loos/BSE-PES
1
0
Fork 0
Code Issues Pull Requests Releases Wiki Activity
9aa3b73aa9
BSE-PES/Data/diatomics/F2/DZ/f2_f2-19.out
Pierre-Francois Loos 6ff9ad3d11 revision
2020-03-20 00:05:50 +01:00

17879 lines
829 KiB
Plaintext
Raw Blame History

This file contains ambiguous Unicode characters

This file contains Unicode characters that might be confused with other characters. If you think that this is intentional, you can safely ignore this warning. Use the Escape button to reveal them.

************************************************************************
*************** Dalton - An Electronic Structure Program ***************
************************************************************************
This is output from DALTON release Dalton2017.alpha (2017)
( Web site: http://daltonprogram.org )
----------------------------------------------------------------------------
NOTE:
Dalton is an experimental code for the evaluation of molecular
properties using (MC)SCF, DFT, CI, and CC wave functions.
The authors accept no responsibility for the performance of
the code or for the correctness of the results.
The code (in whole or part) is provided under a licence and
is not to be reproduced for further distribution without
the written permission of the authors or their representatives.
See the home page "http://daltonprogram.org" for further information.
If results obtained with this code are published,
the appropriate citations would be both of:
K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
P. Dahle, E. K. Dalskov, U. Ekstroem,
T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
P. Joergensen, J. Kauczor, S. Kirpekar,
T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
and H. Agren,
"The Dalton quantum chemistry program system",
WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
and
Dalton, a Molecular Electronic Structure Program,
Release Dalton2017.alpha (2017), see http://daltonprogram.org
----------------------------------------------------------------------------
Authors in alphabetical order (major contribution(s) in parenthesis):
Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
Celestino Angeli, University of Ferrara, Italy (NEVPT2)
Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
Ove Christiansen, Aarhus University, Denmark (CC module)
Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
Paal Dahle, University of Oslo, Norway (Parallelization)
Erik K. Dalskov, UNI-C, Denmark (SOPPA)
Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
Heike Fliegl, University of Oslo, Norway (CCSD(R12))
Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
Christof Haettig, Ruhr-University Bochum, Germany (CC module)
Kasper Hald, Aarhus University, Denmark (CC module)
Asger Halkier, Aarhus University, Denmark (CC module)
Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
Alf Christian Hennum, University of Oslo, Norway (Parity violation)
Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
Maria Francesca Iozzi, University of Oslo, Norway (RPA)
Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Anders Osted, Copenhagen University, Denmark (QM/MM)
Martin J. Packer, University of Sheffield, UK (SOPPA)
Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
David P. Tew, University of Bristol, England (CCSD(R12))
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
--------------------------------------------------------------------------------
Date and time (Linux) : Wed Oct 9 09:44:54 2019
Host name : nazare089.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 1.900
*******************************************************************
*********** 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 0.95000000 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 0.9500000000
F / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -0.9500000000
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: 1.005437 0.000000
Max interatomic separation is 1.0054 Angstrom ( 1.9000 Bohr)
between atoms 2 and 1, "F _2" and "F _1".
Min YX interatomic separation is 1.0054 Angstrom ( 1.9000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: F _2 F _1 1.005437
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 9.602771 0.000000 1.000000 0.000000
IC 9.602771 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 52628.46 MHz ( 1.755496 cm-1)
@ Nuclear repulsion energy : 42.631578947368 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
-26.404829 -2.061090 -0.736824
Huckel EHT eigenvalues for symmetry : 2
-0.876919
Huckel EHT eigenvalues for symmetry : 3
-0.876919
Huckel EHT eigenvalues for symmetry : 5
-26.403944 -1.343428 -0.420285
Huckel EHT eigenvalues for symmetry : 6
-0.583081
Huckel EHT eigenvalues for symmetry : 7
-0.583081
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Oct 9 09:44:54 2019
Host name : nazare089.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 -198.072611535 3.62D+00 -1.98D+02 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.992375
@ MULPOP F _1 -0.00; F _2 -0.00;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -198.438302349 7.19D-01 -3.66D-01 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.984111
@ MULPOP F _1 0.00; F _2 0.00;
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 3 -198.458882909 2.01D-01 -2.06D-02 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.991047
@ MULPOP F _1 0.00; F _2 0.00;
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 4 -198.460512831 3.80D-02 -1.63D-03 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.988915
@ MULPOP F _1 -0.00; F _2 -0.00;
-----------------------------------------------------------------------------
@ 5 -198.460585102 3.58D-03 -7.23D-05 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.989216
@ MULPOP F _1 0.00; F _2 0.00;
-----------------------------------------------------------------------------
@ 6 -198.460585712 4.18D-04 -6.10D-07 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.989190
@ MULPOP F _1 0.00; F _2 0.00;
-----------------------------------------------------------------------------
@ 7 -198.460585723 3.22D-05 -1.08D-08 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.989191
@ MULPOP F _1 -0.00; F _2 -0.00;
-----------------------------------------------------------------------------
@ 8 -198.460585723 3.21D-06 -5.91D-11 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.989191
@ MULPOP F _1 0.00; F _2 0.00;
-----------------------------------------------------------------------------
@ 9 -198.460585723 2.57D-07 -6.25D-13 3 1 1 0 2 1 1 0
@ *** DIIS converged in 9 iterations !
@ Converged SCF energy, gradient: -198.460585722784 2.57D-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 -26.37463682 -2.16891600 -0.91905425 1.38151174 1.51332308
3.63421004 4.36776206 7.60892341
2 B3u -0.97532071 1.34162771 3.24220908
3 B2u -0.97532071 1.34162771 3.24220908
4 B1g 3.63421004
5 B1u -26.37356715 -1.34276450 0.64991680 1.36017503 2.45703495
4.11118280 5.61003545 8.38653863
6 B2g -0.52177710 1.49227449 5.05937491
7 B3g -0.52177710 1.49227449 5.05937491
8 Au 4.11118280
E(LUMO) : 0.64991680 au (symmetry 5)
- E(HOMO) : -0.52177710 au (symmetry 6)
------------------------------------------
gap : 1.17169390 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: -198.460585722784
@ Nuclear repulsion: 42.631578947368
@ Electronic energy: -241.092164670152
@ Final gradient norm: 0.000000256806
Date and time (Linux) : Wed Oct 9 09:44:54 2019
Host name : nazare089.cluster
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
File label for MO orbitals: 9Oct19 FOCKDIIS
(Only coefficients > 0.0100 are printed.)
Molecular orbitals for symmetry species 1 (Ag )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :s 0.7077 -0.0002 -0.0144 -0.0972 -0.3848 0.0000 0.1597
2 F :s 0.0043 0.6446 0.2095 -0.2971 -1.6453 0.0000 0.6550
3 F :s -0.0014 -0.1331 0.1891 0.1285 2.0243 -0.0000 -0.6005
4 F :pz -0.0021 -0.2764 0.6774 0.7639 -0.2328 -0.0000 -0.4758
5 F :pz 0.0016 0.0866 -0.0863 -1.2030 0.2180 0.0000 0.5331
6 F :dxx -0.0006 -0.0040 0.0036 0.0077 -0.0797 -0.3447 0.2270
7 F :dyy -0.0006 -0.0040 0.0036 0.0077 -0.0797 0.3447 0.2270
8 F :dzz -0.0008 0.0204 -0.0243 -0.0787 -0.1268 -0.0000 -0.3506
Orbital 8
1 F :s 0.3730
2 F :s 2.8268
3 F :s -0.9070
4 F :pz -0.0460
5 F :pz -0.0275
6 F :dxx -0.5856
7 F :dyy -0.5856
8 F :dzz -0.5073
Molecular orbitals for symmetry species 2 (B3u)
------------------------------------------------
Orbital 1 2 3
1 F :px 0.6784 -0.9388 0.1709
2 F :px -0.0558 1.0519 -0.0673
3 F :dxz -0.0335 0.0467 0.6334
Molecular orbitals for symmetry species 3 (B2u)
------------------------------------------------
Orbital 1 2 3
1 F :py 0.6784 -0.9388 0.1709
2 F :py -0.0558 1.0519 -0.0673
3 F :dyz -0.0335 0.0467 0.6334
Molecular orbitals for symmetry species 4 (B1g)
------------------------------------------------
Orbital 1
1 F :dxy 0.6895
Molecular orbitals for symmetry species 5 (B1u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :s 0.7076 0.0019 0.0221 0.0139 0.6131 0.0000 -0.1602
2 F :s 0.0035 0.6989 -0.3636 0.0504 2.3792 0.0000 -0.3472
3 F :s -0.0026 0.0954 -1.4263 -0.9568 -5.4590 -0.0000 2.2509
4 F :pz -0.0023 0.2090 0.5415 -1.0537 -0.0647 0.0000 -0.6307
5 F :pz 0.0020 -0.0565 1.1657 1.6901 1.8505 0.0000 -0.8349
6 F :dxx -0.0005 0.0026 0.0004 0.0110 0.1009 0.3631 -0.3092
7 F :dyy -0.0005 0.0026 0.0004 0.0110 0.1009 -0.3631 -0.3092
8 F :dzz -0.0002 -0.0092 0.0123 -0.0702 0.1128 -0.0000 0.5779
Orbital 8
1 F :s 0.2686
2 F :s 2.4926
3 F :s 0.7028
4 F :pz 0.2901
5 F :pz -0.7709
6 F :dxx -0.6147
7 F :dyy -0.6147
8 F :dzz -0.7444
Molecular orbitals for symmetry species 6 (B2g)
------------------------------------------------
Orbital 1 2 3
1 F :px 0.7725 -0.9068 -0.0273
2 F :px 0.0744 1.5075 -0.2591
3 F :dxz 0.0031 0.0060 0.8481
Molecular orbitals for symmetry species 7 (B3g)
------------------------------------------------
Orbital 1 2 3
1 F :py 0.7725 -0.9068 -0.0273
2 F :py 0.0744 1.5075 -0.2591
3 F :dyz 0.0031 0.0060 0.8481
Molecular orbitals for symmetry species 8 (Au )
------------------------------------------------
Orbital 1
1 F :dxy 0.7262
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 09:44:54 2019
Host name : nazare089.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 35
Number of t2 amplitudes : 2582
Total number of amplitudes in ccsd : 2617
Iter. 1: Coupled cluster MP2 energy : -198.8225374770483995
Iter. 1: Coupled cluster CC2 energy : -198.8224937830277099
Iter. 2: Coupled cluster CC2 energy : -198.8236361514245516
Iter. 3: Coupled cluster CC2 energy : -198.8237081636208359
Iter. 4: Coupled cluster CC2 energy : -198.8237049339048497
Iter. 5: Coupled cluster CC2 energy : -198.8237050640445887
Iter. 6: Coupled cluster CC2 energy : -198.8237051818248062
Iter. 7: Coupled cluster CC2 energy : -198.8237051800234951
CC2 energy converged to within 0.10D-07 is -198.823705180023
Final 2-norm of the CC vector function: 1.51371728D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -198.4605857228
Total MP2 energy: -198.8225374770
Total CC2 energy: -198.8237051800
+--------------------------------------------+
! 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. 26
Start vector guessed from diagonal
... selected element no. 34
Start vector guessed from diagonal
... selected element no. 32
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.3981172211 38.0447048726
2 1.4811719965 40.3047402767
3 1.5988257257 43.5062611069
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -197.425587958972784
@@ 1 2 -197.342533183563063
@@ 1 3 -197.224879454319023
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 38.0447 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4481 %
Double Excitation Contribution : 3.5519 %
||T1||/||T2|| : 5.2109
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 2 | 26 | | 0.956422 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 17 17 | 783 | -0.038931 |
| 5 5 7 7 | 1 1 1 1 | 18 18 | 1077 | -0.038931 |
| 5 5 1 1 | 1 1 3 3 | 13 13 | 1364 | 0.062755 |
| 5 5 1 1 | 2 1 3 3 | 14 13 | 1377 | -0.062257 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9621
Printed all single excitations greater than 0.196416
Printed all double excitations greater than 0.037693
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 40.3047 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3583 %
Double Excitation Contribution : 1.6417 %
||T1||/||T2|| : 7.7403
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 | | -0.691873 |
| 7 7 | 1 1 | 34 | | 0.691873 |
+-----------------------------------------------------------------------------+
| 3 6 7 2 | 1 1 1 1 | 35 19 | 1887 | 0.029439 |
| 2 7 6 3 | 1 1 1 1 | 33 21 | 1822 | -0.029439 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9793
Printed all single excitations greater than 0.198351
Printed all double excitations greater than 0.025626
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 43.5063 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7993 %
Double Excitation Contribution : 3.2007 %
||T1||/||T2|| : 5.4994
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 | | 0.250926 |
| 2 2 | 1 1 | 16 | | -0.249498 |
| 3 3 | 1 1 | 18 | | -0.249498 |
| 6 6 | 1 1 | 32 | | 0.615038 |
| 7 7 | 1 1 | 34 | | 0.615038 |
+-----------------------------------------------------------------------------+
| 2 5 6 1 | 1 1 1 3 | 33 13 | 1814 | -0.042613 |
| 3 5 7 1 | 1 1 1 3 | 35 13 | 1881 | -0.042613 |
| 3 2 7 6 | 1 1 1 1 | 35 33 | 1901 | 0.059304 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9753
Printed all single excitations greater than 0.196773
Printed all double excitations greater than 0.035781
--------------------------
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. 26
Start vector guessed from diagonal
... selected element no. 34
Start vector guessed from diagonal
... selected element no. 32
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.2918987607 35.1543535387
2 1.3885120753 37.7833355625
3 1.4253377778 38.7854139013
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -197.531806419288273
@@ 1 2 -197.435193104673488
@@ 1 3 -197.398367402200307
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 35.1544 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3903 %
Double Excitation Contribution (+/-): 0.1822 % / 0.4275 %
||T1||/||T2|| : 12.7681
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 2 | 26 | | 0.809568 |
| 6 6 | 1 1 | 32 | | 0.357169 |
| 7 7 | 1 1 | 34 | | 0.357169 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 3 2 | 13 7 | (-) 1358 | 0.016075 |
| 5 5 1 1 | 2 1 3 3 | 14 13 | (-) 1377 | -0.016849 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9545
Printed all single excitations greater than 0.199389
Printed all double excitations greater than 0.015616
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 37.7833 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4230 %
Double Excitation Contribution (+/-): 0.1742 % / 0.4027 %
||T1||/||T2|| : 13.1272
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 | | 0.203359 |
| 3 3 | 1 1 | 18 | | 0.203359 |
| 5 5 | 1 2 | 26 | | -0.530781 |
| 6 6 | 1 1 | 32 | | 0.540905 |
| 7 7 | 1 1 | 34 | | 0.540905 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 2 1 2 3 | 27 11 | (+) 362 | -0.003480 |
| 5 1 5 1 | 2 1 2 3 | 27 11 | (-) 362 | 0.006316 |
| 5 1 5 1 | 1 2 2 3 | 26 12 | (+) 337 | -0.005870 |
| 5 1 5 1 | 1 2 2 3 | 26 12 | (-) 337 | -0.003946 |
| 5 1 5 1 | 2 2 2 3 | 27 12 | (+) 363 | 0.003476 |
| 5 1 5 1 | 2 2 2 3 | 27 12 | (-) 363 | -0.003143 |
| 5 1 5 1 | 1 4 2 3 | 26 14 | (+) 339 | 0.004205 |
| 5 1 5 1 | 2 4 2 3 | 27 14 | (+) 365 | -0.004283 |
| 6 1 6 1 | 1 1 1 3 | 32 11 | (+) 507 | 0.003455 |
| 6 1 6 1 | 1 1 1 3 | 32 11 | (-) 507 | -0.003713 |
| 7 1 7 1 | 1 1 1 3 | 34 11 | (+) 572 | 0.003455 |
| 7 1 7 1 | 1 1 1 3 | 34 11 | (-) 572 | -0.003713 |
| 5 2 5 2 | 2 1 2 1 | 27 16 | (+) 367 | 0.004959 |
| 5 2 5 2 | 2 1 2 1 | 27 16 | (-) 367 | -0.005865 |
| 5 2 5 2 | 1 2 2 1 | 26 17 | (-) 342 | 0.003840 |
| 6 2 6 2 | 1 1 1 1 | 32 16 | (-) 512 | 0.004322 |
| 6 2 6 2 | 1 2 1 1 | 32 17 | (+) 513 | -0.003610 |
| 7 2 7 2 | 1 1 1 1 | 34 16 | (+) 577 | -0.005539 |
| 7 2 7 2 | 1 1 1 1 | 34 16 | (-) 577 | 0.003461 |
| 5 3 5 3 | 2 1 2 1 | 27 18 | (+) 369 | 0.004959 |
| 5 3 5 3 | 2 1 2 1 | 27 18 | (-) 369 | -0.005865 |
| 5 3 5 3 | 1 2 2 1 | 26 19 | (-) 344 | 0.003840 |
| 6 3 6 3 | 1 1 1 1 | 32 18 | (+) 514 | -0.005539 |
| 6 3 6 3 | 1 1 1 1 | 32 18 | (-) 514 | 0.003461 |
| 7 3 7 3 | 1 1 1 1 | 34 18 | (-) 579 | 0.004322 |
| 7 3 7 3 | 1 2 1 1 | 34 19 | (+) 580 | -0.003610 |
