 | -0.004606 |
| 8 2 1 2 | 1 2 1 1 | 1 17 | (+) 1735 | -0.003770 |
| 8 5 1 5 | 1 1 2 2 | 2 26 | (-) 1853 | -0.007868 |
| 8 5 1 5 | 1 2 3 2 | 3 27 | (-) 1867 | -0.005516 |
| 8 5 1 5 | 1 6 3 2 | 3 31 | (-) 1919 | -0.003437 |
| 7 5 2 5 | 1 2 1 2 | 4 27 | (-) 1868 | 0.003835 |
| 7 5 2 5 | 2 2 1 2 | 5 27 | (-) 1869 | 0.003122 |
| 6 5 3 5 | 1 1 1 2 | 6 26 | (-) 1857 | -0.010354 |
| 6 5 3 5 | 2 1 1 2 | 7 26 | (+) 1858 | 0.005632 |
| 6 5 3 5 | 1 2 1 2 | 6 27 | (-) 1870 | -0.003856 |
| 6 5 3 5 | 2 5 1 2 | 7 30 | (+) 1910 | 0.005459 |
| 6 5 3 5 | 2 6 1 2 | 7 31 | (-) 1923 | 0.007868 |
| 4 5 5 5 | 1 1 1 2 | 8 26 | (-) 1859 | -0.006248 |
| 4 5 5 5 | 1 2 2 2 | 9 27 | (-) 1873 | 0.014238 |
| 3 5 6 5 | 2 6 1 1 | 11 25 | (-) 1849 | -0.003437 |
| 3 5 6 5 | 2 2 1 2 | 11 27 | (+) 1875 | -0.010626 |
| 3 5 6 5 | 2 2 1 2 | 11 27 | (-) 1875 | 0.009642 |
| 3 5 6 5 | 2 6 1 2 | 11 31 | (-) 1927 | 0.006248 |
| 2 5 7 5 | 2 6 1 2 | 13 31 | (-) 1929 | 0.010354 |
| 8 6 1 6 | 1 2 1 1 | 1 33 | (-) 1943 | -0.009642 |
| 8 6 1 6 | 1 2 3 1 | 3 33 | (-) 1945 | -0.014238 |
| 4 6 5 6 | 1 1 1 1 | 8 32 | (-) 1937 | 0.005516 |
| 4 6 5 6 | 1 1 2 1 | 9 32 | (-) 1938 | -0.003835 |
| 3 6 6 6 | 1 1 1 1 | 10 32 | (-) 1939 | -0.003122 |
| 3 6 6 6 | 2 1 1 1 | 11 32 | (-) 1940 | -0.003856 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9975
Printed all single excitations greater than 0.199433
Printed all double excitations greater than 0.003010
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.024444
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.024437 27.876355
Converged root to diff. 0.000006 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 1 -196.865716654727663
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 27.8764 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4988 %
Double Excitation Contribution (+/-): 0.1243 % / 0.3769 %
||T1||/||T2|| : 14.0896
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 | | 0.702807 |
| 3 6 | 1 1 | 10 | | 0.702807 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 4 1 2 3 | 10 3 | (-) 82 | -0.004428 |
| 5 4 1 1 | 6 1 2 3 | 12 3 | (-) 84 | -0.004428 |
| 1 4 5 1 | 1 1 1 3 | 23 3 | (-) 95 | -0.005992 |
| 1 4 5 1 | 3 1 1 3 | 25 3 | (-) 97 | -0.005992 |
| 1 4 5 1 | 2 1 2 3 | 29 3 | (+) 101 | -0.003351 |
| 1 4 5 1 | 2 1 2 3 | 29 3 | (-) 101 | -0.004094 |
| 1 4 5 1 | 4 1 2 3 | 31 3 | (+) 103 | -0.003351 |
| 1 4 5 1 | 4 1 2 3 | 31 3 | (-) 103 | -0.004094 |
| 3 4 7 1 | 2 1 1 3 | 36 3 | (-) 108 | 0.004288 |
| 5 3 1 2 | 2 1 1 1 | 2 4 | (-) 110 | 0.004288 |
| 1 3 5 2 | 2 2 2 1 | 29 5 | (-) 173 | 0.008895 |
| 1 3 5 2 | 4 2 2 1 | 31 5 | (-) 175 | 0.008895 |
| 3 3 7 2 | 1 2 1 1 | 35 5 | (+) 179 | 0.005868 |
| 3 3 7 2 | 1 2 1 1 | 35 5 | (-) 179 | 0.005868 |
| 5 2 1 3 | 1 1 1 1 | 1 6 | (+) 181 | 0.005868 |
| 5 2 1 3 | 1 1 1 1 | 1 6 | (-) 181 | 0.005868 |
| 7 2 3 3 | 2 2 1 1 | 22 7 | (-) 238 | 0.008282 |
| 1 2 5 3 | 2 2 1 1 | 24 7 | (-) 240 | 0.006197 |
| 1 2 5 3 | 1 2 2 1 | 28 7 | (+) 244 | 0.003809 |
| 1 2 5 3 | 1 2 2 1 | 28 7 | (-) 244 | 0.003008 |
| 1 2 5 3 | 3 2 2 1 | 30 7 | (-) 246 | 0.004032 |
| 5 8 1 5 | 6 1 2 1 | 12 8 | (+) 264 | 0.004425 |
| 5 8 1 5 | 6 1 2 1 | 12 8 | (-) 264 | 0.006197 |
| 5 8 1 5 | 2 1 3 1 | 14 8 | (-) 266 | 0.008282 |
| 5 8 1 5 | 6 1 3 1 | 18 8 | (-) 270 | 0.004032 |
| 6 8 2 5 | 2 1 1 1 | 20 8 | (-) 272 | 0.003008 |
| 5 7 1 6 | 2 2 2 1 | 8 11 | (-) 368 | -0.006826 |
| 5 7 1 6 | 4 2 2 1 | 10 11 | (-) 370 | -0.006826 |
| 5 7 1 6 | 2 2 3 1 | 14 11 | (+) 374 | -0.003715 |
| 5 7 1 6 | 2 2 3 1 | 14 11 | (-) 374 | -0.002848 |
| 5 7 1 6 | 4 2 3 1 | 16 11 | (+) 376 | -0.003715 |
| 5 7 1 6 | 4 2 3 1 | 16 11 | (-) 376 | -0.002848 |
| 5 6 1 7 | 1 2 1 1 | 1 13 | (-) 433 | 0.007459 |
| 5 6 1 7 | 3 2 1 1 | 3 13 | (+) 435 | 0.005619 |
| 5 6 1 7 | 3 2 1 1 | 3 13 | (-) 435 | 0.006012 |
| 5 6 1 7 | 1 2 2 1 | 7 13 | (-) 439 | 0.004164 |
| 5 6 1 7 | 3 2 2 1 | 9 13 | (+) 441 | 0.004600 |
| 5 6 1 7 | 3 2 2 1 | 9 13 | (-) 441 | 0.005270 |
| 5 6 1 7 | 2 2 3 1 | 14 13 | (-) 446 | -0.004922 |
| 5 6 1 7 | 4 2 3 1 | 16 13 | (-) 448 | -0.007746 |
| 6 6 2 7 | 2 2 1 1 | 20 13 | (-) 452 | -0.005466 |
| 7 6 3 7 | 2 2 1 1 | 22 13 | (-) 454 | -0.004255 |
| 1 6 5 7 | 2 1 1 1 | 24 12 | (-) 420 | -0.007746 |
| 1 6 5 7 | 4 1 1 1 | 26 12 | (-) 422 | -0.004922 |
| 1 6 5 7 | 3 1 2 1 | 30 12 | (-) 426 | -0.004255 |
| 1 6 5 7 | 5 1 2 1 | 32 12 | (+) 428 | -0.010067 |
| 1 6 5 7 | 5 1 2 1 | 32 12 | (-) 428 | -0.005466 |
| 1 6 5 7 | 5 2 1 1 | 27 13 | (+) 459 | 0.005619 |
| 1 6 5 7 | 5 2 1 1 | 27 13 | (-) 459 | 0.006012 |
| 1 6 5 7 | 2 2 2 1 | 29 13 | (+) 461 | 0.005517 |
| 1 6 5 7 | 2 2 2 1 | 29 13 | (-) 461 | 0.007459 |
| 2 6 6 7 | 1 2 1 1 | 33 13 | (-) 465 | 0.005270 |
| 3 6 7 7 | 1 2 1 1 | 35 13 | (-) 467 | 0.004164 |
| 6 1 1 3 | 1 1 2 1 | 3 8 | (+) 632 | 0.003731 |
| 6 1 1 3 | 1 1 3 1 | 5 8 | (+) 634 | -0.008979 |
| 6 7 1 5 | 2 2 3 2 | 6 16 | (-) 819 | -0.005344 |
| 5 7 2 5 | 1 2 1 2 | 7 16 | (-) 820 | -0.004937 |
| 5 7 2 5 | 3 2 1 2 | 9 16 | (+) 822 | 0.005768 |
| 5 7 2 5 | 4 2 1 2 | 10 16 | (+) 823 | 0.002863 |
| 5 7 2 5 | 4 2 1 2 | 10 16 | (-) 823 | -0.004716 |
| 2 7 5 5 | 2 2 2 2 | 17 16 | (+) 830 | 0.003109 |
| 2 7 5 5 | 2 2 2 2 | 17 16 | (-) 830 | -0.005548 |
| 1 7 6 5 | 1 2 1 2 | 18 16 | (-) 831 | 0.006224 |
| 1 7 6 5 | 2 2 1 2 | 19 16 | (+) 832 | -0.005601 |
| 1 7 6 5 | 2 2 1 2 | 19 16 | (-) 832 | 0.004597 |
| 1 7 6 5 | 4 2 1 2 | 21 16 | (-) 834 | -0.004234 |
| 6 8 1 6 | 1 1 3 1 | 5 17 | (-) 841 | 0.003856 |
| 6 5 1 7 | 1 1 3 1 | 5 18 | (-) 864 | -0.003215 |
| 6 5 1 7 | 2 2 3 1 | 6 19 | (-) 888 | 0.003225 |
| 6 5 1 7 | 1 6 2 1 | 3 23 | (-) 977 | 0.003405 |
| 6 5 1 7 | 1 6 3 1 | 5 23 | (-) 979 | 0.003626 |
| 5 5 2 7 | 2 1 1 1 | 8 18 | (-) 867 | 0.003542 |
| 5 5 2 7 | 1 2 1 1 | 7 19 | (-) 889 | 0.003782 |
| 5 5 2 7 | 2 2 1 1 | 8 19 | (-) 890 | -0.004097 |
| 5 5 2 7 | 4 2 1 1 | 10 19 | (-) 892 | 0.004005 |
| 5 5 2 7 | 3 3 1 1 | 9 20 | (+) 914 | 0.003092 |
| 5 5 2 7 | 3 6 1 1 | 9 23 | (+) 983 | 0.002850 |