| 6 5 6 5 | 1 1 1 2 | 32 26 | (-) 522 | 0.003270 |
| 6 5 6 5 | 2 1 1 2 | 33 26 | (-) 554 | -0.003551 |
| 6 5 6 5 | 1 2 1 2 | 32 27 | (+) 523 | 0.004129 |
| 6 5 6 5 | 1 2 1 2 | 32 27 | (-) 523 | 0.009011 |
| 6 5 6 5 | 1 3 1 2 | 32 28 | (+) 524 | 0.004509 |
| 7 5 7 5 | 1 1 1 2 | 34 26 | (-) 587 | 0.003270 |
| 7 5 7 5 | 2 1 1 2 | 35 26 | (-) 621 | -0.003551 |
| 7 5 7 5 | 1 2 1 2 | 34 27 | (+) 588 | 0.004129 |
| 7 5 7 5 | 1 2 1 2 | 34 27 | (-) 588 | 0.009011 |
| 7 5 7 5 | 1 3 1 2 | 34 28 | (+) 589 | 0.004509 |
| 7 6 7 6 | 1 1 1 1 | 34 32 | (+) 593 | -0.010215 |
| 6 2 5 1 | 1 2 2 3 | 15 6 | (-) 741 | -0.004873 |
| 5 2 6 1 | 1 1 1 2 | 17 3 | (+) 769 | -0.007173 |
| 5 2 6 1 | 1 1 1 2 | 17 3 | (-) 769 | -0.004547 |
| 5 2 6 1 | 1 2 1 2 | 17 4 | (+) 770 | 0.004347 |
| 5 2 6 1 | 1 1 1 3 | 17 5 | (+) 771 | -0.003511 |
| 5 2 6 1 | 1 2 1 3 | 17 6 | (-) 772 | 0.007143 |
| 6 1 5 2 | 1 2 2 1 | 15 8 | (+) 743 | 0.004675 |
| 6 1 5 2 | 1 3 2 1 | 15 9 | (-) 744 | 0.004488 |
| 5 1 6 2 | 1 1 1 1 | 17 7 | (-) 773 | 0.003859 |
| 5 1 6 2 | 1 3 1 1 | 17 9 | (-) 775 | -0.005840 |
| 6 4 5 3 | 1 1 2 1 | 15 12 | (-) 747 | -0.004488 |
| 5 4 6 3 | 1 1 1 1 | 17 12 | (-) 778 | 0.005840 |
| 5 6 6 5 | 1 1 1 2 | 17 15 | (-) 781 | -0.007872 |
| 5 6 6 5 | 4 1 1 2 | 20 15 | (-) 835 | 0.004876 |
| 8 6 7 5 | 1 1 1 2 | 23 15 | (-) 898 | 0.004876 |
| 5 5 6 6 | 4 1 1 1 | 20 17 | (-) 837 | -0.005426 |
| 8 5 7 6 | 1 1 1 1 | 23 17 | (-) 900 | -0.005426 |
| 7 3 5 1 | 1 2 2 3 | 15 6 | (-) 1017 | -0.004873 |
| 5 3 7 1 | 1 1 1 2 | 18 3 | (+) 1062 | -0.007173 |
| 5 3 7 1 | 1 1 1 2 | 18 3 | (-) 1062 | -0.004547 |
| 5 3 7 1 | 1 2 1 2 | 18 4 | (+) 1063 | 0.004347 |
| 5 3 7 1 | 1 1 1 3 | 18 5 | (+) 1064 | -0.003511 |
| 5 3 7 1 | 1 2 1 3 | 18 6 | (-) 1065 | 0.007143 |
| 7 4 5 2 | 1 1 2 1 | 15 7 | (-) 1018 | -0.004488 |
| 5 4 7 2 | 1 1 1 1 | 18 7 | (-) 1066 | 0.005840 |
| 7 1 5 3 | 1 2 2 1 | 15 9 | (+) 1020 | 0.004675 |
| 7 1 5 3 | 1 3 2 1 | 15 10 | (-) 1021 | -0.004488 |
| 5 1 7 3 | 1 1 1 1 | 18 8 | (-) 1067 | 0.003859 |
| 5 1 7 3 | 1 3 1 1 | 18 10 | (-) 1069 | 0.005840 |
| 8 7 6 5 | 1 1 1 2 | 17 15 | (-) 1057 | 0.004876 |
| 5 7 7 5 | 1 1 1 2 | 18 15 | (-) 1074 | -0.007872 |
| 5 7 7 5 | 4 1 1 2 | 21 15 | (-) 1131 | -0.004876 |
| 5 8 7 6 | 1 1 1 1 | 18 17 | (-) 1076 | 0.005426 |
| 5 5 7 7 | 4 1 1 1 | 21 18 | (-) 1134 | 0.005426 |
| 6 3 7 2 | 1 1 1 1 | 12 4 | (+) 1252 | 0.004022 |
| 7 2 6 3 | 1 1 1 1 | 10 6 | (+) 1233 | 0.004022 |
| 5 5 1 1 | 1 1 3 2 | 13 7 | (-) 1358 | -0.011412 |
| 5 5 1 1 | 2 1 3 2 | 14 7 | (+) 1371 | 0.005790 |
| 5 5 1 1 | 2 1 3 2 | 14 7 | (-) 1371 | 0.007916 |
| 5 5 1 1 | 2 1 3 3 | 14 13 | (-) 1377 | 0.012491 |
| 6 5 2 1 | 1 1 1 2 | 19 7 | (-) 1451 | 0.009800 |
| 6 5 2 1 | 1 2 1 2 | 19 8 | (-) 1452 | -0.003394 |
| 6 5 2 1 | 1 1 1 3 | 19 13 | (+) 1457 | 0.012699 |
| 6 5 2 1 | 1 2 1 3 | 19 14 | (+) 1458 | -0.008121 |
| 6 5 2 1 | 1 2 1 3 | 19 14 | (-) 1458 | 0.007174 |
| 7 5 3 1 | 1 1 1 2 | 21 7 | (-) 1490 | 0.009800 |
| 7 5 3 1 | 1 2 1 2 | 21 8 | (-) 1491 | -0.003394 |
| 7 5 3 1 | 1 1 1 3 | 21 13 | (+) 1496 | 0.012699 |
| 7 5 3 1 | 1 2 1 3 | 21 14 | (+) 1497 | -0.008121 |
| 7 5 3 1 | 1 2 1 3 | 21 14 | (-) 1497 | 0.007174 |
| 1 5 5 1 | 2 1 2 2 | 29 7 | (-) 1686 | 0.005424 |
| 1 5 5 1 | 2 1 2 3 | 29 13 | (-) 1692 | 0.005071 |
| 1 5 5 1 | 4 1 2 3 | 31 13 | (-) 1751 | 0.004071 |
| 1 5 5 1 | 1 2 2 3 | 28 14 | (-) 1665 | 0.003568 |
| 1 5 5 1 | 4 2 2 3 | 31 14 | (-) 1752 | -0.003892 |
| 2 5 6 1 | 1 1 1 2 | 33 7 | (-) 1808 | 0.003355 |
| 2 5 6 1 | 2 1 1 2 | 34 7 | (-) 1841 | -0.003534 |
| 2 5 6 1 | 1 1 1 3 | 33 13 | (-) 1814 | 0.015058 |
| 2 5 6 1 | 2 1 1 3 | 34 13 | (-) 1847 | -0.007684 |
| 2 5 6 1 | 1 2 1 3 | 33 14 | (-) 1815 | -0.005288 |
| 3 5 7 1 | 1 1 1 2 | 35 7 | (-) 1875 | 0.003355 |
| 3 5 7 1 | 2 1 1 2 | 36 7 | (-) 1910 | -0.003534 |
| 3 5 7 1 | 1 1 1 3 | 35 13 | (-) 1881 | 0.015058 |
| 3 5 7 1 | 2 1 1 3 | 36 13 | (-) 1916 | -0.007684 |
| 3 5 7 1 | 1 2 1 3 | 35 14 | (-) 1882 | -0.005288 |
| 7 6 3 2 | 1 1 1 1 | 21 19 | (+) 1502 | -0.007826 |
| 1 6 5 2 | 1 1 2 1 | 28 19 | (-) 1670 | 0.003441 |
| 1 6 5 2 | 2 1 2 1 | 29 19 | (-) 1698 | -0.003433 |
| 2 6 6 2 | 1 1 1 1 | 33 19 | (-) 1820 | -0.009680 |
| 2 6 6 2 | 2 1 1 1 | 34 19 | (-) 1853 | 0.003959 |
| 3 6 7 2 | 1 1 1 1 | 35 19 | (-) 1887 | -0.008429 |
| 3 6 7 2 | 2 1 1 1 | 36 19 | (-) 1922 | 0.003362 |
| 1 7 5 3 | 1 1 2 1 | 28 21 | (-) 1672 | 0.003441 |
| 1 7 5 3 | 2 1 2 1 | 29 21 | (-) 1700 | -0.003433 |
| 2 7 6 3 | 1 1 1 1 | 33 21 | (-) 1822 | -0.008429 |
| 2 7 6 3 | 2 1 1 1 | 34 21 | (-) 1855 | 0.003362 |
| 3 7 7 3 | 1 1 1 1 | 35 21 | (-) 1889 | -0.009680 |
| 3 7 7 3 | 2 1 1 1 | 36 21 | (-) 1924 | 0.003959 |
| 3 2 7 6 | 1 1 1 1 | 35 33 | (+) 1901 | 0.006290 |
| 5 6 2 1 | 1 1 1 2 | 7 3 | (-) 1963 | -0.004173 |
| 2 5 5 2 | 1 1 2 1 | 16 7 | (-) 2066 | 0.005100 |
| 5 7 3 1 | 1 1 1 2 | 8 3 | (-) 2246 | -0.004173 |
| 3 5 5 3 | 1 1 2 1 | 16 8 | (-) 2343 | 0.005100 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9768
Printed all single excitations greater than 0.199422
Printed all double excitations greater than 0.003038
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 38.7854 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5197 %
Double Excitation Contribution (+/-): 0.1542 % / 0.3262 %
||T1||/||T2|| : 14.3941
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 | | 0.201367 |
| 3 3 | 1 1 | 18 | | -0.201367 |
| 6 6 | 1 1 | 32 | | 0.675969 |
| 7 7 | 1 1 | 34 | | -0.675969 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 34 32 | (-) 593 | -0.014731 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9976
Printed all single excitations greater than 0.199519
Printed all double excitations greater than 0.013861
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2254
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 17
Start vector guessed from diagonal
... selected element no. 18
Start vector guessed from diagonal
... selected element no. 5
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6083682763 16.5545429069
2 1.2660770450 34.4517089109
3 1.7331351250 47.1610057733
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -198.215336903749034
@@ 2 2 -197.557628135024459
@@ 2 3 -197.090570055055792
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.5545 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0663 %
Double Excitation Contribution : 1.9337 %
||T1||/||T2|| : 7.1214
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 | | 0.971942 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 2 3 3 2 | 6 28 | 627 | -0.028738 |
| 2 5 5 1 | 1 4 2 2 | 16 10 | 1327 | -0.037097 |
| 1 5 6 1 | 5 4 1 2 | 22 10 | 1333 | 0.036277 |
| 1 5 6 1 | 2 5 1 2 | 19 11 | 1353 | -0.031864 |
| 1 5 6 1 | 4 5 1 2 | 21 11 | 1355 | -0.032081 |
| 4 5 7 1 | 1 4 1 2 | 23 10 | 1334 | -0.038904 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9756
Printed all single excitations greater than 0.198057
Printed all double excitations greater than 0.027812
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 34.4517 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0475 %
Double Excitation Contribution : 2.9525 %
||T1||/||T2|| : 5.7332
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 | | 0.963155 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 1 1 1 2 | 1 26 | 576 | -0.037367 |
| 2 5 1 5 | 1 1 2 2 | 3 26 | 578 | -0.035959 |
| 1 5 2 5 | 5 1 1 2 | 11 26 | 586 | -0.036611 |
| 5 5 6 5 | 3 6 1 1 | 19 25 | 571 | 0.040471 |
| 5 5 6 5 | 1 1 1 2 | 17 26 | 592 | -0.052292 |
| 5 5 6 5 | 3 1 1 2 | 19 26 | 594 | -0.046858 |
| 8 5 3 1 | 1 6 1 2 | 13 12 | 1370 | -0.037136 |
| 6 1 1 5 | 2 1 2 2 | 4 28 | 1729 | 0.038142 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9701
Printed all single excitations greater than 0.197025
Printed all double excitations greater than 0.034366
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 47.1610 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1587 %
Double Excitation Contribution : 1.8413 %
||T1||/||T2|| : 7.3014
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 | | 0.985454 |
+-----------------------------------------------------------------------------+
| 1 5 6 1 | 2 1 1 2 | 19 7 | 1261 | -0.032258 |
| 6 1 1 5 | 1 3 1 1 | 1 25 | 1657 | 0.045657 |
| 6 1 1 5 | 2 3 1 1 | 2 25 | 1658 | -0.039412 |
| 1 1 6 5 | 4 3 1 1 | 21 25 | 1677 | -0.027390 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9882
Printed all single excitations greater than 0.198150
Printed all double excitations greater than 0.027139
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 4485
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 17
Start vector guessed from diagonal
... selected element no. 18
Start vector guessed from diagonal
... selected element no. 5
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5386397667 14.6571336418
2 1.2363914078 33.6439216311
3 1.7038916115 46.3652492917
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -198.285065413346587
@@ 2 2 -197.587313772240094
@@ 2 3 -197.119813568557390
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.6571 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3654 %
Double Excitation Contribution (+/-): 0.1922 % / 0.4424 %
||T1||/||T2|| : 12.5137
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 | | 0.973385 |
| 5 6 | 2 1 | 18 | | -0.207418 |
+-----------------------------------------------------------------------------+
| 1 5 6 1 | 5 4 1 2 | 22 10 | (-) 1333 | -0.018979 |
| 1 5 6 1 | 2 5 1 2 | 19 11 | (-) 1353 | 0.021323 |
| 4 5 7 1 | 1 4 1 2 | 23 10 | (-) 1334 | 0.019164 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9958
Printed all single excitations greater than 0.199364
Printed all double excitations greater than 0.015932
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 33.6439 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0436 %
Double Excitation Contribution (+/-): 0.2946 % / 0.6618 %
||T1||/||T2|| : 10.1766
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 | | 0.963438 |
+-----------------------------------------------------------------------------+
| 5 5 6 5 | 3 6 1 1 | 19 25 | (-) 571 | -0.019981 |
| 5 5 6 5 | 1 1 1 2 | 17 26 | (-) 592 | 0.021806 |
| 5 5 6 5 | 3 1 1 2 | 19 26 | (+) 594 | -0.020969 |
| 5 5 6 5 | 3 1 1 2 | 19 26 | (-) 594 | 0.023125 |
| 5 5 2 1 | 6 6 1 2 | 12 12 | (+) 1369 | 0.020949 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9646
Printed all single excitations greater than 0.199041
Printed all double excitations greater than 0.019559
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 46.3652 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4340 %
Double Excitation Contribution (+/-): 0.1727 % / 0.3933 %
||T1||/||T2|| : 13.2542
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 | | 0.969114 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 3 3 2 | 5 8 | (+) 166 | -0.015379 |
| 1 1 2 1 | 5 3 1 2 | 11 8 | (+) 172 | -0.016736 |
| 6 1 1 5 | 1 3 1 1 | 1 25 | (-) 1657 | -0.018115 |
| 6 1 1 5 | 2 3 1 1 | 2 25 | (-) 1658 | 0.018429 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9697
Printed all single excitations greater than 0.199433
Printed all double excitations greater than 0.015047
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2254
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 18
Start vector guessed from diagonal
... selected element no. 19
Start vector guessed from diagonal
... selected element no. 5
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6083682763 16.5545429069
2 1.2660770450 34.4517089109
3 1.7331351250 47.1610057733
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -198.215336903749034
@@ 3 2 -197.557628135024459
@@ 3 3 -197.090570055055821
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.5545 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0663 %
Double Excitation Contribution : 1.9337 %
||T1||/||T2|| : 7.1214
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 | | 0.971942 |
+-----------------------------------------------------------------------------+
| 5 5 7 5 | 3 4 1 2 | 20 29 | 664 | -0.028738 |
| 7 5 1 1 | 2 6 3 2 | 6 12 | 1363 | -0.037097 |
| 5 5 3 1 | 5 6 1 2 | 12 12 | 1369 | 0.036277 |
| 5 5 3 1 | 6 6 1 2 | 13 12 | 1370 | -0.038904 |
| 5 5 3 1 | 2 1 1 3 | 9 13 | 1389 | -0.032081 |
| 5 5 3 1 | 4 1 1 3 | 11 13 | 1391 | -0.031864 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9756
Printed all single excitations greater than 0.198057
Printed all double excitations greater than 0.027812
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 34.4517 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0475 %
Double Excitation Contribution : 2.9525 %
||T1||/||T2|| : 5.7332
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 | | 0.963155 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 2 3 3 2 | 6 28 | 627 | -0.046858 |
| 1 5 3 5 | 1 2 1 2 | 8 27 | 606 | 0.040471 |
| 1 5 3 5 | 1 3 1 2 | 8 28 | 629 | -0.052292 |
| 7 5 5 5 | 1 2 1 2 | 13 27 | 611 | -0.035959 |
| 7 5 5 5 | 1 2 2 2 | 15 27 | 613 | -0.037367 |
| 5 5 7 5 | 6 2 1 2 | 23 27 | 621 | -0.036611 |
| 7 5 1 1 | 1 2 2 3 | 3 14 | 1406 | -0.037136 |
| 3 1 5 5 | 2 2 2 2 | 17 29 | 1765 | 0.038142 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9701
Printed all single excitations greater than 0.197025
Printed all double excitations greater than 0.034366
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 47.1610 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1587 %
Double Excitation Contribution : 1.8413 %
||T1||/||T2|| : 7.3014
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 | | 0.985454 |
+-----------------------------------------------------------------------------+
| 1 5 7 1 | 1 1 1 2 | 19 7 | 1261 | -0.032258 |
| 7 1 1 5 | 1 3 1 1 | 1 25 | 1657 | 0.045657 |
| 7 1 1 5 | 2 3 1 1 | 2 25 | 1658 | -0.039412 |
| 1 1 7 5 | 5 3 1 1 | 23 25 | 1679 | -0.027390 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9882
Printed all single excitations greater than 0.198150
Printed all double excitations greater than 0.027139
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 4485
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 18
Start vector guessed from diagonal
... selected element no. 19
Start vector guessed from diagonal
... selected element no. 5
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5386397667 14.6571336418
2 1.2363914078 33.6439216311
3 1.7038916115 46.3652492917
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -198.285065413346587
@@ 3 2 -197.587313772240066
@@ 3 3 -197.119813568557419
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.6571 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3654 %
Double Excitation Contribution (+/-): 0.1922 % / 0.4424 %
||T1||/||T2|| : 12.5137
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 | | 0.973385 |
| 5 7 | 2 1 | 19 | | -0.207418 |
+-----------------------------------------------------------------------------+
| 5 5 3 1 | 5 6 1 2 | 12 12 | (-) 1369 | -0.018979 |
| 5 5 3 1 | 6 6 1 2 | 13 12 | (-) 1370 | 0.019164 |
| 5 5 3 1 | 4 1 1 3 | 11 13 | (-) 1391 | 0.021323 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9958
Printed all single excitations greater than 0.199364
Printed all double excitations greater than 0.015932
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 33.6439 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0436 %
Double Excitation Contribution (+/-): 0.2946 % / 0.6618 %
||T1||/||T2|| : 10.1766
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 | | 0.963438 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 2 3 3 2 | 6 28 | (-) 627 | 0.023125 |
| 1 5 3 5 | 1 2 1 2 | 8 27 | (-) 606 | -0.019981 |
| 1 5 3 5 | 1 3 1 2 | 8 28 | (-) 629 | 0.021806 |
| 7 5 6 6 | 1 5 1 1 | 10 21 | (+) 1075 | 0.020969 |
| 7 5 1 1 | 2 2 1 3 | 2 14 | (+) 1405 | 0.020949 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9646
Printed all single excitations greater than 0.199041
Printed all double excitations greater than 0.019559
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 46.3652 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4340 %
Double Excitation Contribution (+/-): 0.1727 % / 0.3933 %
||T1||/||T2|| : 13.2542
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 | | 0.969114 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 3 3 2 | 5 8 | (+) 166 | -0.015379 |
| 7 1 5 1 | 1 3 1 2 | 13 8 | (+) 174 | -0.016736 |
| 7 1 1 5 | 1 3 1 1 | 1 25 | (-) 1657 | -0.018115 |
| 7 1 1 5 | 2 3 1 1 | 2 25 | (-) 1658 | 0.018429 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9697
Printed all single excitations greater than 0.199433
Printed all double excitations greater than 0.015047