| 1 5 6 7 | 2 1 1 1 | 19 18 | (-) 878 | 0.003186 |
| 1 5 6 7 | 2 2 1 1 | 19 19 | (-) 901 | -0.003722 |
| 1 5 6 7 | 4 2 1 1 | 21 19 | (+) 903 | -0.005277 |
| 1 5 6 7 | 4 2 1 1 | 21 19 | (-) 903 | 0.004214 |
| 1 5 6 7 | 3 3 1 1 | 20 20 | (-) 925 | -0.003430 |
| 7 1 1 2 | 1 3 2 1 | 3 9 | (+) 1184 | 0.003731 |
| 7 1 1 2 | 1 3 3 1 | 5 9 | (+) 1186 | -0.008979 |
| 7 6 1 5 | 2 2 3 2 | 6 16 | (-) 1348 | -0.005344 |
| 5 6 3 5 | 1 2 1 2 | 8 16 | (+) 1350 | 0.005768 |
| 5 6 3 5 | 2 2 1 2 | 9 16 | (+) 1351 | -0.002863 |
| 5 6 3 5 | 2 2 1 2 | 9 16 | (-) 1351 | 0.004716 |
| 5 6 3 5 | 5 2 1 2 | 12 16 | (-) 1354 | -0.004937 |
| 3 6 5 5 | 2 2 2 2 | 17 16 | (-) 1359 | 0.006224 |
| 4 6 6 5 | 1 2 1 2 | 18 16 | (+) 1360 | -0.005601 |
| 4 6 6 5 | 1 2 1 2 | 18 16 | (-) 1360 | 0.004597 |
| 1 6 7 5 | 2 2 1 2 | 20 16 | (-) 1362 | 0.004234 |
| 1 6 7 5 | 5 2 1 2 | 23 16 | (+) 1365 | 0.003109 |
| 1 6 7 5 | 5 2 1 2 | 23 16 | (-) 1365 | -0.005548 |
| 7 5 1 6 | 1 1 3 1 | 5 17 | (-) 1370 | 0.003856 |
| 7 5 1 6 | 1 2 2 1 | 3 18 | (-) 1391 | 0.003405 |
| 7 5 1 6 | 1 2 3 1 | 5 18 | (-) 1393 | 0.003626 |
| 7 5 1 6 | 1 3 3 1 | 5 19 | (-) 1416 | -0.003215 |
| 7 5 1 6 | 2 4 3 1 | 6 20 | (-) 1440 | 0.003225 |
| 8 5 2 6 | 1 3 1 1 | 7 19 | (-) 1418 | 0.003542 |
| 8 5 2 6 | 1 4 1 1 | 7 20 | (-) 1441 | -0.004097 |
| 5 5 3 6 | 1 2 1 1 | 8 18 | (+) 1396 | 0.002850 |
| 5 5 3 6 | 2 4 1 1 | 9 20 | (-) 1443 | -0.004005 |
| 5 5 3 6 | 5 4 1 1 | 12 20 | (-) 1446 | 0.003782 |
| 5 5 3 6 | 1 5 1 1 | 8 21 | (+) 1465 | -0.003092 |
| 4 5 6 6 | 1 3 1 1 | 18 19 | (-) 1429 | 0.003186 |
| 4 5 6 6 | 1 4 1 1 | 18 20 | (-) 1452 | -0.003722 |
| 1 5 7 6 | 2 4 1 1 | 20 20 | (-) 1454 | -0.004214 |
| 1 5 7 6 | 1 5 1 1 | 19 21 | (-) 1476 | 0.003430 |
| 4 1 5 1 | 1 5 2 3 | 9 15 | (+) 1717 | -0.004425 |
| 8 2 1 2 | 1 2 1 1 | 1 17 | (+) 1735 | -0.003809 |
| 8 5 1 5 | 1 1 2 2 | 2 26 | (-) 1853 | 0.007790 |
| 8 5 1 5 | 1 2 3 2 | 3 27 | (-) 1867 | 0.005566 |
| 8 5 1 5 | 1 6 3 2 | 3 31 | (-) 1919 | -0.003411 |
| 7 5 2 5 | 1 2 1 2 | 4 27 | (-) 1868 | -0.003807 |
| 7 5 2 5 | 2 2 1 2 | 5 27 | (-) 1869 | -0.003111 |
| 6 5 3 5 | 1 1 1 2 | 6 26 | (-) 1857 | 0.008077 |
| 6 5 3 5 | 2 1 1 2 | 7 26 | (+) 1858 | -0.005517 |
| 6 5 3 5 | 1 2 1 2 | 6 27 | (-) 1870 | 0.003833 |
| 6 5 3 5 | 2 5 1 2 | 7 30 | (+) 1910 | -0.004600 |
| 6 5 3 5 | 2 6 1 2 | 7 31 | (-) 1923 | 0.007790 |
| 4 5 5 5 | 1 1 1 2 | 8 26 | (-) 1859 | 0.006310 |
| 4 5 5 5 | 1 2 2 2 | 9 27 | (-) 1873 | -0.013928 |
| 3 5 6 5 | 1 4 1 1 | 10 23 | (+) 1822 | -0.002838 |
| 3 5 6 5 | 2 6 1 1 | 11 25 | (-) 1849 | 0.003411 |
| 3 5 6 5 | 2 2 1 2 | 11 27 | (+) 1875 | 0.010067 |
| 3 5 6 5 | 2 2 1 2 | 11 27 | (-) 1875 | -0.009880 |
| 3 5 6 5 | 2 6 1 2 | 11 31 | (-) 1927 | 0.006310 |
| 2 5 7 5 | 1 4 1 1 | 12 23 | (+) 1824 | -0.002838 |
| 2 5 7 5 | 2 6 1 2 | 13 31 | (-) 1929 | 0.008077 |
| 8 6 1 6 | 1 2 1 1 | 1 33 | (-) 1943 | -0.009880 |
| 8 6 1 6 | 1 2 3 1 | 3 33 | (-) 1945 | -0.013928 |
| 4 6 5 6 | 1 1 1 1 | 8 32 | (-) 1937 | 0.005566 |
| 4 6 5 6 | 1 1 2 1 | 9 32 | (-) 1938 | -0.003807 |
| 3 6 6 6 | 1 1 1 1 | 10 32 | (-) 1939 | -0.003111 |
| 3 6 6 6 | 2 1 1 1 | 11 32 | (-) 1940 | -0.003833 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9960
Printed all single excitations greater than 0.199498
Printed all double excitations greater than 0.002832
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -197.5350174189
Total MP2 energy: -197.8786165393
Total CC2 energy: -197.8795469821
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 1.3619879 | 37.06158 | 298921.796 | 98.86 |
| ^1Ag | 2 | 1.4948842 | 40.67787 | 328089.162 | 98.09 |
| ^1Ag | 3 | 1.6391787 | 44.60432 | 359758.130 | 97.22 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 1.2426820 | 33.81510 | 272737.177 | 99.71 |
| ^3Ag | 2 | 1.3090474 | 35.62099 | 287302.693 | 99.61 |
| ^3Ag | 3 | 1.5265301 | 41.53900 | 335034.635 | 99.32 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.7859167 | 21.38588 | 172488.770 | 97.91 |
| ^1B3u | 2 | 1.5786898 | 42.95833 | 346482.359 | 98.41 |
| ^1B3u | 3 | 1.7134162 | 46.62443 | 376051.381 | 98.39 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.7448568 | 20.26859 | 163477.181 | 99.32 |
| ^3B3u | 2 | 1.5156914 | 41.24406 | 332655.810 | 99.47 |
| ^3B3u | 3 | 1.6774142 | 45.64476 | 368149.865 | 99.51 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.7859167 | 21.38588 | 172488.770 | 97.91 |
| ^1B2u | 2 | 1.5786898 | 42.95833 | 346482.359 | 98.41 |
| ^1B2u | 3 | 1.7134162 | 46.62443 | 376051.381 | 98.39 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.7448568 | 20.26859 | 163477.181 | 99.32 |
| ^3B2u | 2 | 1.5156914 | 41.24406 | 332655.810 | 99.47 |
| ^3B2u | 3 | 1.6774142 | 45.64476 | 368149.865 | 99.51 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 1.3496012 | 36.72452 | 296203.215 | 98.77 |
| ^1B1g | 2 | 1.3619878 | 37.06157 | 298921.772 | 98.69 |
| ^1B1g | 3 | 1.8439503 | 50.17644 | 404700.300 | 97.34 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 1.3090471 | 35.62098 | 287302.636 | 99.61 |
| ^3B1g | 2 | 1.3503722 | 36.74550 | 296372.436 | 99.55 |
| ^3B1g | 3 | 1.8177516 | 49.46354 | 398950.366 | 99.08 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 1.0610234 | 28.87192 | 232867.723 | 98.71 |
| ^1B1u | 2 | 1.1514814 | 31.33340 | 252720.944 | 98.53 |
| ^1B1u | 3 | 1.4109893 | 38.39497 | 309676.346 | 97.62 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.9772428 | 26.59213 | 214480.004 | 99.63 |
| ^3B1u | 2 | 1.0253564 | 27.90137 | 225039.710 | 99.58 |
| ^3B1u | 3 | 1.3570842 | 36.92814 | 297845.556 | 99.26 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 1.0309119 | 28.05254 | 226259.017 | 98.35 |
| ^1B2g | 2 | 1.3319633 | 36.24457 | 292332.162 | 98.37 |
| ^1B2g | 3 | 1.5750543 | 42.85941 | 345684.448 | 96.44 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 1.0215916 | 27.79892 | 224213.432 | 99.50 |
| ^3B2g | 2 | 1.2764166 | 34.73306 | 280141.067 | 99.49 |