*******************************************************************************
--------------------------
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 1.4699011032 39.9980436696
2 1.4811720978 40.3047430344
3 1.7434266805 47.4410532451
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -197.353804076831068
@@ 4 2 -197.342533082221991
@@ 4 3 -197.080278499518158
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 39.9980 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3671 %
Double Excitation Contribution : 1.6329 %
||T1||/||T2|| : 7.7616
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 | | -0.687100 |
| 7 6 | 1 1 | 10 | | 0.687103 |
+-----------------------------------------------------------------------------+
| 7 2 5 1 | 1 2 2 3 | 15 6 | 130 | -0.010028 |
| 5 2 7 1 | 2 2 1 3 | 19 6 | 134 | 0.005471 |
| 7 1 5 2 | 1 1 2 1 | 15 7 | 153 | -0.008917 |
| 7 1 5 2 | 1 4 2 1 | 15 10 | 222 | -0.008917 |
| 5 1 7 2 | 2 1 1 1 | 19 7 | 157 | 0.005599 |
| 5 1 7 2 | 2 4 1 1 | 19 10 | 226 | 0.005599 |
| 3 6 1 5 | 2 1 3 2 | 6 15 | 328 | 0.010028 |
| 1 6 3 5 | 2 1 1 2 | 9 15 | 331 | -0.008917 |
| 1 6 3 5 | 5 1 1 2 | 12 15 | 334 | 0.008917 |
| 8 6 6 5 | 1 1 1 2 | 17 15 | 339 | -0.008751 |
| 5 6 7 5 | 3 1 1 2 | 20 15 | 342 | 0.010282 |
| 5 6 7 5 | 6 1 1 2 | 23 15 | 345 | 0.010282 |
| 3 5 1 6 | 2 4 3 1 | 6 20 | 443 | -0.005471 |
| 1 5 3 6 | 2 4 1 1 | 9 20 | 446 | 0.005599 |
| 1 5 3 6 | 5 4 1 1 | 12 20 | 449 | -0.005599 |
| 7 5 5 6 | 1 1 2 1 | 15 17 | 383 | -0.010281 |
| 7 5 5 6 | 1 2 2 1 | 15 18 | 406 | 0.008751 |
| 7 5 5 6 | 1 5 2 1 | 15 21 | 475 | 0.010281 |
| 8 5 6 6 | 1 1 1 1 | 17 17 | 385 | -0.006117 |
| 8 5 6 6 | 1 4 1 1 | 17 20 | 454 | 0.005237 |
| 8 5 6 6 | 1 5 1 1 | 17 21 | 477 | 0.006117 |
| 5 5 7 6 | 2 1 1 1 | 19 17 | 387 | 0.006464 |
| 5 5 7 6 | 2 2 1 1 | 19 18 | 410 | -0.005237 |
| 5 5 7 6 | 3 2 1 1 | 20 18 | 411 | 0.006117 |
| 5 5 7 6 | 6 2 1 1 | 23 18 | 414 | 0.006117 |
| 5 5 7 6 | 3 4 1 1 | 20 20 | 457 | -0.006464 |
| 5 5 7 6 | 6 4 1 1 | 23 20 | 460 | -0.006464 |
| 5 5 7 6 | 2 5 1 1 | 19 21 | 479 | -0.006464 |
| 4 5 1 5 | 1 6 2 1 | 2 25 | 843 | 0.005943 |
| 4 5 1 5 | 1 1 1 2 | 1 26 | 855 | 0.010398 |
| 4 5 1 5 | 1 1 2 2 | 2 26 | 856 | -0.008638 |
| 4 5 1 5 | 1 2 3 2 | 3 27 | 870 | -0.008891 |
| 4 5 1 5 | 1 6 2 2 | 2 31 | 921 | 0.005345 |
| 3 5 2 5 | 1 2 1 2 | 4 27 | 871 | -0.005816 |
| 3 5 2 5 | 2 2 1 2 | 5 27 | 872 | 0.005641 |
| 2 5 3 5 | 1 1 1 2 | 6 26 | 860 | -0.015509 |
| 2 5 3 5 | 1 2 1 2 | 6 27 | 873 | 0.005943 |
| 2 5 3 5 | 1 6 1 2 | 6 31 | 925 | -0.010398 |
| 2 5 3 5 | 2 6 1 2 | 7 31 | 926 | 0.008638 |
| 8 5 5 5 | 1 1 1 2 | 8 26 | 862 | -0.012780 |
| 8 5 5 5 | 1 2 2 2 | 9 27 | 876 | -0.017161 |
| 7 5 6 5 | 1 6 1 1 | 10 25 | 851 | -0.005345 |
| 7 5 6 5 | 2 2 1 2 | 11 27 | 878 | -0.017161 |
| 7 5 6 5 | 2 6 1 2 | 11 31 | 930 | 0.012780 |
| 6 5 7 5 | 2 5 1 1 | 13 24 | 841 | -0.005943 |
| 6 5 7 5 | 2 6 1 2 | 13 31 | 932 | 0.015509 |
| 4 6 1 6 | 1 2 1 1 | 1 33 | 946 | 0.017160 |
| 4 6 1 6 | 1 2 3 1 | 3 33 | 948 | 0.017160 |
| 8 6 5 6 | 1 1 1 1 | 8 32 | 940 | 0.008891 |
| 8 6 5 6 | 1 1 2 1 | 9 32 | 941 | 0.005816 |
| 7 6 6 6 | 1 1 1 1 | 10 32 | 942 | -0.005641 |
| 7 6 6 6 | 2 1 1 1 | 11 32 | 943 | 0.005943 |
| 8 6 2 1 | 1 1 1 2 | 7 3 | 1037 | -0.006000 |
| 3 6 5 1 | 2 1 2 3 | 17 5 | 1093 | 0.005516 |
| 1 6 7 1 | 2 1 1 2 | 20 3 | 1050 | -0.006500 |
| 1 6 7 1 | 5 1 1 2 | 23 3 | 1053 | 0.006500 |
| 7 5 1 2 | 1 2 2 1 | 3 8 | 1148 | 0.006000 |
| 7 2 1 5 | 1 2 3 2 | 5 17 | 1357 | -0.005516 |
| 7 1 1 6 | 1 1 2 1 | 3 18 | 1378 | -0.006500 |
| 7 1 1 6 | 1 4 2 1 | 3 21 | 1447 | -0.006500 |
| 1 1 7 6 | 1 1 1 1 | 19 18 | 1394 | -0.005784 |
| 1 1 7 6 | 2 3 1 1 | 20 20 | 1441 | -0.005784 |
| 1 1 7 6 | 5 3 1 1 | 23 20 | 1444 | 0.005784 |
| 1 1 7 6 | 1 4 1 1 | 19 21 | 1463 | -0.005784 |
| 8 5 1 1 | 1 6 1 2 | 1 12 | 1657 | 0.009350 |
| 8 5 1 1 | 1 5 1 3 | 1 17 | 1722 | 0.012836 |
| 7 5 2 1 | 1 4 1 2 | 4 10 | 1634 | 0.022705 |
| 7 5 2 1 | 2 4 1 2 | 5 10 | 1635 | -0.024132 |
| 7 5 2 1 | 2 3 1 3 | 5 15 | 1700 | 0.017247 |
| 7 5 2 1 | 1 4 1 3 | 4 16 | 1712 | 0.014315 |
| 7 5 2 1 | 2 5 1 3 | 5 17 | 1726 | 0.020441 |
| 6 5 3 1 | 2 5 1 2 | 7 11 | 1650 | -0.012836 |
| 6 5 3 1 | 1 3 1 3 | 6 15 | 1701 | -0.007144 |
| 6 5 3 1 | 2 3 1 3 | 7 15 | 1702 | -0.006341 |
| 6 5 3 1 | 1 4 1 3 | 6 16 | 1714 | 0.014315 |
| 6 5 3 1 | 1 5 1 3 | 6 17 | 1727 | -0.009350 |
| 6 5 3 1 | 2 5 1 3 | 7 17 | 1728 | 0.023109 |
| 4 5 5 1 | 1 5 1 3 | 8 17 | 1729 | -0.010865 |
| 3 5 6 1 | 2 3 1 2 | 11 9 | 1628 | -0.017247 |
| 3 5 6 1 | 1 4 1 2 | 10 10 | 1640 | -0.014314 |
| 3 5 6 1 | 2 5 1 2 | 11 11 | 1654 | -0.023109 |
| 3 5 6 1 | 2 3 1 3 | 11 15 | 1706 | -0.022705 |
| 2 5 7 1 | 1 3 1 2 | 12 9 | 1629 | 0.007144 |
| 2 5 7 1 | 2 3 1 2 | 13 9 | 1630 | 0.006341 |
| 2 5 7 1 | 1 4 1 2 | 12 10 | 1642 | -0.014314 |
| 2 5 7 1 | 1 5 1 2 | 12 11 | 1655 | 0.010865 |
| 2 5 7 1 | 2 5 1 2 | 13 11 | 1656 | -0.020441 |
| 2 5 7 1 | 1 3 1 3 | 12 15 | 1707 | 0.024132 |
| 8 1 1 5 | 1 1 2 2 | 2 28 | 1866 | 0.007128 |
| 8 1 1 5 | 1 5 1 2 | 1 32 | 1917 | 0.005182 |
| 7 1 2 5 | 2 5 1 1 | 5 27 | 1856 | 0.009451 |
| 6 1 3 5 | 1 4 1 1 | 6 26 | 1844 | 0.011112 |
| 6 1 3 5 | 2 4 1 1 | 7 26 | 1845 | -0.005182 |
| 6 1 3 5 | 2 5 1 1 | 7 27 | 1858 | 0.006784 |
| 6 1 3 5 | 1 1 1 2 | 6 28 | 1870 | 0.013895 |
| 6 1 3 5 | 2 1 1 2 | 7 28 | 1871 | -0.006653 |
| 6 1 3 5 | 1 5 1 2 | 6 32 | 1922 | 0.020702 |
| 6 1 3 5 | 2 5 1 2 | 7 32 | 1923 | -0.015989 |
| 4 1 5 5 | 1 1 1 2 | 8 28 | 1872 | 0.013895 |
| 4 1 5 5 | 1 1 2 2 | 9 28 | 1873 | -0.007748 |
| 2 1 7 5 | 1 4 1 1 | 12 26 | 1850 | -0.020702 |
| 2 1 7 5 | 2 4 1 1 | 13 26 | 1851 | 0.015989 |
| 2 1 7 5 | 2 4 1 2 | 13 31 | 1916 | -0.011111 |
| 2 1 7 5 | 1 5 1 2 | 12 32 | 1928 | -0.006783 |
| 8 2 1 6 | 1 1 1 1 | 1 33 | 1930 | -0.009451 |
| 8 2 1 6 | 1 2 1 1 | 1 34 | 1943 | 0.007748 |
| 8 2 1 6 | 1 2 2 1 | 2 34 | 1944 | -0.013895 |
| 8 2 1 6 | 1 2 3 1 | 3 34 | 1945 | 0.006653 |
| 4 2 5 6 | 1 1 2 1 | 9 33 | 1938 | -0.007128 |
| 2 2 7 6 | 2 1 1 1 | 13 33 | 1942 | -0.013895 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9791
Printed all single excitations greater than 0.198360
Printed all double excitations greater than 0.005111
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 40.3047 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1399 %
Double Excitation Contribution : 1.8601 %
||T1||/||T2|| : 7.2637
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 | | 0.691106 |
| 7 6 | 1 1 | 10 | | 0.691102 |
+-----------------------------------------------------------------------------+
| 7 2 5 1 | 1 2 2 3 | 15 6 | 130 | 0.010106 |
| 5 2 7 1 | 2 2 1 3 | 19 6 | 134 | 0.005513 |
| 7 1 5 2 | 1 1 2 1 | 15 7 | 153 | 0.008479 |
| 7 1 5 2 | 1 4 2 1 | 15 10 | 222 | 0.008932 |
| 5 1 7 2 | 2 1 1 1 | 19 7 | 157 | 0.005595 |
| 3 6 1 5 | 2 1 3 2 | 6 15 | 328 | 0.010106 |
| 1 6 3 5 | 2 1 1 2 | 9 15 | 331 | -0.008932 |
| 1 6 3 5 | 5 1 1 2 | 12 15 | 334 | 0.008479 |
| 7 6 5 5 | 1 1 2 2 | 15 15 | 337 | -0.006030 |
| 8 6 6 5 | 1 1 1 2 | 17 15 | 339 | -0.008841 |
| 5 6 7 5 | 3 1 1 2 | 20 15 | 342 | 0.010360 |
| 5 6 7 5 | 6 1 1 2 | 23 15 | 345 | 0.007568 |
| 3 5 1 6 | 2 4 3 1 | 6 20 | 443 | 0.005514 |
| 1 5 3 6 | 5 4 1 1 | 12 20 | 449 | 0.005595 |
| 7 5 5 6 | 1 1 2 1 | 15 17 | 383 | 0.007568 |
| 7 5 5 6 | 1 2 2 1 | 15 18 | 406 | -0.008841 |
| 7 5 5 6 | 1 5 2 1 | 15 21 | 475 | -0.010360 |
| 8 5 6 6 | 1 1 1 1 | 17 17 | 385 | -0.006162 |
| 8 5 6 6 | 1 2 1 1 | 17 18 | 408 | 0.025725 |
| 8 5 6 6 | 1 3 1 1 | 17 19 | 431 | -0.010637 |
| 8 5 6 6 | 1 4 1 1 | 17 20 | 454 | -0.007421 |
| 5 5 7 6 | 2 1 1 1 | 19 17 | 387 | 0.006513 |
| 5 5 7 6 | 1 2 1 1 | 18 18 | 409 | -0.010636 |
| 5 5 7 6 | 2 2 1 1 | 19 18 | 410 | -0.007421 |
| 5 5 7 6 | 6 2 1 1 | 23 18 | 414 | -0.006162 |
| 5 5 7 6 | 6 4 1 1 | 23 20 | 460 | 0.006513 |
| 4 5 1 5 | 1 1 1 2 | 1 26 | 855 | 0.010502 |
| 4 5 1 5 | 1 1 2 2 | 2 26 | 856 | -0.008719 |
| 4 5 1 5 | 1 2 3 2 | 3 27 | 870 | -0.008984 |
| 3 5 2 5 | 1 2 1 2 | 4 27 | 871 | -0.005870 |
| 3 5 2 5 | 2 2 1 2 | 5 27 | 872 | 0.005689 |
| 2 5 3 5 | 1 1 1 2 | 6 26 | 860 | -0.016269 |
| 2 5 3 5 | 1 2 1 2 | 6 27 | 873 | 0.005989 |
| 2 5 3 5 | 1 6 1 2 | 6 31 | 925 | 0.010502 |
| 2 5 3 5 | 2 6 1 2 | 7 31 | 926 | -0.008719 |
| 8 5 5 5 | 1 1 1 2 | 8 26 | 862 | -0.012687 |
| 8 5 5 5 | 1 2 2 2 | 9 27 | 876 | -0.021291 |
| 7 5 6 5 | 2 2 1 2 | 11 27 | 878 | -0.017274 |
| 7 5 6 5 | 2 6 1 2 | 11 31 | 930 | -0.012687 |
| 6 5 7 5 | 2 6 1 2 | 13 31 | 932 | -0.016269 |
| 4 6 1 6 | 1 2 1 1 | 1 33 | 946 | -0.017274 |
| 4 6 1 6 | 1 2 3 1 | 3 33 | 948 | -0.021292 |
| 8 6 5 6 | 1 1 1 1 | 8 32 | 940 | -0.008984 |
| 8 6 5 6 | 1 1 2 1 | 9 32 | 941 | -0.005870 |
| 7 6 6 6 | 1 1 1 1 | 10 32 | 942 | 0.005689 |
| 7 6 6 6 | 2 1 1 1 | 11 32 | 943 | -0.005989 |
| 7 6 1 1 | 1 1 2 2 | 3 3 | 1033 | -0.005759 |
| 8 6 2 1 | 1 1 1 2 | 7 3 | 1037 | -0.006146 |
| 3 6 5 1 | 2 1 2 3 | 17 5 | 1093 | 0.005559 |
| 1 6 7 1 | 2 1 1 2 | 20 3 | 1050 | -0.006550 |
| 7 5 1 2 | 1 2 2 1 | 3 8 | 1148 | -0.006146 |
| 7 2 1 5 | 1 2 3 2 | 5 17 | 1357 | 0.005559 |
| 7 1 1 6 | 1 4 2 1 | 3 21 | 1447 | 0.006550 |
| 1 1 7 6 | 1 1 1 1 | 19 18 | 1394 | -0.005832 |
| 1 1 7 6 | 5 3 1 1 | 23 20 | 1444 | -0.005833 |
| 8 5 1 1 | 1 6 1 2 | 1 12 | 1657 | 0.009463 |
| 8 5 1 1 | 1 5 1 3 | 1 17 | 1722 | -0.013301 |
| 7 5 2 1 | 1 4 1 2 | 4 10 | 1634 | 0.023781 |
| 7 5 2 1 | 2 4 1 2 | 5 10 | 1635 | -0.025092 |
| 7 5 2 1 | 2 3 1 3 | 5 15 | 1700 | -0.017927 |
| 7 5 2 1 | 1 4 1 3 | 4 16 | 1712 | -0.014694 |
| 7 5 2 1 | 2 5 1 3 | 5 17 | 1726 | -0.020158 |
| 6 5 3 1 | 2 5 1 2 | 7 11 | 1650 | -0.013300 |
| 6 5 3 1 | 1 3 1 3 | 6 15 | 1701 | 0.007447 |
| 6 5 3 1 | 2 3 1 3 | 7 15 | 1702 | 0.006576 |
| 6 5 3 1 | 1 4 1 3 | 6 16 | 1714 | -0.017594 |
| 6 5 3 1 | 1 5 1 3 | 6 17 | 1727 | 0.009463 |
| 6 5 3 1 | 2 5 1 3 | 7 17 | 1728 | -0.024554 |
| 4 5 5 1 | 1 5 1 3 | 8 17 | 1729 | 0.011275 |
| 3 5 6 1 | 2 3 1 2 | 11 9 | 1628 | -0.017927 |
| 3 5 6 1 | 1 4 1 2 | 10 10 | 1640 | -0.017594 |
| 3 5 6 1 | 2 5 1 2 | 11 11 | 1654 | -0.024554 |
| 3 5 6 1 | 2 3 1 3 | 11 15 | 1706 | 0.023782 |
| 2 5 7 1 | 1 3 1 2 | 12 9 | 1629 | 0.007447 |
| 2 5 7 1 | 2 3 1 2 | 13 9 | 1630 | 0.006575 |
| 2 5 7 1 | 1 4 1 2 | 12 10 | 1642 | -0.014694 |
| 2 5 7 1 | 1 5 1 2 | 12 11 | 1655 | 0.011275 |
| 2 5 7 1 | 2 5 1 2 | 13 11 | 1656 | -0.020158 |
| 2 5 7 1 | 1 3 1 3 | 12 15 | 1707 | -0.025092 |
| 8 1 1 5 | 1 1 2 2 | 2 28 | 1866 | 0.007884 |
| 8 1 1 5 | 1 5 1 2 | 1 32 | 1917 | -0.005608 |
| 7 1 2 5 | 2 5 1 1 | 5 27 | 1856 | 0.006234 |
| 6 1 3 5 | 1 4 1 1 | 6 26 | 1844 | 0.012150 |
| 6 1 3 5 | 2 4 1 1 | 7 26 | 1845 | -0.005608 |
| 6 1 3 5 | 2 5 1 1 | 7 27 | 1858 | 0.007868 |
| 6 1 3 5 | 1 1 1 2 | 6 28 | 1870 | 0.014432 |
| 6 1 3 5 | 2 1 1 2 | 7 28 | 1871 | -0.007288 |
| 6 1 3 5 | 1 5 1 2 | 6 32 | 1922 | -0.022341 |
| 6 1 3 5 | 2 5 1 2 | 7 32 | 1923 | 0.017506 |
| 4 1 5 5 | 1 1 1 2 | 8 28 | 1872 | 0.017404 |
| 4 1 5 5 | 1 1 2 2 | 9 28 | 1873 | -0.008781 |
| 2 1 7 5 | 1 4 1 1 | 12 26 | 1850 | -0.022342 |
| 2 1 7 5 | 2 4 1 1 | 13 26 | 1851 | 0.017506 |
| 2 1 7 5 | 2 4 1 2 | 13 31 | 1916 | 0.012150 |
| 2 1 7 5 | 1 5 1 2 | 12 32 | 1928 | 0.007868 |
| 8 2 1 6 | 1 1 1 1 | 1 33 | 1930 | 0.006234 |
| 8 2 1 6 | 1 2 1 1 | 1 34 | 1943 | -0.008781 |
| 8 2 1 6 | 1 2 2 1 | 2 34 | 1944 | 0.014432 |
| 8 2 1 6 | 1 2 3 1 | 3 34 | 1945 | -0.007288 |
| 4 2 5 6 | 1 1 2 1 | 9 33 | 1938 | 0.007884 |
| 2 2 7 6 | 2 1 1 1 | 13 33 | 1942 | 0.017405 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9857
Printed all single excitations greater than 0.198131
Printed all double excitations greater than 0.005455
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 47.4411 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5553 %
Double Excitation Contribution : 3.4447 %
||T1||/||T2|| : 5.2943
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 | | 0.688913 |
| 3 2 | 1 1 | 4 | | 0.687481 |
+-----------------------------------------------------------------------------+
| 6 1 3 5 | 1 1 1 2 | 6 28 | 1870 | -0.045479 |
| 6 1 3 5 | 1 5 1 2 | 6 32 | 1922 | 0.045906 |
| 6 1 3 5 | 2 5 1 2 | 7 32 | 1923 | -0.042017 |
| 4 1 5 5 | 1 1 1 2 | 8 28 | 1872 | -0.039871 |
| 2 1 7 5 | 1 4 1 1 | 12 26 | 1850 | 0.045806 |
| 2 1 7 5 | 2 4 1 1 | 13 26 | 1851 | -0.041927 |
| 8 2 1 6 | 1 2 2 1 | 2 34 | 1944 | -0.045562 |
| 2 2 7 6 | 2 1 1 1 | 13 33 | 1942 | -0.039955 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9810
Printed all single excitations greater than 0.196525
Printed all double excitations greater than 0.037120
*******************************************************************************
--------------------------
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 1.4253381455 38.7854239065
2 1.4705160466 40.0147771315
3 1.7201194569 46.8068314291
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -197.398367034517406
@@ 4 2 -197.353189133404783
@@ 4 3 -197.103585723111934
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 38.7854 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5197 %
Double Excitation Contribution (+/-): 0.1542 % / 0.3262 %
||T1||/||T2|| : 14.3942
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 | | 0.201366 |
| 3 2 | 1 1 | 4 | | 0.201366 |
| 6 7 | 1 1 | 12 | | 0.675969 |
| 7 6 | 1 1 | 10 | | 0.675969 |
+-----------------------------------------------------------------------------+
| 7 2 5 1 | 1 2 2 3 | 15 6 | (-) 130 | 0.004883 |
| 8 2 6 1 | 1 1 1 2 | 17 3 | (+) 63 | -0.004511 |
| 8 2 6 1 | 1 1 1 2 | 17 3 | (-) 63 | 0.003085 |
| 8 2 6 1 | 1 1 1 3 | 17 5 | (+) 109 | 0.007413 |
| 5 2 7 1 | 1 1 1 3 | 18 5 | (+) 110 | -0.006303 |
| 7 1 5 2 | 1 1 2 1 | 15 7 | (-) 153 | 0.004389 |
| 7 1 5 2 | 1 3 2 1 | 15 9 | (+) 199 | 0.005534 |
| 7 1 5 2 | 1 4 2 1 | 15 10 | (-) 222 | 0.004014 |
| 5 1 7 2 | 2 4 1 1 | 19 10 | (-) 226 | 0.002789 |
| 3 6 1 5 | 2 1 3 2 | 6 15 | (-) 328 | -0.004883 |
| 1 6 3 5 | 1 1 1 2 | 8 15 | (+) 330 | 0.005534 |
| 1 6 3 5 | 2 1 1 2 | 9 15 | (-) 331 | 0.004014 |
| 1 6 3 5 | 5 1 1 2 | 12 15 | (-) 334 | -0.004389 |
| 8 6 6 5 | 1 1 1 2 | 17 15 | (-) 339 | 0.005321 |
| 5 6 7 5 | 3 1 1 2 | 20 15 | (-) 342 | -0.003658 |
| 5 6 7 5 | 6 1 1 2 | 23 15 | (+) 345 | 0.002782 |
| 5 6 7 5 | 6 1 1 2 | 23 15 | (-) 345 | -0.004993 |
| 3 5 1 6 | 1 2 2 1 | 3 18 | (+) 394 | -0.004511 |
| 3 5 1 6 | 1 2 2 1 | 3 18 | (-) 394 | -0.003085 |
| 3 5 1 6 | 1 2 3 1 | 5 18 | (+) 396 | 0.007413 |
| 3 5 1 6 | 1 3 3 1 | 5 19 | (+) 419 | -0.006303 |
| 1 5 3 6 | 2 4 1 1 | 9 20 | (-) 446 | 0.002789 |
| 7 5 5 6 | 1 1 2 1 | 15 17 | (+) 383 | 0.002782 |
| 7 5 5 6 | 1 1 2 1 | 15 17 | (-) 383 | 0.004993 |
| 7 5 5 6 | 1 2 2 1 | 15 18 | (-) 406 | -0.005321 |
| 7 5 5 6 | 1 5 2 1 | 15 21 | (-) 475 | -0.003658 |
| 8 5 6 6 | 1 5 1 1 | 17 21 | (-) 477 | 0.002981 |
| 5 5 7 6 | 3 2 1 1 | 20 18 | (-) 411 | 0.002981 |
| 5 5 7 6 | 3 4 1 1 | 20 20 | (-) 457 | -0.003157 |
| 5 5 7 6 | 2 5 1 1 | 19 21 | (+) 479 | -0.004020 |
| 5 5 7 6 | 2 5 1 1 | 19 21 | (-) 479 | -0.003157 |
| 3 1 2 1 | 2 4 1 3 | 5 14 | (+) 703 | -0.004082 |
| 2 1 3 1 | 2 1 1 3 | 7 11 | (+) 666 | -0.004263 |
| 8 1 5 1 | 1 1 2 3 | 9 11 | (+) 668 | 0.006667 |
| 4 2 1 2 | 1 2 1 1 | 1 17 | (+) 738 | -0.004263 |
| 6 2 7 2 | 1 1 1 1 | 12 16 | (+) 736 | 0.006667 |
| 8 3 5 3 | 1 2 1 1 | 8 19 | (+) 771 | -0.004082 |
| 4 5 1 5 | 1 1 1 2 | 1 26 | (+) 855 | 0.003927 |
| 4 5 1 5 | 1 1 1 2 | 1 26 | (-) 855 | -0.005036 |
| 4 5 1 5 | 1 1 2 2 | 2 26 | (-) 856 | 0.004191 |
| 4 5 1 5 | 1 2 3 2 | 3 27 | (-) 870 | 0.004307 |
| 3 5 2 5 | 1 2 1 2 | 4 27 | (-) 871 | 0.002823 |
| 2 5 3 5 | 1 1 1 2 | 6 26 | (+) 860 | 0.003032 |
| 2 5 3 5 | 1 1 1 2 | 6 26 | (-) 860 | 0.007542 |
| 2 5 3 5 | 2 1 1 2 | 7 26 | (+) 861 | -0.005078 |
| 2 5 3 5 | 1 2 1 2 | 6 27 | (-) 873 | -0.002902 |
| 2 5 3 5 | 1 6 1 2 | 6 31 | (+) 925 | 0.003927 |
| 2 5 3 5 | 1 6 1 2 | 6 31 | (-) 925 | -0.005035 |
| 2 5 3 5 | 2 6 1 2 | 7 31 | (-) 926 | 0.004191 |
| 8 5 5 5 | 1 1 1 2 | 8 26 | (+) 862 | -0.008812 |
| 8 5 5 5 | 1 1 1 2 | 8 26 | (-) 862 | 0.005824 |
| 8 5 5 5 | 1 2 2 2 | 9 27 | (-) 876 | 0.008327 |
| 7 5 6 5 | 2 2 1 2 | 11 27 | (-) 878 | 0.006403 |
| 7 5 6 5 | 2 6 1 2 | 11 31 | (+) 930 | -0.008812 |
| 7 5 6 5 | 2 6 1 2 | 11 31 | (-) 930 | 0.005823 |
| 6 5 7 5 | 2 6 1 2 | 13 31 | (+) 932 | 0.003032 |
| 6 5 7 5 | 2 6 1 2 | 13 31 | (-) 932 | 0.007542 |
| 4 6 1 6 | 1 1 1 1 | 1 32 | (+) 933 | -0.005078 |
| 4 6 1 6 | 1 2 1 1 | 1 33 | (-) 946 | 0.006403 |
| 4 6 1 6 | 1 2 3 1 | 3 33 | (-) 948 | 0.008326 |
| 8 6 5 6 | 1 1 1 1 | 8 32 | (-) 940 | 0.004307 |
| 8 6 5 6 | 1 1 2 1 | 9 32 | (-) 941 | 0.002823 |
| 7 6 6 6 | 2 1 1 1 | 11 32 | (-) 943 | 0.002902 |
| 8 6 2 1 | 1 1 1 2 | 7 3 | (-) 1037 | 0.003464 |
| 1 6 7 1 | 5 1 1 2 | 23 3 | (-) 1053 | -0.003150 |