| ^3B2g | 3 | 1.5506343 | 42.19491 | 340324.892 | 98.79 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 1.0309119 | 28.05254 | 226259.017 | 98.35 |
| ^1B3g | 2 | 1.3319633 | 36.24457 | 292332.162 | 98.37 |
| ^1B3g | 3 | 1.5750543 | 42.85941 | 345684.448 | 96.44 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 1.0215916 | 27.79892 | 224213.432 | 99.50 |
| ^3B3g | 2 | 1.2764166 | 34.73306 | 280141.067 | 99.49 |
| ^3B3g | 3 | 1.5506343 | 42.19491 | 340324.892 | 98.79 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 1.0603640 | 28.85397 | 232722.997 | 98.74 |
| ^1Au | 2 | 1.0610234 | 28.87191 | 232867.710 | 98.71 |
| ^1Au | 3 | 2.1433950 | 58.32475 | 470420.833 | 97.37 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 1.0253564 | 27.90137 | 225039.710 | 99.58 |
| ^3Au | 2 | 1.0620171 | 28.89896 | 233085.807 | 99.54 |
| ^3Au | 3 | 2.1163909 | 57.58993 | 464494.112 | 99.08 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -196.5175590515
2 ^1Ag -196.3846627520
3 ^1Ag -196.2403683158
1 ^3Ag -196.6368649552
2 ^3Ag -196.5704995831
3 ^3Ag -196.3530168487
1 ^1B3u -197.0936303108
2 ^1B3u -196.3008571819
3 ^1B3u -196.1661308005
1 ^3B3u -197.1346901336
2 ^3B3u -196.3638555732
3 ^3B3u -196.2021327596
1 ^1B2u -197.0936303108
2 ^1B2u -196.3008571819
3 ^1B2u -196.1661308005
1 ^3B2u -197.1346901336
2 ^3B2u -196.3638555732
3 ^3B2u -196.2021327596
1 ^1B1g -196.5299458169
2 ^1B1g -196.5175591618
3 ^1B1g -196.0355967229
1 ^3B1g -196.5704998429
2 ^3B1g -196.5291747925
3 ^3B1g -196.0617953490
1 ^1B1u -196.8185235559
2 ^1B1u -196.7280656243
3 ^1B1u -196.4685577191
1 ^3B1u -196.9023041720
2 ^3B1u -196.8541906083
3 ^3B1u -196.5224627616
1 ^1B2g -196.8486350367
2 ^1B2g -196.5475836368
3 ^1B2g -196.3044927300
1 ^3B2g -196.8579554089
2 ^3B2g -196.6031303490
3 ^3B2g -196.3289126634
1 ^1B3g -196.8486350367
2 ^1B3g -196.5475836368
3 ^1B3g -196.3044927300
1 ^3B3g -196.8579554089
2 ^3B3g -196.6031303490
3 ^3B3g -196.3289126634
1 ^1Au -196.8191829789
2 ^1Au -196.8185236164
3 ^1Au -195.7361519351
1 ^3Au -196.8541906091
2 ^3Au -196.8175298942
3 ^3Au -195.7631560650
Total SCF energy: -197.5350174189
Total RSTAR energy: -197.8795469821
Total CCSD energy: -197.8866857565
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 1.3591101 | 36.98327 | 298290.187 | 98.56 |
| ^1Ag | 2 | 1.4898720 | 40.54148 | 326989.112 | 97.28 |
| ^1Ag | 3 | 1.6313718 | 44.39189 | 358044.725 | 95.26 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 1.2397565 | 33.73549 | 272095.109 | 99.68 |
| ^3Ag | 2 | 1.3066215 | 35.55498 | 286770.261 | 99.57 |
| ^3Ag | 3 | 1.5202075 | 41.36695 | 333646.970 | 99.18 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.7875946 | 21.43154 | 172857.035 | 97.62 |
| ^1B3u | 2 | 1.5752165 | 42.86382 | 345720.049 | 97.78 |
| ^1B3u | 3 | 1.7074067 | 46.46090 | 374732.455 | 97.83 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.7465274 | 20.31404 | 163843.822 | 99.31 |
| ^3B3u | 2 | 1.5101188 | 41.09242 | 331432.767 | 99.31 |