| 7 5 1 2 | 1 2 2 1 | 3 8 | (-) 1148 | -0.003464 |
| 7 1 1 6 | 1 1 2 1 | 3 18 | (-) 1378 | 0.003150 |
| 1 1 7 6 | 2 3 1 1 | 20 20 | (-) 1441 | -0.002818 |
| 1 1 7 6 | 1 4 1 1 | 19 21 | (+) 1463 | -0.002838 |
| 1 1 7 6 | 1 4 1 1 | 19 21 | (-) 1463 | -0.002818 |
| 8 5 1 1 | 1 6 1 2 | 1 12 | (-) 1657 | -0.004135 |
| 8 5 1 1 | 1 5 1 3 | 1 17 | (-) 1722 | 0.005839 |
| 7 5 2 1 | 1 4 1 2 | 4 10 | (+) 1634 | 0.010763 |
| 7 5 2 1 | 1 4 1 2 | 4 10 | (-) 1634 | -0.010007 |
| 7 5 2 1 | 2 4 1 2 | 5 10 | (+) 1635 | -0.009999 |
| 7 5 2 1 | 2 4 1 2 | 5 10 | (-) 1635 | 0.010860 |
| 7 5 2 1 | 2 3 1 3 | 5 15 | (+) 1700 | -0.004968 |
| 7 5 2 1 | 2 3 1 3 | 5 15 | (-) 1700 | 0.007782 |
| 7 5 2 1 | 1 4 1 3 | 4 16 | (-) 1712 | 0.005170 |
| 7 5 2 1 | 2 5 1 3 | 5 17 | (-) 1726 | 0.008733 |
| 6 5 3 1 | 2 5 1 2 | 7 11 | (-) 1650 | 0.005839 |
| 6 5 3 1 | 1 3 1 3 | 6 15 | (-) 1701 | -0.003199 |
| 6 5 3 1 | 2 3 1 3 | 7 15 | (-) 1702 | -0.002885 |
| 6 5 3 1 | 1 4 1 3 | 6 16 | (-) 1714 | 0.006622 |
| 6 5 3 1 | 1 5 1 3 | 6 17 | (-) 1727 | -0.004135 |
| 6 5 3 1 | 2 5 1 3 | 7 17 | (-) 1728 | 0.010945 |
| 4 5 5 1 | 1 5 1 3 | 8 17 | (-) 1729 | -0.005077 |
| 3 5 6 1 | 2 3 1 2 | 11 9 | (+) 1628 | -0.004968 |
| 3 5 6 1 | 2 3 1 2 | 11 9 | (-) 1628 | 0.007782 |
| 3 5 6 1 | 1 4 1 2 | 10 10 | (-) 1640 | 0.006622 |
| 3 5 6 1 | 2 5 1 2 | 11 11 | (-) 1654 | 0.010945 |
| 3 5 6 1 | 2 3 1 3 | 11 15 | (+) 1706 | 0.010763 |
| 3 5 6 1 | 2 3 1 3 | 11 15 | (-) 1706 | -0.010007 |
| 2 5 7 1 | 1 3 1 2 | 12 9 | (-) 1629 | -0.003199 |
| 2 5 7 1 | 2 3 1 2 | 13 9 | (-) 1630 | -0.002885 |
| 2 5 7 1 | 1 4 1 2 | 12 10 | (-) 1642 | 0.005171 |
| 2 5 7 1 | 1 5 1 2 | 12 11 | (-) 1655 | -0.005077 |
| 2 5 7 1 | 2 5 1 2 | 13 11 | (-) 1656 | 0.008733 |
| 2 5 7 1 | 1 3 1 3 | 12 15 | (+) 1707 | -0.009999 |
| 2 5 7 1 | 1 3 1 3 | 12 15 | (-) 1707 | 0.010860 |
| 7 1 2 5 | 2 5 1 1 | 5 27 | (-) 1856 | -0.003403 |
| 6 1 3 5 | 1 4 1 1 | 6 26 | (-) 1844 | -0.004303 |
| 6 1 3 5 | 2 5 1 1 | 7 27 | (-) 1858 | -0.004402 |
| 6 1 3 5 | 1 1 1 2 | 6 28 | (-) 1870 | -0.004258 |
| 6 1 3 5 | 1 5 1 2 | 6 32 | (-) 1922 | 0.008363 |
| 6 1 3 5 | 2 5 1 2 | 7 32 | (-) 1923 | -0.006176 |
| 4 1 5 5 | 1 1 1 2 | 8 28 | (-) 1872 | -0.006011 |
| 4 1 5 5 | 1 1 2 2 | 9 28 | (-) 1873 | 0.003188 |
| 2 1 7 5 | 1 4 1 1 | 12 26 | (-) 1850 | 0.008363 |
| 2 1 7 5 | 2 4 1 1 | 13 26 | (-) 1851 | -0.006176 |
| 2 1 7 5 | 2 4 1 2 | 13 31 | (-) 1916 | -0.004303 |
| 2 1 7 5 | 1 5 1 2 | 12 32 | (-) 1928 | -0.004402 |
| 8 2 1 6 | 1 1 1 1 | 1 33 | (-) 1930 | -0.003403 |
| 8 2 1 6 | 1 2 1 1 | 1 34 | (-) 1943 | 0.003188 |
| 8 2 1 6 | 1 2 2 1 | 2 34 | (-) 1944 | -0.004259 |
| 2 2 7 6 | 2 1 1 1 | 13 33 | (-) 1942 | -0.006011 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9994
Printed all single excitations greater than 0.199519
Printed all double excitations greater than 0.002772
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 40.0148 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3667 %
Double Excitation Contribution (+/-): 0.1998 % / 0.4335 %
||T1||/||T2|| : 12.5262
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 | | -0.690681 |
| 7 6 | 1 1 | 10 | | 0.690683 |
+-----------------------------------------------------------------------------+
| 7 2 5 1 | 1 2 2 3 | 15 6 | (-) 130 | -0.005040 |
| 8 2 6 1 | 1 1 1 2 | 17 3 | (+) 63 | -0.005268 |
| 8 2 6 1 | 1 1 1 3 | 17 5 | (+) 109 | 0.009409 |
| 5 2 7 1 | 1 1 1 3 | 18 5 | (+) 110 | -0.008051 |
| 7 1 5 2 | 1 1 2 1 | 15 7 | (-) 153 | -0.004204 |
| 7 1 5 2 | 1 3 2 1 | 15 9 | (+) 199 | -0.006142 |
| 7 1 5 2 | 1 4 2 1 | 15 10 | (-) 222 | -0.004204 |
| 3 6 1 5 | 2 1 3 2 | 6 15 | (-) 328 | -0.005040 |
| 1 6 3 5 | 1 1 1 2 | 8 15 | (+) 330 | 0.006142 |
| 1 6 3 5 | 2 1 1 2 | 9 15 | (-) 331 | 0.004204 |
| 1 6 3 5 | 5 1 1 2 | 12 15 | (-) 334 | -0.004204 |
| 8 6 6 5 | 1 1 1 2 | 17 15 | (-) 339 | 0.005555 |
| 5 6 7 5 | 3 1 1 2 | 20 15 | (-) 342 | -0.003774 |
| 5 6 7 5 | 6 1 1 2 | 23 15 | (-) 345 | -0.003774 |
| 3 5 1 6 | 1 2 2 1 | 3 18 | (+) 394 | 0.005268 |
| 3 5 1 6 | 1 2 3 1 | 5 18 | (+) 396 | -0.009409 |
| 3 5 1 6 | 1 3 3 1 | 5 19 | (+) 419 | 0.008050 |
| 7 5 5 6 | 1 1 2 1 | 15 17 | (-) 383 | -0.003774 |
| 7 5 5 6 | 1 2 2 1 | 15 18 | (-) 406 | 0.005556 |
| 7 5 5 6 | 1 5 2 1 | 15 21 | (-) 475 | 0.003774 |
| 8 5 6 6 | 1 2 1 1 | 17 18 | (-) 408 | 0.012713 |
| 8 5 6 6 | 1 3 1 1 | 17 19 | (-) 431 | -0.005286 |
| 8 5 6 6 | 1 4 1 1 | 17 20 | (+) 454 | 0.005265 |
| 8 5 6 6 | 1 4 1 1 | 17 20 | (-) 454 | -0.003695 |
| 5 5 7 6 | 1 2 1 1 | 18 18 | (-) 409 | -0.005286 |
| 5 5 7 6 | 2 2 1 1 | 19 18 | (-) 410 | -0.003695 |
| 3 1 2 1 | 2 4 1 3 | 5 14 | (+) 703 | -0.004555 |
| 2 1 3 1 | 2 1 1 3 | 7 11 | (+) 666 | -0.005185 |
| 8 1 5 1 | 1 1 2 3 | 9 11 | (+) 668 | 0.008482 |
| 4 2 1 2 | 1 2 1 1 | 1 17 | (+) 738 | 0.005185 |
| 6 2 7 2 | 1 1 1 1 | 12 16 | (+) 736 | -0.008482 |
| 8 3 5 3 | 1 2 1 1 | 8 19 | (+) 771 | 0.004555 |
| 4 5 1 5 | 1 1 1 2 | 1 26 | (+) 855 | 0.004076 |
| 4 5 1 5 | 1 1 1 2 | 1 26 | (-) 855 | -0.005227 |
| 4 5 1 5 | 1 1 2 2 | 2 26 | (-) 856 | 0.004343 |
| 4 5 1 5 | 1 2 3 2 | 3 27 | (-) 870 | 0.004469 |
| 2 5 3 5 | 1 1 1 2 | 6 26 | (+) 860 | 0.003826 |
| 2 5 3 5 | 1 1 1 2 | 6 26 | (-) 860 | 0.008207 |
| 2 5 3 5 | 2 1 1 2 | 7 26 | (+) 861 | -0.005620 |
| 2 5 3 5 | 1 6 1 2 | 6 31 | (+) 925 | -0.004076 |
| 2 5 3 5 | 1 6 1 2 | 6 31 | (-) 925 | 0.005227 |
| 2 5 3 5 | 2 6 1 2 | 7 31 | (-) 926 | -0.004343 |
| 8 5 5 5 | 1 1 1 2 | 8 26 | (+) 862 | -0.009841 |
| 8 5 5 5 | 1 1 1 2 | 8 26 | (-) 862 | 0.006013 |
| 8 5 5 5 | 1 2 2 2 | 9 27 | (-) 876 | 0.010625 |
| 7 5 6 5 | 2 2 1 2 | 11 27 | (-) 878 | 0.006626 |
| 7 5 6 5 | 2 6 1 2 | 11 31 | (+) 930 | 0.009841 |
| 7 5 6 5 | 2 6 1 2 | 11 31 | (-) 930 | -0.006013 |
| 6 5 7 5 | 2 6 1 2 | 13 31 | (+) 932 | -0.003826 |
| 6 5 7 5 | 2 6 1 2 | 13 31 | (-) 932 | -0.008207 |
| 4 6 1 6 | 1 1 1 1 | 1 32 | (+) 933 | 0.005620 |
| 4 6 1 6 | 1 2 1 1 | 1 33 | (-) 946 | -0.006627 |
| 4 6 1 6 | 1 2 3 1 | 3 33 | (-) 948 | -0.010625 |
| 8 6 5 6 | 1 1 1 1 | 8 32 | (-) 940 | -0.004469 |
| 8 6 2 1 | 1 1 1 2 | 7 3 | (-) 1037 | 0.003484 |
| 7 5 1 2 | 1 2 2 1 | 3 8 | (-) 1148 | 0.003484 |
| 8 5 1 1 | 1 6 1 2 | 1 12 | (-) 1657 | -0.004541 |
| 8 5 1 1 | 1 5 1 3 | 1 17 | (-) 1722 | -0.006456 |
| 7 5 2 1 | 1 4 1 2 | 4 10 | (+) 1634 | 0.012141 |
| 7 5 2 1 | 1 4 1 2 | 4 10 | (-) 1634 | -0.011422 |
| 7 5 2 1 | 2 4 1 2 | 5 10 | (+) 1635 | -0.011232 |
| 7 5 2 1 | 2 4 1 2 | 5 10 | (-) 1635 | 0.012138 |
| 7 5 2 1 | 2 3 1 3 | 5 15 | (+) 1700 | 0.005658 |
| 7 5 2 1 | 2 3 1 3 | 5 15 | (-) 1700 | -0.008675 |
| 7 5 2 1 | 1 4 1 3 | 4 16 | (-) 1712 | -0.005738 |
| 7 5 2 1 | 2 5 1 3 | 5 17 | (-) 1726 | -0.009404 |
| 6 5 3 1 | 2 5 1 2 | 7 11 | (-) 1650 | 0.006456 |
| 6 5 3 1 | 1 3 1 3 | 6 15 | (-) 1701 | 0.003594 |
| 6 5 3 1 | 2 3 1 3 | 7 15 | (-) 1702 | 0.003189 |
| 6 5 3 1 | 1 4 1 3 | 6 16 | (-) 1714 | -0.008661 |
| 6 5 3 1 | 1 5 1 3 | 6 17 | (-) 1727 | 0.004541 |
| 6 5 3 1 | 2 5 1 3 | 7 17 | (-) 1728 | -0.012501 |
| 4 5 5 1 | 1 5 1 3 | 8 17 | (-) 1729 | 0.005626 |
| 3 5 6 1 | 2 3 1 2 | 11 9 | (+) 1628 | -0.005658 |
| 3 5 6 1 | 2 3 1 2 | 11 9 | (-) 1628 | 0.008675 |
| 3 5 6 1 | 1 4 1 2 | 10 10 | (-) 1640 | 0.008661 |
| 3 5 6 1 | 2 5 1 2 | 11 11 | (-) 1654 | 0.012501 |
| 3 5 6 1 | 2 3 1 3 | 11 15 | (+) 1706 | -0.012142 |
| 3 5 6 1 | 2 3 1 3 | 11 15 | (-) 1706 | 0.011422 |
| 2 5 7 1 | 1 3 1 2 | 12 9 | (-) 1629 | -0.003593 |
| 2 5 7 1 | 2 3 1 2 | 13 9 | (-) 1630 | -0.003189 |
| 2 5 7 1 | 1 4 1 2 | 12 10 | (-) 1642 | 0.005738 |
| 2 5 7 1 | 1 5 1 2 | 12 11 | (-) 1655 | -0.005626 |
| 2 5 7 1 | 2 5 1 2 | 13 11 | (-) 1656 | 0.009404 |
| 2 5 7 1 | 1 3 1 3 | 12 15 | (+) 1707 | 0.011232 |
| 2 5 7 1 | 1 3 1 3 | 12 15 | (-) 1707 | -0.012138 |
| 8 1 1 5 | 1 1 2 2 | 2 28 | (+) 1866 | 0.003334 |
| 8 1 1 5 | 1 1 2 2 | 2 28 | (-) 1866 | -0.003590 |
| 6 1 3 5 | 1 4 1 1 | 6 26 | (-) 1844 | -0.005595 |
| 6 1 3 5 | 2 5 1 1 | 7 27 | (-) 1858 | -0.005637 |
| 6 1 3 5 | 1 1 1 2 | 6 28 | (-) 1870 | -0.005419 |
| 6 1 3 5 | 1 5 1 2 | 6 32 | (-) 1922 | -0.010422 |
| 6 1 3 5 | 2 5 1 2 | 7 32 | (-) 1923 | 0.008051 |
| 4 1 5 5 | 1 1 1 2 | 8 28 | (-) 1872 | -0.008576 |
| 4 1 5 5 | 1 1 2 2 | 9 28 | (+) 1873 | -0.003534 |
| 4 1 5 5 | 1 1 2 2 | 9 28 | (-) 1873 | 0.004130 |
| 2 1 7 5 | 1 4 1 1 | 12 26 | (-) 1850 | 0.010422 |
| 2 1 7 5 | 2 4 1 1 | 13 26 | (-) 1851 | -0.008051 |
| 2 1 7 5 | 2 4 1 2 | 13 31 | (-) 1916 | 0.005595 |
| 2 1 7 5 | 1 5 1 2 | 12 32 | (-) 1928 | 0.005637 |
| 8 2 1 6 | 1 2 1 1 | 1 34 | (-) 1943 | -0.004130 |
| 8 2 1 6 | 1 2 2 1 | 2 34 | (-) 1944 | 0.005418 |
| 4 2 5 6 | 1 1 2 1 | 9 33 | (+) 1938 | -0.003334 |
| 4 2 5 6 | 1 1 2 1 | 9 33 | (-) 1938 | 0.003590 |
| 2 2 7 6 | 2 1 1 1 | 13 33 | (-) 1942 | 0.008576 |
| 3 3 6 7 | 1 2 1 1 | 10 36 | (+) 1978 | -0.003534 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9794
Printed all single excitations greater than 0.199366
Printed all double excitations greater than 0.003183
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 46.8068 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5556 %
Double Excitation Contribution (+/-): 0.5151 % / 0.9293 %
||T1||/||T2|| : 8.2603
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 | | 0.676928 |
| 3 2 | 1 1 | 4 | | 0.676932 |
+-----------------------------------------------------------------------------+
| 6 1 3 5 | 1 5 1 2 | 6 32 | (-) 1922 | -0.024379 |
| 2 1 7 5 | 1 4 1 1 | 12 26 | (-) 1850 | -0.024379 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9579
Printed all single excitations greater than 0.198550
Printed all double excitations greater than 0.024037
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2523
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 13
Start vector guessed from diagonal
... selected element no. 35
Start vector guessed from diagonal
... selected element no. 33
SYMMETRY CLASS NR. 5
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.0774500133 29.3189062799
2 1.3110032752 35.6742138213
3 1.4225368080 38.7091956365
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -197.746255166688883
@@ 5 2 -197.512701904847091
@@ 5 3 -197.401168371978201
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 29.3189 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7781 %
Double Excitation Contribution : 2.2219 %
||T1||/||T2|| : 6.6338
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 | | 0.953135 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 2 3 3 3 | 14 13 | 446 | 0.054925 |
| 5 1 1 1 | 1 4 3 3 | 13 14 | 481 | -0.059832 |
| 2 1 6 1 | 2 3 1 3 | 34 13 | 466 | 0.032594 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9571
Printed all single excitations greater than 0.197766
Printed all double excitations greater than 0.029812
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 35.6742 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1698 %
Double Excitation Contribution : 1.8302 %
||T1||/||T2|| : 7.3238
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 | | -0.698169 |
| 3 7 | 1 1 | 35 | | 0.698169 |
+-----------------------------------------------------------------------------+
| 6 6 2 6 | 2 1 1 1 | 20 32 | 1136 | 0.040530 |
| 6 7 2 7 | 2 1 1 1 | 20 34 | 1208 | -0.040530 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9890
Printed all single excitations greater than 0.198161
Printed all double excitations greater than 0.027057
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 38.7092 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4691 %
Double Excitation Contribution : 2.5309 %
||T1||/||T2|| : 6.2057
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 | | 0.635160 |
| 3 7 | 1 1 | 35 | | 0.635160 |
| 5 1 | 1 3 | 13 | | -0.215139 |
| 5 1 | 2 3 | 14 | | -0.297673 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 4 3 1 3 | 4 13 | 436 | 0.038787 |
| 5 1 1 1 | 6 3 1 3 | 6 13 | 438 | 0.038787 |
| 6 6 2 6 | 2 1 1 1 | 20 32 | 1136 | -0.041426 |
| 7 6 3 6 | 2 1 1 1 | 22 32 | 1138 | -0.033869 |
| 5 7 1 7 | 6 1 3 1 | 18 34 | 1206 | -0.033869 |
| 6 7 2 7 | 2 1 1 1 | 20 34 | 1208 | -0.041426 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9749
Printed all single excitations greater than 0.197453
Printed all double excitations greater than 0.031818
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 5010
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 13
Start vector guessed from diagonal
... selected element no. 35
Start vector guessed from diagonal
... selected element no. 33
SYMMETRY CLASS NR. 5
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.9360751093 25.4718994494
2 1.2060169554 32.8173907379
3 1.2655201142 34.4365540538
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -197.887630070691927
@@ 5 2 -197.617688224593138
@@ 5 3 -197.558185065791747
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 25.4719 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4695 %
Double Excitation Contribution (+/-): 0.1668 % / 0.3638 %
||T1||/||T2|| : 13.6925
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 | | 0.970523 |
| 5 1 | 2 3 | 14 | | -0.217400 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 2 3 3 3 | 14 13 | (-) 446 | 0.014631 |
| 5 1 1 1 | 3 3 3 3 | 15 13 | (+) 447 | 0.015148 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9948
Printed all single excitations greater than 0.199469
Printed all double excitations greater than 0.014568
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 32.8174 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5270 %
Double Excitation Contribution (+/-): 0.1740 % / 0.2990 %
||T1||/||T2|| : 14.5064
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 | | 0.683563 |
| 3 7 | 1 1 | 35 | | 0.683563 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 4 2 2 2 | 10 7 | (-) 226 | -0.008279 |
| 5 1 1 1 | 6 2 2 2 | 12 7 | (-) 228 | -0.008279 |
| 5 1 1 1 | 3 3 2 2 | 9 8 | (-) 261 | 0.003640 |
| 5 1 1 1 | 5 3 2 2 | 11 8 | (-) 263 | 0.003640 |
| 5 1 1 1 | 2 4 2 2 | 8 9 | (-) 296 | 0.003134 |
| 5 1 1 1 | 4 4 2 2 | 10 9 | (-) 298 | 0.003134 |
| 5 1 1 1 | 4 3 1 3 | 4 13 | (-) 436 | 0.012011 |
| 5 1 1 1 | 6 3 1 3 | 6 13 | (-) 438 | 0.012011 |
| 5 1 1 1 | 3 4 1 3 | 3 14 | (-) 471 | -0.011229 |
| 5 1 1 1 | 5 4 1 3 | 5 14 | (-) 473 | -0.011229 |
| 6 1 2 1 | 2 3 1 3 | 20 13 | (+) 452 | -0.009306 |
| 6 1 2 1 | 2 3 1 3 | 20 13 | (-) 452 | -0.007191 |
| 6 1 2 1 | 1 4 1 3 | 19 14 | (+) 487 | 0.006588 |
| 6 1 2 1 | 1 4 1 3 | 19 14 | (-) 487 | 0.007515 |
| 7 1 3 1 | 2 3 1 3 | 22 13 | (+) 454 | -0.009306 |
| 7 1 3 1 | 2 3 1 3 | 22 13 | (-) 454 | -0.007191 |
| 7 1 3 1 | 1 4 1 3 | 21 14 | (+) 489 | 0.006588 |
| 7 1 3 1 | 1 4 1 3 | 21 14 | (-) 489 | 0.007515 |
| 1 1 5 1 | 4 2 1 2 | 26 7 | (+) 242 | 0.004535 |
| 1 1 5 1 | 4 2 1 2 | 26 7 | (-) 242 | 0.005111 |
| 1 1 5 1 | 1 2 2 2 | 28 7 | (+) 244 | 0.004535 |
| 1 1 5 1 | 1 2 2 2 | 28 7 | (-) 244 | 0.005111 |
| 5 3 1 3 | 2 2 3 1 | 14 19 | (-) 662 | 0.005057 |
| 5 3 1 3 | 4 2 3 1 | 16 19 | (-) 664 | 0.004620 |
| 2 3 6 3 | 2 1 1 1 | 34 18 | (-) 646 | -0.006493 |
| 3 3 7 3 | 2 1 1 1 | 36 18 | (-) 648 | -0.005424 |
| 5 5 1 5 | 6 2 2 1 | 12 21 | (-) 732 | 0.004620 |
| 5 5 1 5 | 2 2 3 1 | 14 21 | (-) 734 | 0.005057 |
| 5 5 1 5 | 4 4 1 2 | 4 29 | (+) 1012 | 0.002959 |
| 5 5 1 5 | 4 4 1 2 | 4 29 | (-) 1012 | 0.003937 |
| 5 5 1 5 | 6 4 1 2 | 6 29 | (+) 1014 | 0.002959 |
| 5 5 1 5 | 6 4 1 2 | 6 29 | (-) 1014 | 0.003937 |
| 1 5 5 5 | 5 1 2 1 | 32 20 | (+) 716 | -0.006498 |
| 1 5 5 5 | 5 1 2 1 | 32 20 | (-) 716 | -0.005424 |
| 1 5 5 5 | 2 3 1 2 | 24 28 | (-) 996 | -0.005485 |
| 1 5 5 5 | 4 3 1 2 | 26 28 | (-) 998 | -0.005485 |
| 2 5 6 5 | 2 1 1 1 | 34 20 | (-) 718 | -0.006493 |
| 5 6 1 6 | 3 1 3 1 | 15 32 | (-) 1131 | -0.003588 |
| 5 6 1 6 | 4 1 3 1 | 16 32 | (-) 1132 | 0.003026 |
| 5 6 1 6 | 2 2 1 1 | 2 33 | (-) 1154 | 0.011014 |
| 6 6 2 6 | 2 1 1 1 | 20 32 | (-) 1136 | -0.004521 |
| 6 6 2 6 | 1 2 1 1 | 19 33 | (+) 1171 | 0.003986 |
| 6 6 2 6 | 1 2 1 1 | 19 33 | (-) 1171 | 0.005675 |
| 7 6 3 6 | 2 1 1 1 | 22 32 | (-) 1138 | -0.004447 |
| 7 6 3 6 | 1 2 1 1 | 21 33 | (-) 1173 | 0.004902 |
| 3 6 7 6 | 2 1 1 1 | 36 32 | (-) 1152 | 0.012857 |
| 3 6 7 6 | 1 2 1 1 | 35 33 | (-) 1187 | -0.002898 |
| 5 7 1 7 | 1 1 1 1 | 1 34 | (+) 1189 | -0.003264 |
| 5 7 1 7 | 1 1 3 1 | 13 34 | (-) 1201 | -0.003588 |
| 5 7 1 7 | 2 1 3 1 | 14 34 | (-) 1202 | 0.003026 |
| 5 7 1 7 | 6 1 3 1 | 18 34 | (+) 1206 | -0.012928 |
| 5 7 1 7 | 6 1 3 1 | 18 34 | (-) 1206 | -0.004447 |
| 5 7 1 7 | 5 2 3 1 | 17 35 | (+) 1241 | 0.004091 |
| 5 7 1 7 | 5 2 3 1 | 17 35 | (-) 1241 | 0.004902 |
| 6 7 2 7 | 2 1 1 1 | 20 34 | (-) 1208 | -0.004521 |
| 6 7 2 7 | 1 2 1 1 | 19 35 | (+) 1243 | 0.003986 |
| 6 7 2 7 | 1 2 1 1 | 19 35 | (-) 1243 | 0.005675 |