| ^3B3u | 3 | 1.6715729 | 45.48581 | 366867.836 | 99.40 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.7875946 | 21.43154 | 172857.035 | 97.62 |
| ^1B2u | 2 | 1.5752165 | 42.86382 | 345720.049 | 97.78 |
| ^1B2u | 3 | 1.7074067 | 46.46090 | 374732.455 | 97.83 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.7465274 | 20.31404 | 163843.822 | 99.31 |
| ^3B2u | 2 | 1.5101188 | 41.09242 | 331432.767 | 99.31 |
| ^3B2u | 3 | 1.6715729 | 45.48581 | 366867.836 | 99.40 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 1.3472311 | 36.66002 | 295683.040 | 98.49 |
| ^1B1g | 2 | 1.3591102 | 36.98327 | 298290.200 | 98.33 |
| ^1B1g | 3 | 1.8334880 | 49.89175 | 402404.108 | 94.64 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 1.3066207 | 35.55496 | 286770.090 | 99.57 |
| ^3B1g | 2 | 1.3467745 | 36.64760 | 295582.831 | 99.48 |
| ^3B1g | 3 | 1.8118047 | 49.30172 | 397645.175 | 98.78 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 1.0588084 | 28.81164 | 232381.591 | 98.38 |
| ^1B1u | 2 | 1.1497111 | 31.28523 | 252332.412 | 98.22 |
| ^1B1u | 3 | 1.4132922 | 38.45764 | 310181.783 | 97.33 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.9745200 | 26.51804 | 213882.407 | 99.60 |
| ^3B1u | 2 | 1.0233515 | 27.84681 | 224599.683 | 99.53 |
| ^3B1u | 3 | 1.3576768 | 36.94427 | 297975.615 | 99.24 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 1.0257337 | 27.91163 | 225122.520 | 97.73 |
| ^1B2g | 2 | 1.3289540 | 36.16268 | 291671.682 | 97.89 |
| ^1B2g | 3 | 1.5727737 | 42.79735 | 345183.928 | 94.80 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 1.0176029 | 27.69038 | 223338.025 | 99.41 |
| ^3B2g | 2 | 1.2733684 | 34.65012 | 279472.065 | 99.38 |
| ^3B2g | 3 | 1.5490945 | 42.15301 | 339986.939 | 98.47 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 1.0257337 | 27.91163 | 225122.520 | 97.73 |
| ^1B3g | 2 | 1.3289540 | 36.16268 | 291671.682 | 97.89 |
| ^1B3g | 3 | 1.5727737 | 42.79735 | 345183.928 | 94.80 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 1.0176029 | 27.69038 | 223338.025 | 99.41 |
| ^3B3g | 2 | 1.2733684 | 34.65012 | 279472.065 | 99.38 |
| ^3B3g | 3 | 1.5490945 | 42.15301 | 339986.939 | 98.47 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 1.0578904 | 28.78666 | 232180.105 | 98.43 |
| ^1Au | 2 | 1.0588084 | 28.81164 | 232381.591 | 98.38 |
| ^1Au | 3 | 2.0261068 | 55.13317 | 444679.033 | 0.17 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 1.0233526 | 27.84684 | 224599.925 | 99.53 |
| ^3Au | 2 | 1.0592758 | 28.82436 | 232484.173 | 99.47 |
| ^3Au | 3 | 2.0032734 | 54.51184 | 439667.690 | 0.15 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -196.5275756493
2 ^1Ag -196.3968137239
3 ^1Ag -196.2553139386
1 ^3Ag -196.6469292090
2 ^3Ag -196.5800642966
3 ^3Ag -196.3664782919
1 ^1B3u -197.0990911448
2 ^1B3u -196.3114692957
3 ^1B3u -196.1792790436
1 ^3B3u -197.1401583665
2 ^3B3u -196.3765669416
3 ^3B3u -196.2151128880
1 ^1B2u -197.0990911448