| 2 7 6 7 | 2 1 1 1 | 34 34 | (-) 1222 | 0.011014 |
| 3 7 7 7 | 2 1 1 1 | 36 34 | (-) 1224 | 0.012857 |
| 3 7 7 7 | 1 2 1 1 | 35 35 | (-) 1259 | -0.002898 |
| 6 1 1 2 | 1 1 2 1 | 3 7 | (+) 1401 | 0.005572 |
| 6 1 1 2 | 1 1 2 1 | 3 7 | (-) 1401 | -0.002981 |
| 6 1 1 2 | 1 1 3 1 | 5 7 | (+) 1403 | -0.010456 |
| 6 1 1 2 | 1 2 3 1 | 5 8 | (+) 1426 | 0.011176 |
| 6 6 1 5 | 2 2 3 2 | 6 16 | (-) 1611 | -0.004554 |
| 5 6 2 5 | 2 2 1 2 | 8 16 | (+) 1613 | 0.006258 |
| 5 6 2 5 | 3 2 1 2 | 9 16 | (-) 1614 | 0.003894 |
| 5 6 2 5 | 6 2 1 2 | 12 16 | (-) 1617 | -0.003894 |
| 2 6 5 5 | 2 2 2 2 | 17 16 | (-) 1622 | 0.005100 |
| 1 6 6 5 | 1 2 1 2 | 18 16 | (+) 1623 | 0.003158 |
| 1 6 6 5 | 3 2 1 2 | 20 16 | (-) 1625 | -0.004609 |
| 4 6 7 5 | 1 2 1 2 | 23 16 | (-) 1628 | -0.004609 |
| 6 5 1 6 | 1 4 2 1 | 3 20 | (-) 1700 | -0.003152 |
| 6 8 1 7 | 1 1 2 1 | 3 23 | (-) 1769 | 0.003152 |
| 7 1 1 3 | 1 1 2 1 | 3 8 | (+) 1953 | 0.005572 |
| 7 1 1 3 | 1 1 2 1 | 3 8 | (-) 1953 | -0.002981 |
| 7 1 1 3 | 1 1 3 1 | 5 8 | (+) 1955 | -0.010456 |
| 7 1 1 3 | 1 2 3 1 | 5 9 | (+) 1978 | 0.011176 |
| 7 7 1 5 | 2 2 3 2 | 6 16 | (-) 2140 | -0.004554 |
| 8 7 2 5 | 1 2 1 2 | 7 16 | (-) 2141 | -0.003894 |
| 5 7 3 5 | 2 2 1 2 | 9 16 | (+) 2143 | 0.006258 |
| 5 7 3 5 | 3 2 1 2 | 10 16 | (-) 2144 | -0.003894 |
| 3 7 5 5 | 2 2 2 2 | 17 16 | (-) 2151 | -0.004609 |
| 4 7 6 5 | 1 2 1 2 | 18 16 | (-) 2152 | 0.005100 |
| 1 7 7 5 | 1 2 1 2 | 19 16 | (+) 2153 | 0.003158 |
| 1 7 7 5 | 3 2 1 2 | 21 16 | (-) 2155 | 0.004609 |
| 7 5 1 7 | 1 1 2 1 | 3 18 | (-) 2183 | 0.003152 |
| 7 5 1 7 | 1 4 2 1 | 3 21 | (-) 2252 | 0.003152 |
| 7 2 2 3 | 1 1 1 1 | 4 6 | (+) 2387 | 0.006498 |
| 6 7 3 6 | 1 1 1 1 | 6 10 | (+) 2441 | 0.012928 |
| 6 7 3 6 | 2 1 1 1 | 7 10 | (+) 2442 | -0.004091 |
| 2 7 7 6 | 1 2 1 1 | 12 11 | (+) 2460 | 0.003264 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9687
Printed all single excitations greater than 0.199526
Printed all double excitations greater than 0.002751
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 34.4366 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4015 %
Double Excitation Contribution (+/-): 0.2067 % / 0.3918 %
||T1||/||T2|| : 12.8875
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 | | 0.698183 |
| 3 7 | 1 1 | 35 | | -0.698183 |
+-----------------------------------------------------------------------------+
| 7 6 3 6 | 2 1 1 1 | 22 32 | (-) 1138 | 0.015751 |
| 5 7 1 7 | 6 1 3 1 | 18 34 | (-) 1206 | -0.015751 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9876
Printed all single excitations greater than 0.199401
Printed all double excitations greater than 0.015472
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2254
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 7
Start vector guessed from diagonal
... selected element no. 18
Start vector guessed from diagonal
... selected element no. 19
SYMMETRY CLASS NR. 6
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.0237441803 27.8574962234
2 1.3468254933 36.6489859621
3 1.4695217837 39.9877218602
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -197.799960999704183
@@ 6 2 -197.476879686719059
@@ 6 3 -197.354183396359730
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 27.8575 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1283 %
Double Excitation Contribution : 2.8717 %
||T1||/||T2|| : 5.8157
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 | | 0.966284 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 5 1 2 3 | 11 5 | 155 | -0.053876 |
| 5 1 1 2 | 5 3 1 1 | 5 9 | 293 | 0.057515 |
| 1 1 5 2 | 1 3 2 1 | 28 9 | 316 | -0.053581 |
| 2 5 6 6 | 1 5 1 1 | 33 21 | 753 | -0.054871 |
| 5 8 1 7 | 1 1 2 1 | 7 23 | 799 | -0.046419 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9736
Printed all single excitations greater than 0.197107
Printed all double excitations greater than 0.033892
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 36.6490 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9386 %
Double Excitation Contribution : 2.0614 %
||T1||/||T2|| : 6.8928
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 | | 0.972152 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 6 3 1 1 | 6 9 | 294 | 0.031031 |
| 5 1 1 2 | 6 3 3 1 | 18 9 | 306 | -0.036504 |
| 1 1 5 2 | 4 2 2 1 | 31 8 | 283 | 0.033835 |
| 1 5 5 6 | 1 5 1 1 | 23 21 | 743 | -0.041285 |
| 2 5 6 6 | 1 6 1 1 | 33 22 | 789 | -0.029963 |
| 6 5 1 5 | 2 3 3 2 | 6 28 | 1455 | -0.031086 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9758
Printed all single excitations greater than 0.197928
Printed all double excitations greater than 0.028715
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 39.9877 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8512 %
Double Excitation Contribution : 2.1488 %
||T1||/||T2|| : 6.7481
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 | | 0.964501 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 6 3 1 1 | 6 9 | 294 | -0.032568 |
| 6 1 2 2 | 1 3 1 1 | 19 9 | 307 | -0.034735 |
| 1 1 5 2 | 5 2 2 1 | 32 8 | 284 | 0.031578 |
| 1 5 5 6 | 2 5 1 1 | 24 21 | 744 | -0.040984 |
| 2 5 6 6 | 2 6 1 1 | 34 22 | 790 | -0.029553 |
| 1 5 6 5 | 1 4 1 2 | 18 29 | 1490 | -0.030552 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9680
Printed all single excitations greater than 0.197840
Printed all double excitations greater than 0.029318
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 4485
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 7
Start vector guessed from diagonal
... selected element no. 18
Start vector guessed from diagonal
... selected element no. 19
SYMMETRY CLASS NR. 6
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.9625037367 26.1910589831
2 1.3342248632 36.3061053756
3 1.4191809375 38.6178777545
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -197.861201443314968
@@ 6 2 -197.489480316800780
@@ 6 3 -197.404524242497388
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 26.1911 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1681 %
Double Excitation Contribution (+/-): 0.2316 % / 0.6003 %
||T1||/||T2|| : 10.9181
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 | | 0.971151 |
| 5 2 | 2 1 | 8 | | -0.208384 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 5 3 1 1 | 5 9 | (-) 293 | 0.026529 |
| 5 1 1 2 | 6 3 1 1 | 6 9 | (+) 294 | 0.019059 |
| 1 1 5 2 | 1 3 2 1 | 28 9 | (-) 316 | -0.025732 |
| 3 4 7 3 | 1 1 1 1 | 35 12 | (-) 431 | -0.019472 |
| 2 5 6 6 | 1 5 1 1 | 33 21 | (-) 753 | -0.026286 |
| 5 8 1 7 | 1 1 2 1 | 7 23 | (-) 799 | -0.022238 |
| 7 5 2 7 | 1 1 1 1 | 4 18 | (+) 2157 | 0.020410 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9951
Printed all single excitations greater than 0.199166
Printed all double excitations greater than 0.018242
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 36.3061 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3513 %
Double Excitation Contribution (+/-): 0.2032 % / 0.4455 %
||T1||/||T2|| : 12.3754
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 | | 0.981452 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 6 3 1 1 | 6 9 | (-) 294 | 0.016274 |
| 5 1 1 2 | 6 3 3 1 | 18 9 | (-) 306 | -0.017437 |
| 2 1 5 1 | 1 5 1 2 | 14 10 | (+) 1049 | -0.019892 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9819
Printed all single excitations greater than 0.199350
Printed all double excitations greater than 0.016109
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 38.6179 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3220 %
Double Excitation Contribution (+/-): 0.2332 % / 0.4448 %
||T1||/||T2|| : 12.1030
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 | | 0.966705 |
+-----------------------------------------------------------------------------+
| 2 1 5 1 | 2 5 1 2 | 15 10 | (+) 1050 | -0.017184 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9669
Printed all single excitations greater than 0.199321
Printed all double excitations greater than 0.016469
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2254
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 8
Start vector guessed from diagonal
... selected element no. 19
Start vector guessed from diagonal
... selected element no. 20
SYMMETRY CLASS NR. 7
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.0237441803 27.8574962234
2 1.3468254933 36.6489859621
3 1.4695217837 39.9877218602
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -197.799960999704211
@@ 7 2 -197.476879686719030
@@ 7 3 -197.354183396359701
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 27.8575 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1283 %
Double Excitation Contribution : 2.8717 %
||T1||/||T2|| : 5.8157
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 | | 0.966284 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 6 1 2 3 | 12 5 | 156 | -0.053876 |
| 5 1 1 3 | 6 2 1 1 | 6 9 | 294 | 0.057515 |
| 1 1 5 3 | 2 2 2 1 | 29 9 | 317 | -0.053581 |
| 5 5 1 7 | 2 6 2 1 | 8 23 | 800 | -0.054871 |
| 2 5 6 7 | 2 4 1 1 | 34 21 | 754 | -0.046419 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9736
Printed all single excitations greater than 0.197107
Printed all double excitations greater than 0.033892
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 36.6490 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9386 %
Double Excitation Contribution : 2.0614 %
||T1||/||T2|| : 6.8928
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 | | 0.972152 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 1 2 2 1 | 7 9 | 295 | 0.031031 |
| 6 1 2 3 | 1 2 1 1 | 19 9 | 307 | -0.036504 |
| 1 1 5 3 | 5 1 2 1 | 32 8 | 284 | 0.033835 |
| 1 5 5 7 | 2 4 1 1 | 24 21 | 744 | -0.029963 |
| 2 5 6 7 | 2 5 1 1 | 34 22 | 790 | -0.041285 |
| 1 5 7 5 | 2 4 1 2 | 20 29 | 1791 | -0.031086 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9758
Printed all single excitations greater than 0.197928
Printed all double excitations greater than 0.028715
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 39.9877 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8512 %
Double Excitation Contribution : 2.1488 %
||T1||/||T2|| : 6.7481
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 | | 0.964501 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 1 2 2 1 | 7 9 | 295 | -0.032568 |
| 6 1 2 3 | 2 2 1 1 | 20 9 | 308 | -0.034735 |
| 2 1 6 3 | 1 1 1 1 | 33 8 | 285 | 0.031578 |
| 1 5 5 7 | 3 4 1 1 | 25 21 | 745 | -0.029553 |
| 3 5 7 7 | 1 5 1 1 | 35 22 | 791 | -0.040984 |
| 5 5 3 5 | 2 6 1 2 | 9 31 | 1826 | -0.030552 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9680
Printed all single excitations greater than 0.197840
Printed all double excitations greater than 0.029318
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 4485
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 8
Start vector guessed from diagonal
... selected element no. 19
Start vector guessed from diagonal
... selected element no. 20
SYMMETRY CLASS NR. 7
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.9625037367 26.1910589831
2 1.3342248632 36.3061053756
3 1.4191809375 38.6178777545
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -197.861201443314968
@@ 7 2 -197.489480316800780
@@ 7 3 -197.404524242497388
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 26.1911 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1681 %
Double Excitation Contribution (+/-): 0.2316 % / 0.6003 %
||T1||/||T2|| : 10.9181
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 | | 0.971151 |
| 5 3 | 2 1 | 9 | | -0.208384 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 2 1 1 | 6 9 | (-) 294 | 0.026529 |
| 5 1 1 3 | 1 2 2 1 | 7 9 | (+) 295 | 0.019059 |
| 1 1 5 3 | 2 2 2 1 | 29 9 | (-) 317 | -0.025732 |
| 5 7 1 5 | 4 2 2 1 | 10 14 | (-) 478 | -0.019472 |
| 5 5 1 7 | 2 6 2 1 | 8 23 | (-) 800 | -0.026286 |
| 2 5 6 7 | 2 4 1 1 | 34 21 | (+) 754 | -0.020410 |
| 2 5 6 7 | 2 4 1 1 | 34 21 | (-) 754 | -0.022238 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9951
Printed all single excitations greater than 0.199166
Printed all double excitations greater than 0.018242
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 36.3061 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3513 %
Double Excitation Contribution (+/-): 0.2032 % / 0.4455 %
||T1||/||T2|| : 12.3754
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 | | 0.981452 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 1 2 2 1 | 7 9 | (-) 295 | 0.016274 |
| 6 1 2 3 | 1 2 1 1 | 19 9 | (-) 307 | -0.017437 |
| 7 1 1 1 | 1 2 2 3 | 3 12 | (+) 1383 | -0.019892 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9819
Printed all single excitations greater than 0.199350
Printed all double excitations greater than 0.016109
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 38.6179 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3220 %
Double Excitation Contribution (+/-): 0.2332 % / 0.4448 %
||T1||/||T2|| : 12.1030
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 | | 0.966705 |
+-----------------------------------------------------------------------------+
| 7 1 1 1 | 2 2 2 3 | 4 12 | (+) 1384 | -0.017184 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9669
Printed all single excitations greater than 0.199321
Printed all double excitations greater than 0.016469
*******************************************************************************
--------------------------
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 1.3053198374 35.5195596132
2 1.3110031338 35.6742099756
3 1.9100340907 51.9746714958
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -197.518385342593263
@@ 8 2 -197.512702046175065
@@ 8 3 -196.913671089336901
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 35.5196 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2504 %
Double Excitation Contribution : 1.7496 %
||T1||/||T2|| : 7.4937
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 | | 0.697637 |
| 3 6 | 1 1 | 10 | | -0.697631 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 4 1 2 3 | 10 3 | 82 | 0.018900 |
| 5 4 1 1 | 6 1 2 3 | 12 3 | 84 | -0.018900 |
| 5 4 1 1 | 4 1 3 3 | 16 3 | 88 | -0.012555 |
| 5 4 1 1 | 6 1 3 3 | 18 3 | 90 | 0.012555 |
| 1 4 5 1 | 1 1 1 3 | 23 3 | 95 | -0.007903 |
| 1 4 5 1 | 3 1 1 3 | 25 3 | 97 | 0.007903 |
| 1 4 5 1 | 2 1 2 3 | 29 3 | 101 | 0.005799 |
| 1 4 5 1 | 4 1 2 3 | 31 3 | 103 | -0.005799 |
| 3 4 7 1 | 2 1 1 3 | 36 3 | 108 | -0.006930 |
| 5 3 1 2 | 2 1 1 1 | 2 4 | 110 | 0.006930 |
| 5 3 1 2 | 4 2 3 1 | 16 5 | 160 | -0.025244 |
| 5 3 1 2 | 6 2 3 1 | 18 5 | 162 | 0.025244 |
| 7 3 3 2 | 2 2 1 1 | 22 5 | 166 | 0.021414 |
| 1 3 5 2 | 2 2 1 1 | 24 5 | 168 | -0.021415 |
| 1 3 5 2 | 2 2 2 1 | 29 5 | 173 | 0.026426 |
| 1 3 5 2 | 4 2 2 1 | 31 5 | 175 | -0.026426 |
| 3 3 7 2 | 1 2 1 1 | 35 5 | 179 | -0.017839 |
| 5 2 1 3 | 1 1 1 1 | 1 6 | 181 | 0.017839 |
| 7 2 3 3 | 2 2 1 1 | 22 7 | 238 | 0.016879 |
| 1 2 5 3 | 2 2 1 1 | 24 7 | 240 | -0.014235 |
| 1 2 5 3 | 1 2 2 1 | 28 7 | 244 | -0.008833 |
| 1 2 5 3 | 3 2 2 1 | 30 7 | 246 | 0.009801 |
| 5 8 1 5 | 6 1 2 1 | 12 8 | 264 | 0.014235 |
| 5 8 1 5 | 2 1 3 1 | 14 8 | 266 | -0.016879 |
| 5 8 1 5 | 6 1 3 1 | 18 8 | 270 | -0.009801 |
| 6 8 2 5 | 2 1 1 1 | 20 8 | 272 | 0.008833 |
| 5 7 1 6 | 2 2 2 1 | 8 11 | 368 | 0.013959 |
| 5 7 1 6 | 4 2 2 1 | 10 11 | 370 | -0.013958 |
| 5 7 1 6 | 2 2 3 1 | 14 11 | 374 | -0.008318 |
| 5 7 1 6 | 4 2 3 1 | 16 11 | 376 | 0.008318 |
| 5 6 1 7 | 1 2 1 1 | 1 13 | 433 | -0.011960 |
| 5 6 1 7 | 3 2 1 1 | 3 13 | 435 | 0.010401 |
| 5 6 1 7 | 1 2 2 1 | 7 13 | 439 | 0.007777 |
| 5 6 1 7 | 3 2 2 1 | 9 13 | 441 | -0.008637 |
| 5 6 1 7 | 6 2 2 1 | 12 13 | 444 | -0.005430 |
| 5 6 1 7 | 2 2 3 1 | 14 13 | 446 | 0.023118 |
| 5 6 1 7 | 4 2 3 1 | 16 13 | 448 | -0.024350 |
| 6 6 2 7 | 1 2 1 1 | 19 13 | 451 | -0.006200 |
| 6 6 2 7 | 2 2 1 1 | 20 13 | 452 | -0.014033 |
| 7 6 3 7 | 2 1 1 1 | 22 12 | 418 | 0.005430 |
| 7 6 3 7 | 2 2 1 1 | 22 13 | 454 | 0.016670 |
| 1 6 5 7 | 2 1 1 1 | 24 12 | 420 | 0.024350 |
| 1 6 5 7 | 4 1 1 1 | 26 12 | 422 | -0.023118 |
| 1 6 5 7 | 2 1 2 1 | 29 12 | 425 | 0.006200 |
| 1 6 5 7 | 3 1 2 1 | 30 12 | 426 | -0.016669 |
| 1 6 5 7 | 5 1 2 1 | 32 12 | 428 | 0.014034 |
| 1 6 5 7 | 5 2 1 1 | 27 13 | 459 | -0.010401 |
| 1 6 5 7 | 2 2 2 1 | 29 13 | 461 | 0.011961 |
| 2 6 6 7 | 1 2 1 1 | 33 13 | 465 | 0.008638 |
| 3 6 7 7 | 1 2 1 1 | 35 13 | 467 | -0.007777 |
| 6 4 1 2 | 1 1 2 1 | 3 7 | 609 | 0.006301 |
| 1 4 6 2 | 1 1 1 1 | 18 7 | 624 | 0.006252 |
| 6 7 1 5 | 2 2 3 2 | 6 16 | 819 | 0.010150 |
| 5 7 2 5 | 1 2 1 2 | 7 16 | 820 | 0.008883 |
| 5 7 2 5 | 4 2 1 2 | 10 16 | 823 | 0.008883 |
| 2 7 5 5 | 2 2 2 2 | 17 16 | 830 | 0.010473 |
| 1 7 6 5 | 1 2 1 2 | 18 16 | 831 | -0.007508 |
| 1 7 6 5 | 4 2 1 2 | 21 16 | 834 | -0.010473 |
| 6 8 1 6 | 1 1 3 1 | 5 17 | 841 | -0.005584 |
| 6 5 1 7 | 2 2 3 1 | 6 19 | 888 | 0.007276 |
| 6 5 1 7 | 1 3 2 1 | 3 20 | 908 | 0.006824 |
| 6 5 1 7 | 1 6 2 1 | 3 23 | 977 | -0.006824 |
| 5 5 2 7 | 1 2 1 1 | 7 19 | 889 | 0.007079 |
| 5 5 2 7 | 2 2 1 1 | 8 19 | 890 | 0.006110 |
| 5 5 2 7 | 4 2 1 1 | 10 19 | 892 | 0.007079 |
| 2 5 5 7 | 2 2 2 1 | 17 19 | 899 | 0.008130 |
| 1 5 6 7 | 1 2 1 1 | 18 19 | 900 | -0.007049 |
| 1 5 6 7 | 4 2 1 1 | 21 19 | 903 | -0.008130 |
| 7 1 1 2 | 1 2 2 1 | 3 8 | 1161 | -0.006301 |
| 3 1 5 2 | 2 2 2 1 | 17 8 | 1175 | -0.006250 |
| 7 6 1 5 | 2 2 3 2 | 6 16 | 1348 | -0.010150 |
| 5 6 3 5 | 2 2 1 2 | 9 16 | 1351 | 0.008883 |
| 5 6 3 5 | 5 2 1 2 | 12 16 | 1354 | -0.008883 |
| 3 6 5 5 | 2 2 2 2 | 17 16 | 1359 | 0.007508 |
| 1 6 7 5 | 2 2 1 2 | 20 16 | 1362 | -0.010473 |
| 1 6 7 5 | 5 2 1 2 | 23 16 | 1365 | -0.010473 |
| 7 5 1 6 | 1 1 3 1 | 5 17 | 1370 | 0.005584 |
| 7 5 1 6 | 1 2 2 1 | 3 18 | 1391 | 0.006824 |
| 7 5 1 6 | 2 4 3 1 | 6 20 | 1440 | -0.007276 |
| 7 5 1 6 | 1 5 2 1 | 3 21 | 1460 | 0.006824 |
| 8 5 2 6 | 1 4 1 1 | 7 20 | 1441 | -0.006110 |
| 5 5 3 6 | 2 4 1 1 | 9 20 | 1443 | 0.007079 |
| 5 5 3 6 | 5 4 1 1 | 12 20 | 1446 | -0.007079 |
| 3 5 5 6 | 2 4 2 1 | 17 20 | 1451 | 0.007047 |
| 1 5 7 6 | 2 4 1 1 | 20 20 | 1454 | -0.008130 |
| 1 5 7 6 | 5 4 1 1 | 23 20 | 1457 | -0.008130 |
| 8 5 1 5 | 1 1 1 2 | 1 26 | 1852 | -0.006014 |
| 8 5 1 5 | 1 1 2 2 | 2 26 | 1853 | 0.007308 |
| 8 5 1 5 | 1 6 3 2 | 3 31 | 1919 | 0.005430 |
| 7 5 2 5 | 1 2 1 2 | 4 27 | 1868 | 0.005451 |
| 6 5 3 5 | 1 1 1 2 | 6 26 | 1857 | 0.012030 |
| 6 5 3 5 | 1 2 1 2 | 6 27 | 1870 | -0.006200 |
| 6 5 3 5 | 1 6 1 2 | 6 31 | 1922 | 0.006014 |
| 6 5 3 5 | 2 6 1 2 | 7 31 | 1923 | -0.007308 |
| 4 5 5 5 | 1 1 1 2 | 8 26 | 1859 | 0.013262 |
| 4 5 5 5 | 1 2 2 2 | 9 27 | 1873 | 0.014102 |
| 3 5 6 5 | 2 6 1 1 | 11 25 | 1849 | 0.005429 |
| 3 5 6 5 | 2 2 1 2 | 11 27 | 1875 | 0.011467 |
| 3 5 6 5 | 2 6 1 2 | 11 31 | 1927 | -0.013262 |
| 2 5 7 5 | 2 6 1 2 | 13 31 | 1929 | -0.012030 |
| 8 6 1 6 | 1 2 1 1 | 1 33 | 1943 | -0.011466 |
| 8 6 1 6 | 1 2 3 1 | 3 33 | 1945 | -0.014102 |
| 4 6 5 6 | 1 1 2 1 | 9 32 | 1938 | -0.005451 |
| 3 6 6 6 | 2 1 1 1 | 11 32 | 1940 | -0.006200 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9944
Printed all single excitations greater than 0.198243
Printed all double excitations greater than 0.005291
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 35.6742 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1698 %
Double Excitation Contribution : 1.8302 %
||T1||/||T2|| : 7.3238
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 | | 0.698178 |
| 3 6 | 1 1 | 10 | | 0.698159 |
+-----------------------------------------------------------------------------+
| 5 6 1 7 | 4 2 3 1 | 16 13 | 448 | -0.027984 |
| 1 6 5 7 | 2 1 1 1 | 24 12 | 420 | -0.027983 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9882
Printed all single excitations greater than 0.198161
Printed all double excitations greater than 0.027057
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 51.9747 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5584 %
Double Excitation Contribution : 3.4416 %
||T1||/||T2|| : 5.2969
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 | | -0.692624 |
| 7 2 | 1 1 | 4 | | 0.693620 |
+-----------------------------------------------------------------------------+
| 7 3 3 2 | 2 2 1 1 | 22 5 | 166 | 0.044350 |
| 1 3 5 2 | 2 2 1 1 | 24 5 | 168 | -0.044275 |
| 3 3 7 2 | 1 2 1 1 | 35 5 | 179 | -0.040774 |
| 5 2 1 3 | 1 1 1 1 | 1 6 | 181 | 0.040719 |
| 7 6 3 7 | 2 2 1 1 | 22 13 | 454 | 0.041666 |
| 1 6 5 7 | 3 1 2 1 | 30 12 | 426 | -0.041722 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9857
Printed all single excitations greater than 0.196528
Printed all double excitations greater than 0.037103
*******************************************************************************
--------------------------
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 1.2655201050 34.4365538027
2 1.3060048729 35.5382003763
3 1.8866197692 51.3375353966
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -197.558185075019111
@@ 8 2 -197.517700307133140
@@ 8 3 -196.937085410867070
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 34.4366 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4015 %
Double Excitation Contribution (+/-): 0.2067 % / 0.3918 %
||T1||/||T2|| : 12.8875
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 | | 0.698182 |
| 3 6 | 1 1 | 10 | | 0.698182 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 4 1 2 3 | 10 3 | (-) 82 | -0.009076 |
| 5 4 1 1 | 6 1 2 3 | 12 3 | (-) 84 | -0.009076 |
| 5 4 1 1 | 4 1 3 3 | 16 3 | (+) 88 | 0.005239 |
| 5 4 1 1 | 4 1 3 3 | 16 3 | (-) 88 | 0.005741 |
| 5 4 1 1 | 6 1 3 3 | 18 3 | (+) 90 | 0.005239 |
| 5 4 1 1 | 6 1 3 3 | 18 3 | (-) 90 | 0.005741 |
| 1 4 5 1 | 1 1 1 3 | 23 3 | (-) 95 | 0.003787 |
| 1 4 5 1 | 3 1 1 3 | 25 3 | (-) 97 | 0.003787 |
| 3 4 7 1 | 2 1 1 3 | 36 3 | (-) 108 | 0.003347 |
| 5 3 1 2 | 2 1 1 1 | 2 4 | (-) 110 | 0.003347 |
| 5 3 1 2 | 4 2 3 1 | 16 5 | (-) 160 | 0.011983 |
| 5 3 1 2 | 6 2 3 1 | 18 5 | (-) 162 | 0.011984 |
| 7 3 3 2 | 2 2 1 1 | 22 5 | (+) 166 | -0.009137 |
| 7 3 3 2 | 2 2 1 1 | 22 5 | (-) 166 | -0.009884 |
| 1 3 5 2 | 2 2 1 1 | 24 5 | (+) 168 | -0.009137 |
| 1 3 5 2 | 2 2 1 1 | 24 5 | (-) 168 | -0.009884 |
| 1 3 5 2 | 2 2 2 1 | 29 5 | (-) 173 | -0.012665 |
| 1 3 5 2 | 4 2 2 1 | 31 5 | (-) 175 | -0.012665 |
| 3 3 7 2 | 1 2 1 1 | 35 5 | (+) 179 | 0.008154 |
| 3 3 7 2 | 1 2 1 1 | 35 5 | (-) 179 | 0.008154 |
| 5 2 1 3 | 1 1 1 1 | 1 6 | (+) 181 | 0.008154 |
| 5 2 1 3 | 1 1 1 1 | 1 6 | (-) 181 | 0.008153 |
| 7 2 3 3 | 2 2 1 1 | 22 7 | (-) 238 | -0.008135 |
| 1 2 5 3 | 2 2 1 1 | 24 7 | (-) 240 | -0.006707 |
| 1 2 5 3 | 1 2 2 1 | 28 7 | (+) 244 | 0.004691 |
| 1 2 5 3 | 1 2 2 1 | 28 7 | (-) 244 | 0.003978 |
| 1 2 5 3 | 3 2 2 1 | 30 7 | (-) 246 | 0.004661 |
| 5 8 1 5 | 6 1 2 1 | 12 8 | (+) 264 | -0.005535 |
| 5 8 1 5 | 6 1 2 1 | 12 8 | (-) 264 | -0.006707 |
| 5 8 1 5 | 2 1 3 1 | 14 8 | (-) 266 | -0.008135 |
| 5 8 1 5 | 6 1 3 1 | 18 8 | (-) 270 | 0.004662 |
| 6 8 2 5 | 2 1 1 1 | 20 8 | (-) 272 | 0.003978 |
| 5 7 1 6 | 2 2 2 1 | 8 11 | (-) 368 | -0.006730 |
| 5 7 1 6 | 4 2 2 1 | 10 11 | (-) 370 | -0.006730 |
| 5 7 1 6 | 2 2 3 1 | 14 11 | (+) 374 | 0.003960 |
| 5 7 1 6 | 2 2 3 1 | 14 11 | (-) 374 | 0.003769 |
| 5 7 1 6 | 4 2 3 1 | 16 11 | (+) 376 | 0.003960 |
| 5 7 1 6 | 4 2 3 1 | 16 11 | (-) 376 | 0.003769 |
| 5 6 1 7 | 1 2 1 1 | 1 13 | (-) 433 | 0.005849 |
| 5 6 1 7 | 3 2 1 1 | 3 13 | (+) 435 | 0.004708 |
| 5 6 1 7 | 3 2 1 1 | 3 13 | (-) 435 | 0.004960 |
| 5 6 1 7 | 1 2 2 1 | 7 13 | (-) 439 | -0.003359 |
| 5 6 1 7 | 3 2 2 1 | 9 13 | (+) 441 | -0.003386 |
| 5 6 1 7 | 3 2 2 1 | 9 13 | (-) 441 | -0.004036 |
| 5 6 1 7 | 2 2 3 1 | 14 13 | (-) 446 | -0.009395 |
| 5 6 1 7 | 4 2 3 1 | 16 13 | (+) 448 | -0.005391 |
| 5 6 1 7 | 4 2 3 1 | 16 13 | (-) 448 | -0.011547 |
| 6 6 2 7 | 2 2 1 1 | 20 13 | (-) 452 | 0.008316 |
| 7 6 3 7 | 2 2 1 1 | 22 13 | (-) 454 | 0.007095 |
| 1 6 5 7 | 2 1 1 1 | 24 12 | (-) 420 | -0.011547 |
| 1 6 5 7 | 4 1 1 1 | 26 12 | (-) 422 | -0.009395 |
| 1 6 5 7 | 3 1 2 1 | 30 12 | (-) 426 | 0.007095 |
| 1 6 5 7 | 5 1 2 1 | 32 12 | (+) 428 | 0.011640 |
| 1 6 5 7 | 5 1 2 1 | 32 12 | (-) 428 | 0.008316 |
| 1 6 5 7 | 5 2 1 1 | 27 13 | (+) 459 | 0.004708 |
| 1 6 5 7 | 5 2 1 1 | 27 13 | (-) 459 | 0.004960 |
| 1 6 5 7 | 2 2 2 1 | 29 13 | (+) 461 | 0.004868 |
| 1 6 5 7 | 2 2 2 1 | 29 13 | (-) 461 | 0.005849 |
| 2 6 6 7 | 1 2 1 1 | 33 13 | (-) 465 | -0.004036 |
| 3 6 7 7 | 1 2 1 1 | 35 13 | (-) 467 | -0.003359 |
| 6 4 1 2 | 1 1 2 1 | 3 7 | (+) 609 | 0.006012 |
| 6 4 1 2 | 1 1 2 1 | 3 7 | (-) 609 | -0.003403 |
| 6 4 1 2 | 1 1 3 1 | 5 7 | (+) 611 | -0.012664 |
| 6 1 1 3 | 1 1 3 1 | 5 8 | (+) 634 | 0.011764 |
| 6 7 1 5 | 2 2 3 2 | 6 16 | (-) 819 | -0.005031 |
| 5 7 2 5 | 1 2 1 2 | 7 16 | (-) 820 | -0.004412 |
| 5 7 2 5 | 3 2 1 2 | 9 16 | (+) 822 | 0.006478 |
| 5 7 2 5 | 4 2 1 2 | 10 16 | (-) 823 | -0.004249 |
| 2 7 5 5 | 2 2 2 2 | 17 16 | (-) 830 | -0.005176 |
| 1 7 6 5 | 1 2 1 2 | 18 16 | (-) 831 | 0.006130 |
| 1 7 6 5 | 4 2 1 2 | 21 16 | (-) 834 | 0.003744 |
| 6 5 1 7 | 2 2 3 1 | 6 19 | (-) 888 | 0.003619 |
| 6 5 1 7 | 1 6 2 1 | 3 23 | (-) 977 | 0.003367 |
| 5 5 2 7 | 1 2 1 1 | 7 19 | (-) 889 | 0.003381 |
| 5 5 2 7 | 4 2 1 1 | 10 19 | (-) 892 | 0.003545 |
| 1 5 6 7 | 1 2 1 1 | 18 19 | (-) 900 | -0.003457 |
| 1 5 6 7 | 4 2 1 1 | 21 19 | (+) 903 | 0.005275 |
| 1 5 6 7 | 4 2 1 1 | 21 19 | (-) 903 | -0.004041 |
| 7 1 1 2 | 1 2 2 1 | 3 8 | (+) 1161 | 0.006012 |
| 7 1 1 2 | 1 2 2 1 | 3 8 | (-) 1161 | -0.003403 |
| 7 1 1 2 | 1 2 3 1 | 5 8 | (+) 1163 | -0.012665 |
| 7 1 1 2 | 1 3 3 1 | 5 9 | (+) 1186 | 0.011764 |
| 7 6 1 5 | 2 2 3 2 | 6 16 | (-) 1348 | -0.005031 |
| 5 6 3 5 | 1 2 1 2 | 8 16 | (+) 1350 | 0.006478 |
| 5 6 3 5 | 2 2 1 2 | 9 16 | (-) 1351 | 0.004249 |
| 5 6 3 5 | 5 2 1 2 | 12 16 | (-) 1354 | -0.004412 |
| 3 6 5 5 | 2 2 2 2 | 17 16 | (-) 1359 | 0.006130 |
| 1 6 7 5 | 2 2 1 2 | 20 16 | (-) 1362 | -0.003744 |
| 1 6 7 5 | 5 2 1 2 | 23 16 | (-) 1365 | -0.005176 |
| 7 5 1 6 | 1 2 2 1 | 3 18 | (-) 1391 | 0.003367 |
| 7 5 1 6 | 2 4 3 1 | 6 20 | (-) 1440 | 0.003619 |
| 5 5 3 6 | 2 4 1 1 | 9 20 | (-) 1443 | -0.003545 |
| 5 5 3 6 | 5 4 1 1 | 12 20 | (-) 1446 | 0.003381 |
| 3 5 5 6 | 2 4 2 1 | 17 20 | (-) 1451 | -0.003457 |
| 1 5 7 6 | 2 4 1 1 | 20 20 | (-) 1454 | 0.004041 |
| 4 1 5 1 | 1 5 2 3 | 9 15 | (+) 1717 | 0.005534 |
| 8 2 1 2 | 1 2 1 1 | 1 17 | (+) 1735 | -0.004691 |
| 8 5 1 5 | 1 1 2 2 | 2 26 | (-) 1853 | 0.003609 |
| 6 5 3 5 | 1 1 1 2 | 6 26 | (+) 1857 | 0.005391 |
| 6 5 3 5 | 1 1 1 2 | 6 26 | (-) 1857 | 0.006033 |
| 6 5 3 5 | 2 1 1 2 | 7 26 | (+) 1858 | -0.004868 |
| 6 5 3 5 | 2 5 1 2 | 7 30 | (+) 1910 | 0.003385 |
| 6 5 3 5 | 2 6 1 2 | 7 31 | (-) 1923 | 0.003609 |
| 4 5 5 5 | 1 1 1 2 | 8 26 | (-) 1859 | 0.004524 |
| 4 5 5 5 | 1 2 2 2 | 9 27 | (-) 1873 | 0.007801 |
| 3 5 6 5 | 2 2 1 2 | 11 27 | (+) 1875 | -0.011640 |
| 3 5 6 5 | 2 2 1 2 | 11 27 | (-) 1875 | 0.005379 |
| 3 5 6 5 | 2 6 1 2 | 11 31 | (-) 1927 | 0.004524 |
| 2 5 7 5 | 2 6 1 2 | 13 31 | (-) 1929 | 0.006033 |
| 8 6 1 6 | 1 2 1 1 | 1 33 | (-) 1943 | 0.005379 |
| 8 6 1 6 | 1 2 3 1 | 3 33 | (-) 1945 | 0.007801 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9899
Printed all single excitations greater than 0.199401
Printed all double excitations greater than 0.003094
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 35.5382 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3107 %
Double Excitation Contribution (+/-): 0.2394 % / 0.4499 %
||T1||/||T2|| : 12.0028
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 | | 0.701406 |
| 3 6 | 1 1 | 10 | | -0.701406 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 4 1 2 3 | 10 3 | (-) 82 | 0.009504 |
| 5 4 1 1 | 6 1 2 3 | 12 3 | (-) 84 | -0.009504 |
| 5 4 1 1 | 4 1 3 3 | 16 3 | (+) 88 | -0.005576 |
| 5 4 1 1 | 4 1 3 3 | 16 3 | (-) 88 | -0.006316 |
| 5 4 1 1 | 6 1 3 3 | 18 3 | (+) 90 | 0.005576 |
| 5 4 1 1 | 6 1 3 3 | 18 3 | (-) 90 | 0.006316 |
| 1 4 5 1 | 1 1 1 3 | 23 3 | (-) 95 | -0.003974 |
| 1 4 5 1 | 3 1 1 3 | 25 3 | (-) 97 | 0.003974 |
| 3 4 7 1 | 2 1 1 3 | 36 3 | (-) 108 | -0.003485 |
| 5 3 1 2 | 2 1 1 1 | 2 4 | (-) 110 | 0.003485 |
| 5 3 1 2 | 4 2 3 1 | 16 5 | (-) 160 | -0.012697 |
| 5 3 1 2 | 6 2 3 1 | 18 5 | (-) 162 | 0.012697 |
| 7 3 3 2 | 2 2 1 1 | 22 5 | (+) 166 | 0.009999 |
| 7 3 3 2 | 2 2 1 1 | 22 5 | (-) 166 | 0.010773 |
| 1 3 5 2 | 2 2 1 1 | 24 5 | (+) 168 | -0.009999 |
| 1 3 5 2 | 2 2 1 1 | 24 5 | (-) 168 | -0.010773 |
| 1 3 5 2 | 2 2 2 1 | 29 5 | (-) 173 | 0.013290 |
| 1 3 5 2 | 4 2 2 1 | 31 5 | (-) 175 | -0.013290 |
| 3 3 7 2 | 1 2 1 1 | 35 5 | (+) 179 | -0.008921 |
| 3 3 7 2 | 1 2 1 1 | 35 5 | (-) 179 | -0.008974 |
| 5 2 1 3 | 1 1 1 1 | 1 6 | (+) 181 | 0.008921 |
| 5 2 1 3 | 1 1 1 1 | 1 6 | (-) 181 | 0.008974 |
| 7 2 3 3 | 2 2 1 1 | 22 7 | (-) 238 | 0.008591 |
| 1 2 5 3 | 2 2 1 1 | 24 7 | (-) 240 | -0.007056 |
| 1 2 5 3 | 1 2 2 1 | 28 7 | (+) 244 | -0.004863 |
| 1 2 5 3 | 1 2 2 1 | 28 7 | (-) 244 | -0.004302 |
| 1 2 5 3 | 3 2 2 1 | 30 7 | (-) 246 | 0.005073 |
| 5 8 1 5 | 6 1 2 1 | 12 8 | (+) 264 | 0.005991 |
| 5 8 1 5 | 6 1 2 1 | 12 8 | (-) 264 | 0.007056 |
| 5 8 1 5 | 2 1 3 1 | 14 8 | (-) 266 | -0.008591 |
| 5 8 1 5 | 6 1 3 1 | 18 8 | (-) 270 | -0.005073 |
| 6 8 2 5 | 2 1 1 1 | 20 8 | (-) 272 | 0.004302 |
| 5 7 1 6 | 2 2 2 1 | 8 11 | (-) 368 | 0.007020 |
| 5 7 1 6 | 4 2 2 1 | 10 11 | (-) 370 | -0.007020 |
| 5 7 1 6 | 2 2 3 1 | 14 11 | (+) 374 | -0.004307 |
| 5 7 1 6 | 2 2 3 1 | 14 11 | (-) 374 | -0.004185 |
| 5 7 1 6 | 4 2 3 1 | 16 11 | (+) 376 | 0.004307 |
| 5 7 1 6 | 4 2 3 1 | 16 11 | (-) 376 | 0.004185 |
| 5 6 1 7 | 1 2 1 1 | 1 13 | (-) 433 | -0.006110 |
| 5 6 1 7 | 3 2 1 1 | 3 13 | (+) 435 | 0.005159 |
| 5 6 1 7 | 3 2 1 1 | 3 13 | (-) 435 | 0.005136 |
| 5 6 1 7 | 1 2 2 1 | 7 13 | (-) 439 | 0.003697 |
| 5 6 1 7 | 3 2 2 1 | 9 13 | (+) 441 | -0.004022 |
| 5 6 1 7 | 3 2 2 1 | 9 13 | (-) 441 | -0.004560 |
| 5 6 1 7 | 2 2 3 1 | 14 13 | (-) 446 | 0.010089 |
| 5 6 1 7 | 4 2 3 1 | 16 13 | (+) 448 | -0.006196 |
| 5 6 1 7 | 4 2 3 1 | 16 13 | (-) 448 | -0.013783 |
| 6 6 2 7 | 2 2 1 1 | 20 13 | (-) 452 | -0.009532 |
| 7 6 3 7 | 2 2 1 1 | 22 13 | (-) 454 | 0.005916 |
| 1 6 5 7 | 2 1 1 1 | 24 12 | (-) 420 | 0.013783 |
| 1 6 5 7 | 4 1 1 1 | 26 12 | (-) 422 | -0.010089 |
| 1 6 5 7 | 3 1 2 1 | 30 12 | (-) 426 | -0.005916 |
| 1 6 5 7 | 5 1 2 1 | 32 12 | (+) 428 | 0.012826 |
| 1 6 5 7 | 5 1 2 1 | 32 12 | (-) 428 | 0.009532 |
| 1 6 5 7 | 5 2 1 1 | 27 13 | (+) 459 | -0.005159 |
| 1 6 5 7 | 5 2 1 1 | 27 13 | (-) 459 | -0.005136 |
| 1 6 5 7 | 2 2 2 1 | 29 13 | (+) 461 | 0.005107 |
| 1 6 5 7 | 2 2 2 1 | 29 13 | (-) 461 | 0.006110 |
| 2 6 6 7 | 1 2 1 1 | 33 13 | (-) 465 | 0.004560 |
| 3 6 7 7 | 1 2 1 1 | 35 13 | (-) 467 | -0.003697 |
| 6 4 1 2 | 1 1 2 1 | 3 7 | (+) 609 | -0.006336 |
| 6 4 1 2 | 1 1 2 1 | 3 7 | (-) 609 | 0.003410 |
| 6 4 1 2 | 1 1 3 1 | 5 7 | (+) 611 | 0.013358 |
| 1 4 6 2 | 1 1 1 1 | 18 7 | (-) 624 | 0.003856 |
| 6 1 1 3 | 1 1 3 1 | 5 8 | (+) 634 | -0.012365 |
| 6 7 1 5 | 1 2 2 2 | 3 16 | (-) 816 | 0.003343 |
| 6 7 1 5 | 2 2 3 2 | 6 16 | (-) 819 | -0.005109 |
| 5 7 2 5 | 1 2 1 2 | 7 16 | (-) 820 | -0.004335 |
| 5 7 2 5 | 3 2 1 2 | 9 16 | (+) 822 | 0.006748 |
| 5 7 2 5 | 4 2 1 2 | 10 16 | (-) 823 | -0.004335 |
| 2 7 5 5 | 2 2 2 2 | 17 16 | (-) 830 | -0.003795 |
| 1 7 6 5 | 1 2 1 2 | 18 16 | (-) 831 | 0.006279 |
| 1 7 6 5 | 4 2 1 2 | 21 16 | (-) 834 | 0.003795 |
| 6 5 1 7 | 2 2 3 1 | 6 19 | (-) 888 | -0.003664 |
| 5 5 2 7 | 1 2 1 1 | 7 19 | (-) 889 | -0.003434 |
| 5 5 2 7 | 4 2 1 1 | 10 19 | (-) 892 | -0.003434 |
| 1 5 6 7 | 1 1 1 1 | 18 18 | (+) 877 | -0.004873 |
| 1 5 6 7 | 1 1 1 1 | 18 18 | (-) 877 | 0.003853 |
| 1 5 6 7 | 1 2 1 1 | 18 19 | (+) 900 | -0.007090 |
| 1 5 6 7 | 1 2 1 1 | 18 19 | (-) 900 | 0.005576 |
| 7 1 1 2 | 1 2 2 1 | 3 8 | (+) 1161 | 0.006336 |
| 7 1 1 2 | 1 2 2 1 | 3 8 | (-) 1161 | -0.003410 |
| 7 1 1 2 | 1 2 3 1 | 5 8 | (+) 1163 | -0.013358 |
| 7 1 1 2 | 1 3 3 1 | 5 9 | (+) 1186 | 0.012364 |
| 3 1 5 2 | 2 2 2 1 | 17 8 | (-) 1175 | -0.003858 |
| 7 6 1 5 | 1 2 2 2 | 3 16 | (-) 1345 | -0.003343 |
| 7 6 1 5 | 2 2 3 2 | 6 16 | (-) 1348 | 0.005109 |
| 5 6 3 5 | 1 2 1 2 | 8 16 | (+) 1350 | -0.006748 |
| 5 6 3 5 | 2 2 1 2 | 9 16 | (-) 1351 | -0.004335 |
| 5 6 3 5 | 5 2 1 2 | 12 16 | (-) 1354 | 0.004335 |
| 3 6 5 5 | 2 2 2 2 | 17 16 | (-) 1359 | -0.006278 |
| 1 6 7 5 | 2 2 1 2 | 20 16 | (-) 1362 | 0.003795 |
| 1 6 7 5 | 5 2 1 2 | 23 16 | (-) 1365 | 0.003795 |
| 7 5 1 6 | 2 4 3 1 | 6 20 | (-) 1440 | 0.003664 |
| 5 5 3 6 | 2 4 1 1 | 9 20 | (-) 1443 | -0.003434 |
| 5 5 3 6 | 5 4 1 1 | 12 20 | (-) 1446 | 0.003434 |
| 3 5 5 6 | 2 3 2 1 | 17 19 | (-) 1428 | -0.003853 |
| 3 5 5 6 | 2 4 2 1 | 17 20 | (-) 1451 | -0.005576 |
| 4 1 5 1 | 1 5 2 3 | 9 15 | (+) 1717 | 0.005991 |
| 8 2 1 2 | 1 2 1 1 | 1 17 | (+) 1735 | -0.004863 |
| 8 5 1 5 | 1 1 2 2 | 2 26 | (-) 1853 | -0.003674 |
| 6 5 3 5 | 1 1 1 2 | 6 26 | (+) 1857 | -0.006197 |
| 6 5 3 5 | 1 1 1 2 | 6 26 | (-) 1857 | -0.008205 |
| 6 5 3 5 | 2 1 1 2 | 7 26 | (+) 1858 | 0.005107 |
| 6 5 3 5 | 2 5 1 2 | 7 30 | (+) 1910 | -0.004022 |
| 6 5 3 5 | 2 6 1 2 | 7 31 | (-) 1923 | 0.003674 |
| 4 5 5 5 | 1 1 1 2 | 8 26 | (-) 1859 | -0.004512 |
| 4 5 5 5 | 1 2 2 2 | 9 27 | (-) 1873 | -0.008236 |
| 3 5 6 5 | 2 2 1 2 | 11 27 | (+) 1875 | 0.012826 |
| 3 5 6 5 | 2 2 1 2 | 11 27 | (-) 1875 | -0.004620 |
| 3 5 6 5 | 2 6 1 2 | 11 31 | (-) 1927 | 0.004512 |
| 2 5 7 5 | 2 6 1 2 | 13 31 | (-) 1929 | 0.008205 |