2 ^1B2u -196.3114692957
3 ^1B2u -196.1792790436
1 ^3B2u -197.1401583665
2 ^3B2u -196.3765669416
3 ^3B2u -196.2151128880
1 ^1B1g -196.5394546869
2 ^1B1g -196.5275755912
3 ^1B1g -196.0531977167
1 ^3B1g -196.5800650736
2 ^3B1g -196.5399112689
3 ^3B1g -196.0748810105
1 ^1B1u -196.8278773105
2 ^1B1u -196.7369746808
3 ^1B1u -196.4733935504
1 ^3B1u -196.9121657947
2 ^3B1u -196.8633342946
3 ^3B1u -196.5290089462
1 ^1B2g -196.8609520739
2 ^1B2g -196.5577317790
3 ^1B2g -196.3139120442
1 ^3B2g -196.8690828293
2 ^3B2g -196.6133173238
3 ^3B2g -196.3375912669
1 ^1B3g -196.8609520739
2 ^1B3g -196.5577317790
3 ^1B3g -196.3139120442
1 ^3B3g -196.8690828293
2 ^3B3g -196.6133173238
3 ^3B3g -196.3375912669
1 ^1Au -196.8287953492
2 ^1Au -196.8278773106
3 ^1Au -195.8605789829
1 ^3Au -196.8633331925
2 ^3Au -196.8274099137
3 ^3Au -195.8834123441
Total SCF energy: -197.5350174189
Total RSTAR energy: -197.8866857565
Total CC3 energy: -197.8901538951
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 1.3598889 | 37.00446 | 298461.109 | 98.45 |
| ^1Ag | 2 | 1.4892958 | 40.52580 | 326862.651 | 96.39 |
| ^1Ag | 3 | 1.6251362 | 44.22220 | 356676.154 | 87.91 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 1.2411354 | 33.77301 | 272397.730 | 99.67 |
| ^3Ag | 2 | 1.3074498 | 35.57752 | 286952.050 | 99.54 |
| ^3Ag | 3 | 1.5248119 | 41.49224 | 334657.527 | 99.08 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.7927298 | 21.57127 | 173984.069 | 97.36 |
| ^1B3u | 2 | 1.5737878 | 42.82495 | 345406.503 | 97.49 |
| ^1B3u | 3 | 1.7086076 | 46.49358 | 374996.024 | 97.64 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.7518854 | 20.45984 | 165019.768 | 99.24 |
| ^3B3u | 2 | 1.5083873 | 41.04531 | 331052.740 | 99.23 |
| ^3B3u | 3 | 1.6728777 | 45.52132 | 367154.218 | 99.35 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.7927298 | 21.57127 | 173984.069 | 97.36 |
| ^1B2u | 2 | 1.5737878 | 42.82495 | 345406.503 | 97.49 |
| ^1B2u | 3 | 1.7086076 | 46.49358 | 374996.024 | 97.64 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.7518854 | 20.45984 | 165019.768 | 99.24 |
| ^3B2u | 2 | 1.5083873 | 41.04531 | 331052.740 | 99.23 |
| ^3B2u | 3 | 1.6728777 | 45.52132 | 367154.218 | 99.35 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 1.3480589 | 36.68255 | 295864.730 | 98.41 |
| ^1B1g | 2 | 1.3598888 | 37.00446 | 298461.087 | 98.20 |
| ^1B1g | 3 | 1.6822307 | 45.77583 | 369206.967 | 0.06 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 1.3074382 | 35.57720 | 286949.520 | 99.54 |
| ^3B1g | 2 | 1.3477758 | 36.67485 | 295802.595 | 99.44 |
| ^3B1g | 3 | 1.6316035 | 44.39819 | 358095.569 | 0.29 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 1.0598296 | 28.83943 | 232605.702 | 98.29 |
| ^1B1u | 2 | 1.1498442 | 31.28885 | 252361.620 | 98.10 |
| ^1B1u | 3 | 1.4196932 | 38.63182 | 311586.629 | 96.99 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.9759236 | 26.55623 | 214190.471 | 99.57 |