| 8 6 1 6 | 1 2 1 1 | 1 33 | (-) 1943 | 0.004621 |
| 8 6 1 6 | 1 2 3 1 | 3 33 | (-) 1945 | 0.008237 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9949
Printed all single excitations greater than 0.199309
Printed all double excitations greater than 0.003321
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 51.3375 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6279 %
Double Excitation Contribution (+/-): 0.4804 % / 0.8916 %
||T1||/||T2|| : 8.4783
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 | | 0.697682 |
| 7 2 | 1 1 | 4 | | 0.697671 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 4 1 2 3 | 10 3 | (-) 82 | 0.009371 |
| 5 4 1 1 | 6 1 2 3 | 12 3 | (-) 84 | 0.009369 |
| 5 4 1 1 | 4 1 3 3 | 16 3 | (+) 88 | -0.007686 |
| 5 4 1 1 | 4 1 3 3 | 16 3 | (-) 88 | -0.014180 |
| 5 4 1 1 | 6 1 3 3 | 18 3 | (+) 90 | -0.007686 |
| 5 4 1 1 | 6 1 3 3 | 18 3 | (-) 90 | -0.014180 |
| 1 4 5 1 | 2 1 2 3 | 29 3 | (-) 101 | 0.005733 |
| 1 4 5 1 | 4 1 2 3 | 31 3 | (-) 103 | 0.005732 |
| 5 3 1 2 | 6 1 1 1 | 6 4 | (-) 114 | 0.004726 |
| 5 3 1 2 | 2 1 2 1 | 8 4 | (-) 116 | 0.004726 |
| 5 3 1 2 | 4 2 3 1 | 16 5 | (-) 160 | -0.015932 |
| 5 3 1 2 | 6 2 3 1 | 18 5 | (-) 162 | -0.015932 |
| 7 3 3 2 | 2 2 1 1 | 22 5 | (+) 166 | 0.022326 |
| 7 3 3 2 | 2 2 1 1 | 22 5 | (-) 166 | 0.022713 |
| 1 3 5 2 | 2 2 1 1 | 24 5 | (+) 168 | 0.022322 |
| 1 3 5 2 | 2 2 1 1 | 24 5 | (-) 168 | 0.022709 |
| 1 3 5 2 | 2 2 2 1 | 29 5 | (-) 173 | 0.013471 |
| 1 3 5 2 | 4 2 2 1 | 31 5 | (-) 175 | 0.013473 |
| 3 3 7 2 | 1 2 1 1 | 35 5 | (+) 179 | -0.019286 |
| 3 3 7 2 | 1 2 1 1 | 35 5 | (-) 179 | -0.020879 |
| 5 2 1 3 | 1 1 1 1 | 1 6 | (+) 181 | -0.019290 |
| 5 2 1 3 | 1 1 1 1 | 1 6 | (-) 181 | -0.020884 |
| 7 2 3 3 | 2 2 1 1 | 22 7 | (-) 238 | 0.007584 |
| 1 2 5 3 | 2 2 1 1 | 24 7 | (-) 240 | 0.007933 |
| 1 2 5 3 | 1 2 2 1 | 28 7 | (-) 244 | -0.011939 |
| 1 2 5 3 | 3 2 2 1 | 30 7 | (-) 246 | -0.010146 |
| 5 8 1 5 | 6 1 2 1 | 12 8 | (+) 264 | 0.012077 |
| 5 8 1 5 | 6 1 2 1 | 12 8 | (-) 264 | 0.007933 |
| 5 8 1 5 | 2 1 3 1 | 14 8 | (-) 266 | 0.007584 |
| 5 8 1 5 | 6 1 3 1 | 18 8 | (-) 270 | -0.010144 |
| 6 8 2 5 | 2 1 1 1 | 20 8 | (-) 272 | -0.011942 |
| 5 7 1 6 | 2 2 2 1 | 8 11 | (-) 368 | 0.006351 |
| 5 7 1 6 | 4 2 2 1 | 10 11 | (-) 370 | 0.006350 |
| 5 7 1 6 | 2 2 3 1 | 14 11 | (+) 374 | -0.008414 |
| 5 7 1 6 | 2 2 3 1 | 14 11 | (-) 374 | -0.010349 |
| 5 7 1 6 | 4 2 3 1 | 16 11 | (+) 376 | -0.008414 |
| 5 7 1 6 | 4 2 3 1 | 16 11 | (-) 376 | -0.010350 |
| 5 6 1 7 | 1 2 1 1 | 1 13 | (-) 433 | -0.005566 |
| 5 6 1 7 | 3 2 1 1 | 3 13 | (+) 435 | -0.005250 |
| 5 6 1 7 | 3 2 1 1 | 3 13 | (-) 435 | -0.006045 |
| 5 6 1 7 | 1 2 2 1 | 7 13 | (-) 439 | 0.008495 |
| 5 6 1 7 | 3 2 2 1 | 9 13 | (+) 441 | 0.006947 |
| 5 6 1 7 | 3 2 2 1 | 9 13 | (-) 441 | 0.007551 |
| 5 6 1 7 | 2 2 3 1 | 14 13 | (-) 446 | 0.012240 |
| 5 6 1 7 | 4 2 3 1 | 16 13 | (+) 448 | 0.010081 |
| 5 6 1 7 | 4 2 3 1 | 16 13 | (-) 448 | 0.011495 |
| 6 6 2 7 | 2 2 1 1 | 20 13 | (-) 452 | -0.018362 |
| 7 6 3 7 | 2 2 1 1 | 22 13 | (-) 454 | -0.021227 |
| 1 6 5 7 | 2 1 1 1 | 24 12 | (-) 420 | 0.011492 |
| 1 6 5 7 | 4 1 1 1 | 26 12 | (-) 422 | 0.012242 |
| 1 6 5 7 | 3 1 2 1 | 30 12 | (-) 426 | -0.021225 |
| 1 6 5 7 | 5 1 2 1 | 32 12 | (+) 428 | -0.017328 |
| 1 6 5 7 | 5 1 2 1 | 32 12 | (-) 428 | -0.018362 |
| 1 6 5 7 | 5 2 1 1 | 27 13 | (+) 459 | -0.005252 |
| 1 6 5 7 | 5 2 1 1 | 27 13 | (-) 459 | -0.006047 |
| 1 6 5 7 | 2 2 2 1 | 29 13 | (+) 461 | -0.005324 |
| 1 6 5 7 | 2 2 2 1 | 29 13 | (-) 461 | -0.005564 |
| 2 6 6 7 | 1 2 1 1 | 33 13 | (-) 465 | 0.007553 |
| 3 6 7 7 | 1 2 1 1 | 35 13 | (-) 467 | 0.008493 |
| 5 3 2 1 | 1 1 1 2 | 7 3 | (-) 521 | -0.004968 |
| 1 3 6 1 | 1 1 1 2 | 18 3 | (-) 532 | 0.006150 |
| 6 4 1 2 | 1 1 2 1 | 3 7 | (+) 609 | -0.007430 |
| 6 4 1 2 | 1 1 3 1 | 5 7 | (+) 611 | 0.014965 |
| 2 4 5 2 | 2 1 1 1 | 15 7 | (-) 621 | -0.004716 |
| 1 4 6 2 | 1 1 1 1 | 18 7 | (-) 624 | -0.006833 |
| 6 1 1 3 | 1 1 3 1 | 5 8 | (+) 634 | -0.013059 |
| 5 7 2 5 | 3 2 1 2 | 9 16 | (+) 822 | -0.005703 |
| 5 2 3 1 | 5 1 1 2 | 12 3 | (-) 1055 | -0.004968 |
| 3 2 5 1 | 2 1 2 2 | 17 3 | (-) 1060 | 0.006149 |
| 7 1 1 2 | 1 2 2 1 | 3 8 | (+) 1161 | -0.007429 |
| 7 1 1 2 | 1 2 3 1 | 5 8 | (+) 1163 | 0.014964 |
| 7 1 1 2 | 1 3 3 1 | 5 9 | (+) 1186 | -0.013061 |
| 3 1 5 2 | 2 2 1 1 | 15 8 | (-) 1173 | -0.004717 |
| 3 1 5 2 | 2 2 2 1 | 17 8 | (-) 1175 | -0.006820 |
| 5 6 3 5 | 1 2 1 2 | 8 16 | (+) 1350 | -0.005705 |
| 8 1 1 1 | 1 1 1 3 | 1 11 | (-) 1657 | 0.006645 |
| 7 1 2 1 | 1 5 1 2 | 4 10 | (-) 1647 | 0.007198 |
| 7 1 2 1 | 1 5 1 3 | 4 15 | (-) 1712 | -0.006037 |
| 6 1 3 1 | 1 5 1 2 | 6 10 | (-) 1649 | 0.005917 |
| 6 1 3 1 | 2 1 1 3 | 7 11 | (-) 1663 | 0.008259 |
| 4 1 5 1 | 1 1 2 3 | 9 11 | (-) 1665 | 0.006457 |
| 4 1 5 1 | 1 5 2 3 | 9 15 | (+) 1717 | -0.012078 |
| 4 1 5 1 | 1 5 2 3 | 9 15 | (-) 1717 | 0.005918 |
| 3 1 6 1 | 2 5 1 3 | 11 15 | (-) 1719 | 0.007199 |
| 2 1 7 1 | 1 4 1 2 | 12 9 | (-) 1642 | -0.006036 |
| 8 2 1 2 | 1 2 1 1 | 1 17 | (-) 1735 | 0.008261 |
| 6 2 3 2 | 1 1 1 1 | 6 16 | (-) 1727 | 0.006647 |
| 2 2 7 2 | 1 1 1 1 | 12 16 | (-) 1733 | 0.006458 |
| 6 5 3 5 | 1 1 1 2 | 6 26 | (+) 1857 | -0.010079 |
| 6 5 3 5 | 2 1 1 2 | 7 26 | (+) 1858 | 0.005326 |
| 6 5 3 5 | 2 5 1 2 | 7 30 | (+) 1910 | -0.006949 |
| 3 5 6 5 | 2 2 1 2 | 11 27 | (+) 1875 | 0.017329 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9928
Printed all single excitations greater than 0.198623
Printed all double excitations greater than 0.004685
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 35
Number of t2 amplitudes : 2582
Total number of amplitudes in ccsd : 2617
Iter. 1: Coupled cluster RSTAR energy : -198.8237051800234951
Iter. 1: Coupled cluster CCSD energy : -198.8269790754278574
Iter. 2: Coupled cluster CCSD energy : -198.8309027713715693
Iter. 3: Coupled cluster CCSD energy : -198.8309488379253480
Iter. 4: Coupled cluster CCSD energy : -198.8309915982071345
Iter. 5: Coupled cluster CCSD energy : -198.8309890627953962
Iter. 6: Coupled cluster CCSD energy : -198.8309872915391452
Iter. 7: Coupled cluster CCSD energy : -198.8309869823664258
Iter. 8: Coupled cluster CCSD energy : -198.8309869369537921
Iter. 9: Coupled cluster CCSD energy : -198.8309869310528768
CCSD energy converged to within 0.10D-07 is -198.830986931053
Final 2-norm of the CC vector function: 2.54602378D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -198.4605857228
Total RSTAR energy: -198.8237051800
Total CCSD energy: -198.8309869311
+--------------------------------------------+
! 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 1.3194917739 35.9051976219
2 1.3449586009 36.5981852349
3 1.4375018358 39.1164147566
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -197.511495157136579
@@ 1 2 -197.486028330177135
@@ 1 3 -197.393485095247257
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 35.9052 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 57.7441 %
Double Excitation Contribution : 42.2559 %
||T1||/||T2|| : 1.1690
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 2 | 26 | | 0.731456 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 17 17 | 783 | -0.399362 |
| 5 5 6 6 | 2 1 1 1 | 18 17 | 800 | 0.162576 |
| 5 5 7 7 | 1 1 1 1 | 18 18 | 1077 | -0.399362 |
| 5 5 7 7 | 2 1 1 1 | 19 18 | 1095 | 0.162576 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9523
Printed all single excitations greater than 0.151979
Printed all double excitations greater than 0.130009
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 36.5982 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 6.5489 %
Double Excitation Contribution : 93.4511 %
||T1||/||T2|| : 0.2647
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 | | 0.180050 |
| 7 7 | 1 1 | 34 | | -0.180050 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 17 17 | 783 | 0.608160 |
| 5 5 6 6 | 2 1 1 1 | 18 17 | 800 | -0.258566 |
| 5 5 7 7 | 1 1 1 1 | 18 18 | 1077 | -0.608160 |
| 5 5 7 7 | 2 1 1 1 | 19 18 | 1095 | 0.258566 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9686
Printed all single excitations greater than 0.051182
Printed all double excitations greater than 0.193340
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 39.1164 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 68.6392 %
Double Excitation Contribution : 31.3608 %
||T1||/||T2|| : 1.4794
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 2 | 26 | | 0.810970 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 17 17 | 783 | 0.319509 |
| 5 5 6 6 | 2 1 1 1 | 18 17 | 800 | -0.140643 |
| 5 5 7 7 | 1 1 1 1 | 18 18 | 1077 | 0.319509 |
| 5 5 7 7 | 2 1 1 1 | 19 18 | 1095 | -0.140643 |
| 5 5 2 2 | 1 1 1 1 | 7 7 | 1967 | -0.120326 |
| 5 5 3 3 | 1 1 1 1 | 8 8 | 2251 | -0.120326 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9646
Printed all single excitations greater than 0.165698
Printed all double excitations greater than 0.112001
--------------------------
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 1.2854183254 34.9780119217
2 1.3820368270 37.6071350911
3 1.4227971160 38.7162789753
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -197.545568605699629
@@ 1 2 -197.448950104078904
@@ 1 3 -197.408189815088576
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 34.9780 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2257 %
Double Excitation Contribution (+/-): 0.1770 % / 0.5973 %
||T1||/||T2|| : 11.3201
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 2 | 26 | | 0.823963 |
| 6 6 | 1 1 | 32 | | 0.338646 |
| 7 7 | 1 1 | 34 | | 0.338646 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 3 2 | 13 7 | (-) 1358 | 0.018372 |
| 5 5 1 1 | 2 1 3 3 | 14 13 | (-) 1377 | -0.020424 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9534
Printed all single excitations greater than 0.199224
Printed all double excitations greater than 0.017599
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 37.6071 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3218 %
Double Excitation Contribution (+/-): 0.1532 % / 0.5250 %
||T1||/||T2|| : 12.1017
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 | | 0.218399 |
| 3 3 | 1 1 | 18 | | 0.218399 |
| 5 5 | 1 2 | 26 | | -0.501782 |
| 6 6 | 1 1 | 32 | | 0.548330 |
| 7 7 | 1 1 | 34 | | 0.548330 |
+-----------------------------------------------------------------------------+
| 2 5 6 1 | 1 1 1 3 | 33 13 | (-) 1814 | 0.016478 |
| 3 5 7 1 | 1 1 1 3 | 35 13 | (-) 1881 | 0.016478 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9742
Printed all single excitations greater than 0.199321
Printed all double excitations greater than 0.016470
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 38.7163 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4856 %
Double Excitation Contribution (+/-): 0.1242 % / 0.3902 %
||T1||/||T2|| : 13.9073
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 | | 0.215010 |
| 3 3 | 1 1 | 18 | | -0.215010 |
| 6 6 | 1 1 | 32 | | 0.671628 |
| 7 7 | 1 1 | 34 | | -0.671628 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 34 32 | (-) 593 | -0.018020 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9975
Printed all single excitations greater than 0.199485
Printed all double excitations greater than 0.014344
*******************************************************************************
--------------------------
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 0.6078253426 16.5397689305
2 1.2614201568 34.3249885369
3 1.7273535668 47.0036815729
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -198.223161588436653
@@ 2 2 -197.569566774252792
@@ 2 3 -197.103633364243450
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.5398 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6448 %
Double Excitation Contribution : 2.3552 %
||T1||/||T2|| : 6.4389
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 | | 0.969294 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 2 3 3 2 | 6 28 | 627 | -0.031489 |
| 2 5 5 1 | 1 4 2 2 | 16 10 | 1327 | -0.043201 |
| 1 5 6 1 | 5 4 1 2 | 22 10 | 1333 | 0.046727 |
| 1 5 6 1 | 2 5 1 2 | 19 11 | 1353 | -0.031123 |
| 1 5 6 1 | 4 5 1 2 | 21 11 | 1355 | -0.031021 |
| 4 5 7 1 | 1 4 1 2 | 23 10 | 1334 | -0.040195 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9737
Printed all single excitations greater than 0.197631
Printed all double excitations greater than 0.030693
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 34.3250 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8955 %
Double Excitation Contribution : 4.1045 %
||T1||/||T2|| : 4.8336
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 | | 0.956518 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 1 1 1 2 | 1 26 | 576 | -0.040858 |
| 1 5 2 5 | 5 1 1 2 | 11 26 | 586 | -0.053403 |
| 5 5 6 5 | 3 6 1 1 | 19 25 | 571 | 0.048542 |
| 5 5 6 5 | 1 1 1 2 | 17 26 | 592 | -0.075524 |
| 5 5 6 5 | 3 1 1 2 | 19 26 | 594 | -0.055925 |
| 6 1 1 5 | 2 1 2 2 | 4 28 | 1729 | 0.054812 |
| 2 1 5 5 | 2 2 2 2 | 17 29 | 1765 | -0.042275 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9672
Printed all single excitations greater than 0.195853
Printed all double excitations greater than 0.040519
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 47.0037 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4988 %
Double Excitation Contribution : 2.5012 %
||T1||/||T2|| : 6.2435
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 | | 0.981166 |
+-----------------------------------------------------------------------------+
| 1 5 6 1 | 2 1 1 2 | 19 7 | 1261 | -0.036471 |
| 1 5 6 1 | 5 4 1 2 | 22 10 | 1333 | 0.033047 |
| 6 1 1 5 | 1 3 1 1 | 1 25 | 1657 | 0.051942 |
| 6 1 1 5 | 2 3 1 1 | 2 25 | 1658 | -0.043567 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9847
Printed all single excitations greater than 0.197483
Printed all double excitations greater than 0.031630
*******************************************************************************
--------------------------
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 0.5366474350 14.6029195382
2 1.2309913725 33.4969791967
3 1.6974181420 46.1890972276
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -198.294339496085428
@@ 2 2 -197.599995558534772
@@ 2 3 -197.133568789027549
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.6029 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2769 %
Double Excitation Contribution (+/-): 0.1642 % / 0.5589 %
||T1||/||T2|| : 11.7175
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 | | 0.971833 |
| 5 6 | 2 1 | 18 | | -0.212248 |
+-----------------------------------------------------------------------------+
| 1 5 6 1 | 5 4 1 2 | 22 10 | (-) 1333 | -0.022078 |
| 1 5 6 1 | 2 5 1 2 | 19 11 | (-) 1353 | 0.025947 |
| 4 5 7 1 | 1 4 1 2 | 23 10 | (-) 1334 | 0.020228 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9955
Printed all single excitations greater than 0.199276
Printed all double excitations greater than 0.017007
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 33.4970 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8202 %
Double Excitation Contribution (+/-): 0.2523 % / 0.9275 %
||T1||/||T2|| : 9.1521
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 | | 0.202294 |
| 5 6 | 2 1 | 18 | | 0.960167 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 1 1 1 2 | 1 26 | (-) 576 | 0.022609 |
| 1 5 2 5 | 5 1 1 2 | 11 26 | (-) 586 | 0.024029 |
| 5 5 6 5 | 3 6 1 1 | 19 25 | (-) 571 | -0.024727 |
| 5 5 6 5 | 1 1 1 2 | 17 26 | (-) 592 | 0.021919 |
| 5 5 6 5 | 3 1 1 2 | 19 26 | (-) 594 | 0.029525 |
| 6 1 1 5 | 2 1 2 2 | 4 28 | (-) 1729 | -0.026768 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9832
Printed all single excitations greater than 0.198817
Printed all double excitations greater than 0.021724
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 46.1891 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2712 %
Double Excitation Contribution (+/-): 0.1534 % / 0.5754 %
||T1||/||T2|| : 11.6708
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 5 | | 0.966316 |
+-----------------------------------------------------------------------------+
| 1 5 6 1 | 5 4 1 2 | 22 10 | (-) 1333 | 0.021499 |
| 6 1 1 5 | 1 3 1 1 | 1 25 | (-) 1657 | -0.019608 |
| 6 1 1 5 | 2 3 1 1 | 2 25 | (-) 1658 | 0.020443 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9670
Printed all single excitations greater than 0.199270
Printed all double excitations greater than 0.017074
*******************************************************************************
--------------------------
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 0.6078253426 16.5397689305