| ^3B1u | 2 | 1.0244359 | 27.87632 | 224837.683 | 99.50 |
| ^3B1u | 3 | 1.3636879 | 37.10784 | 299294.906 | 99.14 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 1.0285309 | 27.98775 | 225736.434 | 97.52 |
| ^1B2g | 2 | 1.3306606 | 36.20912 | 292046.248 | 97.70 |
| ^1B2g | 3 | 1.5774507 | 42.92462 | 346210.416 | 92.65 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 1.0207111 | 27.77496 | 224020.187 | 99.36 |
| ^3B2g | 2 | 1.2752030 | 34.70004 | 279874.710 | 99.31 |
| ^3B2g | 3 | 1.5542537 | 42.29340 | 341119.265 | 97.90 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 1.0285309 | 27.98775 | 225736.434 | 97.52 |
| ^1B3g | 2 | 1.3306606 | 36.20912 | 292046.248 | 97.70 |
| ^1B3g | 3 | 1.5774507 | 42.92462 | 346210.416 | 92.65 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 1.0207111 | 27.77496 | 224020.187 | 99.36 |
| ^3B3g | 2 | 1.2752030 | 34.70004 | 279874.710 | 99.31 |
| ^3B3g | 3 | 1.5542537 | 42.29340 | 341119.265 | 97.90 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 1.0589361 | 28.81512 | 232409.609 | 98.35 |
| ^1Au | 2 | 1.0598277 | 28.83938 | 232605.293 | 98.29 |
| ^1Au | 3 | 1.8358498 | 49.95601 | 402922.452 | 0.08 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 1.0244372 | 27.87636 | 224837.984 | 99.50 |
| ^3Au | 2 | 1.0604163 | 28.85540 | 232734.474 | 99.43 |
| ^3Au | 3 | 1.8055084 | 49.13038 | 396263.283 | 0.02 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -196.5302650110
2 ^1Ag -196.4008580614
3 ^1Ag -196.2650177446
1 ^3Ag -196.6490185037
2 ^3Ag -196.5827041429
3 ^3Ag -196.3653419929
1 ^1B3u -197.0974241401
2 ^1B3u -196.3163660558
3 ^1B3u -196.1815462775
1 ^3B3u -197.1382685028
2 ^3B3u -196.3817666098
3 ^3B3u -196.2172761745
1 ^1B2u -197.0974241401
2 ^1B2u -196.3163660558
3 ^1B2u -196.1815462775
1 ^3B2u -197.1382685028
2 ^3B2u -196.3817666098
3 ^3B2u -196.2172761745
1 ^1B1g -196.5420949855
2 ^1B1g -196.5302651097
3 ^1B1g -196.2079231598
1 ^3B1g -196.5827156685
2 ^3B1g -196.5423780911
3 ^3B1g -196.2585504135
1 ^1B1u -196.8303243235
2 ^1B1u -196.7403097367
3 ^1B1u -196.4704607380
1 ^3B1u -196.9142302912
2 ^3B1u -196.8657180262
3 ^3B1u -196.5264659512
1 ^1B2g -196.8616230136
2 ^1B2g -196.5594932683
3 ^1B2g -196.3127031585
1 ^3B2g -196.8694428092
2 ^3B2g -196.6149508749
3 ^3B2g -196.3359001484
1 ^1B3g -196.8616230136
2 ^1B3g -196.5594932683
3 ^1B3g -196.3127031585
1 ^3B3g -196.8694428092
2 ^3B3g -196.6149508749
3 ^3B3g -196.3359001484
1 ^1Au -196.8312177887
2 ^1Au -196.8303261894
3 ^1Au -196.0543041061
1 ^3Au -196.8657166547
2 ^3Au -196.8297375951
3 ^3Au -196.0846455142
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 1621.862 310.384
Date and time (Linux) : Wed Oct 9 09:46:04 2019
Host name : nazare090.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 27 minutes 2 seconds
Total wall time used in DALTON: 5 minutes 10 seconds
Date and time (Linux) : Wed Oct 9 09:46:04 2019
Host name : nazare090.cluster
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