2 1.2614201568 34.3249885369
3 1.7273535668 47.0036815729
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -198.223161588436653
@@ 3 2 -197.569566774252792
@@ 3 3 -197.103633364243507
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.5398 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6448 %
Double Excitation Contribution : 2.3552 %
||T1||/||T2|| : 6.4389
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 | | 0.969294 |
+-----------------------------------------------------------------------------+
| 5 5 7 5 | 3 4 1 2 | 20 29 | 664 | -0.031489 |
| 7 5 1 1 | 2 6 3 2 | 6 12 | 1363 | -0.043201 |
| 5 5 3 1 | 5 6 1 2 | 12 12 | 1369 | 0.046727 |
| 5 5 3 1 | 6 6 1 2 | 13 12 | 1370 | -0.040195 |
| 5 5 3 1 | 2 1 1 3 | 9 13 | 1389 | -0.031021 |
| 5 5 3 1 | 4 1 1 3 | 11 13 | 1391 | -0.031123 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9737
Printed all single excitations greater than 0.197631
Printed all double excitations greater than 0.030693
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 34.3250 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8955 %
Double Excitation Contribution : 4.1045 %
||T1||/||T2|| : 4.8336
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 | | 0.956518 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 2 3 3 2 | 6 28 | 627 | -0.055925 |
| 1 5 3 5 | 1 2 1 2 | 8 27 | 606 | 0.048542 |
| 1 5 3 5 | 1 3 1 2 | 8 28 | 629 | -0.075524 |
| 7 5 5 5 | 1 2 2 2 | 15 27 | 613 | -0.040858 |
| 5 5 7 5 | 6 2 1 2 | 23 27 | 621 | -0.053403 |
| 8 1 2 5 | 1 4 1 2 | 7 31 | 1801 | -0.042275 |
| 3 1 5 5 | 2 2 2 2 | 17 29 | 1765 | 0.054812 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9672
Printed all single excitations greater than 0.195853
Printed all double excitations greater than 0.040519
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 47.0037 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4988 %
Double Excitation Contribution : 2.5012 %
||T1||/||T2|| : 6.2435
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 | | 0.981166 |
+-----------------------------------------------------------------------------+
| 5 5 3 1 | 5 6 1 2 | 12 12 | 1369 | 0.033047 |
| 1 5 7 1 | 1 1 1 2 | 19 7 | 1261 | -0.036471 |
| 7 1 1 5 | 1 3 1 1 | 1 25 | 1657 | 0.051942 |
| 7 1 1 5 | 2 3 1 1 | 2 25 | 1658 | -0.043567 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9847
Printed all single excitations greater than 0.197483
Printed all double excitations greater than 0.031630
*******************************************************************************
--------------------------
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 0.5366474350 14.6029195382
2 1.2309913725 33.4969791967
3 1.6974181420 46.1890972276
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -198.294339496085428
@@ 3 2 -197.599995558534772
@@ 3 3 -197.133568789027578
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.6029 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2769 %
Double Excitation Contribution (+/-): 0.1642 % / 0.5589 %
||T1||/||T2|| : 11.7175
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 | | 0.971833 |
| 5 7 | 2 1 | 19 | | -0.212248 |
+-----------------------------------------------------------------------------+
| 5 5 3 1 | 5 6 1 2 | 12 12 | (-) 1369 | -0.022078 |
| 5 5 3 1 | 6 6 1 2 | 13 12 | (-) 1370 | 0.020228 |
| 5 5 3 1 | 4 1 1 3 | 11 13 | (-) 1391 | 0.025947 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9955
Printed all single excitations greater than 0.199276
Printed all double excitations greater than 0.017007
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 33.4970 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8202 %
Double Excitation Contribution (+/-): 0.2523 % / 0.9275 %
||T1||/||T2|| : 9.1521
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 | | 0.202294 |
| 5 7 | 2 1 | 19 | | 0.960167 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 2 3 3 2 | 6 28 | (-) 627 | 0.029525 |
| 1 5 3 5 | 1 2 1 2 | 8 27 | (-) 606 | -0.024727 |
| 1 5 3 5 | 1 3 1 2 | 8 28 | (-) 629 | 0.021919 |
| 7 5 5 5 | 1 2 2 2 | 15 27 | (-) 613 | 0.022609 |
| 5 5 7 5 | 6 2 1 2 | 23 27 | (-) 621 | 0.024029 |
| 3 1 5 5 | 2 2 2 2 | 17 29 | (-) 1765 | -0.026768 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9832
Printed all single excitations greater than 0.198817
Printed all double excitations greater than 0.021724
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 46.1891 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2712 %
Double Excitation Contribution (+/-): 0.1534 % / 0.5754 %
||T1||/||T2|| : 11.6708
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 5 | | 0.966316 |
+-----------------------------------------------------------------------------+
| 5 5 3 1 | 5 6 1 2 | 12 12 | (-) 1369 | 0.021499 |
| 7 1 1 5 | 1 3 1 1 | 1 25 | (-) 1657 | -0.019608 |
| 7 1 1 5 | 2 3 1 1 | 2 25 | (-) 1658 | 0.020443 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9670
Printed all single excitations greater than 0.199270
Printed all double excitations greater than 0.017074
*******************************************************************************
--------------------------
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 1.3449583539 36.5981785135
2 1.4681950599 39.9516198701
3 1.4842933634 40.3896769906
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -197.486028577186659
@@ 4 2 -197.362791871151842
@@ 4 3 -197.346693567697287
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 36.5982 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.6803 %
Double Excitation Contribution : 96.3197 %
||T1||/||T2|| : 0.1955
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 | | -0.134974 |
| 7 6 | 1 1 | 10 | | -0.134974 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 17 18 | 408 | -0.911810 |
| 8 5 2 2 | 1 2 1 1 | 7 8 | 1152 | 0.204880 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9538
Printed all single excitations greater than 0.038368
Printed all double excitations greater than 0.196285
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 39.9516 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1024 %
Double Excitation Contribution : 1.8976 %
||T1||/||T2|| : 7.1902
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 | | -0.682694 |
| 7 6 | 1 1 | 10 | | 0.682694 |
+-----------------------------------------------------------------------------+
| 7 2 5 1 | 1 2 2 3 | 15 6 | 130 | -0.011452 |
| 5 2 7 1 | 2 2 1 3 | 19 6 | 134 | 0.005759 |
| 7 1 5 2 | 1 1 2 1 | 15 7 | 153 | -0.009935 |
| 7 1 5 2 | 1 4 2 1 | 15 10 | 222 | -0.009935 |
| 8 1 6 2 | 1 1 1 1 | 17 7 | 155 | -0.005614 |
| 8 1 6 2 | 1 4 1 1 | 17 10 | 224 | -0.005614 |
| 5 1 7 2 | 2 1 1 1 | 19 7 | 157 | 0.006375 |
| 5 1 7 2 | 2 4 1 1 | 19 10 | 226 | 0.006375 |
| 3 6 1 5 | 2 1 3 2 | 6 15 | 328 | 0.011452 |
| 1 6 3 5 | 2 1 1 2 | 9 15 | 331 | -0.009935 |
| 1 6 3 5 | 5 1 1 2 | 12 15 | 334 | 0.009935 |
| 8 6 6 5 | 1 1 1 2 | 17 15 | 339 | -0.012414 |
| 5 6 7 5 | 3 1 1 2 | 20 15 | 342 | 0.011711 |
| 5 6 7 5 | 6 1 1 2 | 23 15 | 345 | 0.011711 |
| 3 5 1 6 | 2 4 3 1 | 6 20 | 443 | -0.005759 |
| 1 5 3 6 | 2 2 1 1 | 9 18 | 400 | -0.005614 |
| 1 5 3 6 | 5 2 1 1 | 12 18 | 403 | 0.005614 |
| 1 5 3 6 | 2 4 1 1 | 9 20 | 446 | 0.006375 |
| 1 5 3 6 | 5 4 1 1 | 12 20 | 449 | -0.006375 |
| 7 5 5 6 | 1 1 2 1 | 15 17 | 383 | -0.011711 |
| 7 5 5 6 | 1 2 2 1 | 15 18 | 406 | 0.012414 |
| 7 5 5 6 | 1 5 2 1 | 15 21 | 475 | 0.011711 |
| 8 5 6 6 | 1 1 1 1 | 17 17 | 385 | -0.007583 |
| 8 5 6 6 | 1 4 1 1 | 17 20 | 454 | 0.005816 |
| 8 5 6 6 | 1 5 1 1 | 17 21 | 477 | 0.007583 |
| 5 5 7 6 | 2 1 1 1 | 19 17 | 387 | 0.007393 |
| 5 5 7 6 | 2 2 1 1 | 19 18 | 410 | -0.005816 |
| 5 5 7 6 | 3 2 1 1 | 20 18 | 411 | 0.007583 |
| 5 5 7 6 | 6 2 1 1 | 23 18 | 414 | 0.007583 |
| 5 5 7 6 | 3 4 1 1 | 20 20 | 457 | -0.007393 |
| 5 5 7 6 | 6 4 1 1 | 23 20 | 460 | -0.007393 |
| 5 5 7 6 | 2 5 1 1 | 19 21 | 479 | -0.007393 |
| 4 1 1 1 | 1 1 2 2 | 2 6 | 596 | -0.006343 |
| 3 1 2 1 | 1 1 1 2 | 4 6 | 598 | 0.006343 |
| 8 1 5 1 | 1 1 2 3 | 9 11 | 668 | -0.006937 |
| 6 2 7 2 | 1 1 1 1 | 12 16 | 736 | 0.006937 |
| 4 5 1 5 | 1 6 2 1 | 2 25 | 843 | 0.007719 |
| 4 5 1 5 | 1 1 1 2 | 1 26 | 855 | 0.011430 |
| 4 5 1 5 | 1 1 2 2 | 2 26 | 856 | -0.010651 |
| 4 5 1 5 | 1 2 3 2 | 3 27 | 870 | -0.013143 |
| 4 5 1 5 | 1 6 2 2 | 2 31 | 921 | 0.005980 |
| 4 5 1 5 | 1 6 3 2 | 3 31 | 922 | -0.006343 |
| 3 5 2 5 | 1 2 1 2 | 4 27 | 871 | -0.006472 |
| 3 5 2 5 | 2 2 1 2 | 5 27 | 872 | 0.006599 |
| 2 5 3 5 | 1 1 1 2 | 6 26 | 860 | -0.018750 |
| 2 5 3 5 | 1 2 1 2 | 6 27 | 873 | 0.007719 |
| 2 5 3 5 | 1 6 1 2 | 6 31 | 925 | -0.011430 |
| 2 5 3 5 | 2 6 1 2 | 7 31 | 926 | 0.010651 |
| 8 5 5 5 | 1 1 1 2 | 8 26 | 862 | -0.014081 |
| 8 5 5 5 | 1 2 2 2 | 9 27 | 876 | -0.022668 |
| 7 5 6 5 | 1 6 1 1 | 10 25 | 851 | -0.005980 |
| 7 5 6 5 | 2 6 1 1 | 11 25 | 852 | -0.006343 |
| 7 5 6 5 | 2 2 1 2 | 11 27 | 878 | -0.022668 |
| 7 5 6 5 | 2 6 1 2 | 11 31 | 930 | 0.014081 |
| 6 5 7 5 | 2 5 1 1 | 13 24 | 841 | -0.007719 |
| 6 5 7 5 | 2 6 1 2 | 13 31 | 932 | 0.018750 |
| 4 6 1 6 | 1 2 1 1 | 1 33 | 946 | 0.022668 |
| 4 6 1 6 | 1 2 3 1 | 3 33 | 948 | 0.022668 |
| 8 6 5 6 | 1 1 1 1 | 8 32 | 940 | 0.013143 |
| 8 6 5 6 | 1 1 2 1 | 9 32 | 941 | 0.006472 |
| 7 6 6 6 | 1 1 1 1 | 10 32 | 942 | -0.006599 |
| 7 6 6 6 | 2 1 1 1 | 11 32 | 943 | 0.007719 |
| 8 6 2 1 | 1 1 1 2 | 7 3 | 1037 | -0.007889 |
| 5 6 3 1 | 3 1 1 2 | 10 3 | 1040 | 0.005605 |
| 5 6 3 1 | 6 1 1 2 | 13 3 | 1043 | 0.005605 |
| 3 6 5 1 | 2 1 2 3 | 17 5 | 1093 | 0.006864 |
| 1 6 7 1 | 2 1 1 2 | 20 3 | 1050 | -0.007720 |
| 1 6 7 1 | 5 1 1 2 | 23 3 | 1053 | 0.007720 |
| 1 6 7 1 | 1 1 1 3 | 19 5 | 1095 | -0.006353 |
| 1 6 7 1 | 2 1 1 3 | 20 5 | 1096 | -0.005896 |
| 1 6 7 1 | 5 1 1 3 | 23 5 | 1099 | 0.005896 |
| 7 5 1 2 | 1 1 2 1 | 3 7 | 1125 | -0.005605 |
| 7 5 1 2 | 1 2 2 1 | 3 8 | 1148 | 0.007889 |
| 7 5 1 2 | 1 5 2 1 | 3 11 | 1217 | 0.005605 |
| 7 2 1 5 | 1 2 3 2 | 5 17 | 1357 | -0.006864 |
| 7 1 1 6 | 1 1 2 1 | 3 18 | 1378 | -0.007720 |
| 7 1 1 6 | 1 1 3 1 | 5 18 | 1380 | -0.005896 |
| 7 1 1 6 | 1 3 3 1 | 5 20 | 1426 | 0.006353 |
| 7 1 1 6 | 1 4 2 1 | 3 21 | 1447 | -0.007720 |
| 7 1 1 6 | 1 4 3 1 | 5 21 | 1449 | -0.005896 |
| 1 1 7 6 | 1 1 1 1 | 19 18 | 1394 | -0.007285 |
| 1 1 7 6 | 2 3 1 1 | 20 20 | 1441 | -0.007285 |
| 1 1 7 6 | 5 3 1 1 | 23 20 | 1444 | 0.007285 |
| 1 1 7 6 | 1 4 1 1 | 19 21 | 1463 | -0.007285 |
| 8 5 1 1 | 1 6 1 2 | 1 12 | 1657 | 0.008052 |
| 8 5 1 1 | 1 5 1 3 | 1 17 | 1722 | 0.011856 |
| 7 5 2 1 | 1 4 1 2 | 4 10 | 1634 | 0.022509 |
| 7 5 2 1 | 2 4 1 2 | 5 10 | 1635 | -0.022947 |
| 7 5 2 1 | 2 3 1 3 | 5 15 | 1700 | 0.016272 |
| 7 5 2 1 | 1 4 1 3 | 4 16 | 1712 | 0.013213 |
| 7 5 2 1 | 2 5 1 3 | 5 17 | 1726 | 0.018946 |
| 6 5 3 1 | 2 5 1 2 | 7 11 | 1650 | -0.011856 |
| 6 5 3 1 | 1 3 1 3 | 6 15 | 1701 | -0.007088 |
| 6 5 3 1 | 2 3 1 3 | 7 15 | 1702 | -0.005996 |
| 6 5 3 1 | 1 4 1 3 | 6 16 | 1714 | 0.013213 |
| 6 5 3 1 | 1 5 1 3 | 6 17 | 1727 | -0.008052 |
| 6 5 3 1 | 2 5 1 3 | 7 17 | 1728 | 0.023653 |
| 4 5 5 1 | 1 5 1 3 | 8 17 | 1729 | -0.009817 |
| 3 5 6 1 | 2 3 1 2 | 11 9 | 1628 | -0.016272 |
| 3 5 6 1 | 1 4 1 2 | 10 10 | 1640 | -0.013213 |
| 3 5 6 1 | 2 5 1 2 | 11 11 | 1654 | -0.023653 |
| 3 5 6 1 | 2 3 1 3 | 11 15 | 1706 | -0.022509 |
| 2 5 7 1 | 1 3 1 2 | 12 9 | 1629 | 0.007088 |
| 2 5 7 1 | 2 3 1 2 | 13 9 | 1630 | 0.005996 |
| 2 5 7 1 | 1 4 1 2 | 12 10 | 1642 | -0.013213 |
| 2 5 7 1 | 1 5 1 2 | 12 11 | 1655 | 0.009817 |
| 2 5 7 1 | 2 5 1 2 | 13 11 | 1656 | -0.018946 |
| 2 5 7 1 | 1 3 1 3 | 12 15 | 1707 | 0.022947 |
| 8 1 1 5 | 1 5 1 2 | 1 32 | 1917 | 0.005591 |
| 6 1 3 5 | 1 4 1 1 | 6 26 | 1844 | 0.009590 |
| 6 1 3 5 | 2 4 1 1 | 7 26 | 1845 | -0.005591 |
| 6 1 3 5 | 1 1 1 2 | 6 28 | 1870 | 0.008702 |
| 6 1 3 5 | 1 5 1 2 | 6 32 | 1922 | 0.024631 |
| 6 1 3 5 | 2 5 1 2 | 7 32 | 1923 | -0.014869 |
| 4 1 5 5 | 1 1 1 2 | 8 28 | 1872 | 0.008702 |
| 4 1 5 5 | 1 1 2 2 | 9 28 | 1873 | -0.007164 |
| 2 1 7 5 | 1 4 1 1 | 12 26 | 1850 | -0.024631 |
| 2 1 7 5 | 2 4 1 1 | 13 26 | 1851 | 0.014869 |
| 2 1 7 5 | 2 4 1 2 | 13 31 | 1916 | -0.009590 |
| 8 2 1 6 | 1 2 1 1 | 1 34 | 1943 | 0.007164 |
| 8 2 1 6 | 1 2 2 1 | 2 34 | 1944 | -0.008702 |
| 2 2 7 6 | 2 1 1 1 | 13 33 | 1942 | -0.008702 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9739
Printed all single excitations greater than 0.198093
Printed all double excitations greater than 0.005510
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 40.3897 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7395 %
Double Excitation Contribution : 5.2605 %
||T1||/||T2|| : 4.2438
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 | | 0.675214 |
| 7 6 | 1 1 | 10 | | 0.675214 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 17 18 | 408 | -0.169985 |
| 8 5 2 2 | 1 2 1 1 | 7 8 | 1152 | 0.048102 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9711
Printed all single excitations greater than 0.194668
Printed all double excitations greater than 0.045872
*******************************************************************************
--------------------------
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 1.3104326893 35.6586873898
2 1.4227972630 38.7162829777
3 1.4717947925 40.0495735774
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -197.520554241754667
@@ 4 2 -197.408189668004155
@@ 4 3 -197.359192138534809
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 35.6587 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 10.6786 %
Double Excitation Contribution (+/-): 0.2135 % / 89.1080 %
||T1||/||T2|| : 0.3458
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 | | 0.229095 |
| 7 6 | 1 1 | 10 | | -0.229095 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 17 18 | (-) 408 | -0.884666 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9421
Printed all single excitations greater than 0.065356
Printed all double excitations greater than 0.189020
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 38.7163 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4856 %
Double Excitation Contribution (+/-): 0.1242 % / 0.3901 %
||T1||/||T2|| : 13.9074
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 | | 0.215011 |
| 3 2 | 1 1 | 4 | | 0.215011 |
| 6 7 | 1 1 | 12 | | 0.671627 |
| 7 6 | 1 1 | 10 | | 0.671627 |
+-----------------------------------------------------------------------------+
| 7 2 5 1 | 1 2 2 3 | 15 6 | (-) 130 | 0.005461 |
| 8 2 6 1 | 1 1 1 2 | 17 3 | (+) 63 | -0.003970 |
| 8 2 6 1 | 1 1 1 2 | 17 3 | (-) 63 | 0.005002 |
| 8 2 6 1 | 1 1 1 3 | 17 5 | (+) 109 | 0.007684 |
| 5 2 7 1 | 1 1 1 3 | 18 5 | (+) 110 | -0.005368 |
| 7 1 5 2 | 1 1 2 1 | 15 7 | (-) 153 | 0.004941 |
| 7 1 5 2 | 1 3 2 1 | 15 9 | (+) 199 | 0.004532 |
| 7 1 5 2 | 1 4 2 1 | 15 10 | (-) 222 | 0.004291 |
| 5 1 7 2 | 2 4 1 1 | 19 10 | (-) 226 | 0.003195 |
| 3 6 1 5 | 2 1 3 2 | 6 15 | (-) 328 | -0.005461 |
| 1 6 3 5 | 1 1 1 2 | 8 15 | (+) 330 | 0.004532 |
| 1 6 3 5 | 2 1 1 2 | 9 15 | (-) 331 | 0.004291 |
| 1 6 3 5 | 5 1 1 2 | 12 15 | (-) 334 | -0.004941 |
| 8 6 6 5 | 1 1 1 2 | 17 15 | (-) 339 | 0.007386 |
| 5 6 7 5 | 3 1 1 2 | 20 15 | (-) 342 | -0.003946 |
| 5 6 7 5 | 6 1 1 2 | 23 15 | (-) 345 | -0.005720 |
| 3 5 1 6 | 1 2 2 1 | 3 18 | (+) 394 | -0.003970 |
| 3 5 1 6 | 1 2 2 1 | 3 18 | (-) 394 | -0.005002 |
| 3 5 1 6 | 1 2 3 1 | 5 18 | (+) 396 | 0.007684 |
| 3 5 1 6 | 1 3 3 1 | 5 19 | (+) 419 | -0.005368 |
| 1 5 3 6 | 2 4 1 1 | 9 20 | (-) 446 | 0.003195 |
| 7 5 5 6 | 1 1 2 1 | 15 17 | (-) 383 | 0.005720 |
| 7 5 5 6 | 1 2 2 1 | 15 18 | (-) 406 | -0.007386 |
| 7 5 5 6 | 1 5 2 1 | 15 21 | (-) 475 | -0.003946 |
| 8 5 6 6 | 1 5 1 1 | 17 21 | (-) 477 | 0.003686 |
| 5 5 7 6 | 3 2 1 1 | 20 18 | (-) 411 | 0.003686 |
| 5 5 7 6 | 3 4 1 1 | 20 20 | (-) 457 | -0.003612 |
| 5 5 7 6 | 2 5 1 1 | 19 21 | (+) 479 | -0.004062 |
| 5 5 7 6 | 2 5 1 1 | 19 21 | (-) 479 | -0.003612 |
| 3 1 2 1 | 2 4 1 3 | 5 14 | (+) 703 | -0.003448 |
| 2 1 3 1 | 2 1 1 3 | 7 11 | (+) 666 | -0.003231 |
| 8 1 5 1 | 1 1 2 3 | 9 11 | (+) 668 | 0.004288 |
| 4 2 1 2 | 1 2 1 1 | 1 17 | (+) 738 | -0.003231 |
| 6 2 7 2 | 1 1 1 1 | 12 16 | (+) 736 | 0.004288 |
| 8 3 5 3 | 1 2 1 1 | 8 19 | (+) 771 | -0.003448 |
| 4 5 1 5 | 1 1 1 2 | 1 26 | (+) 855 | 0.003832 |
| 4 5 1 5 | 1 1 1 2 | 1 26 | (-) 855 | -0.005724 |
| 4 5 1 5 | 1 1 2 2 | 2 26 | (-) 856 | 0.005406 |
| 4 5 1 5 | 1 2 3 2 | 3 27 | (-) 870 | 0.006354 |
| 4 5 1 5 | 1 6 2 2 | 2 31 | (-) 921 | 0.003127 |
| 4 5 1 5 | 1 6 3 2 | 3 31 | (-) 922 | -0.003114 |
| 3 5 2 5 | 1 2 1 2 | 4 27 | (-) 871 | 0.003507 |
| 3 5 2 5 | 2 2 1 2 | 5 27 | (-) 872 | -0.003406 |
| 2 5 3 5 | 1 1 1 2 | 6 26 | (-) 860 | 0.009450 |
| 2 5 3 5 | 2 1 1 2 | 7 26 | (+) 861 | -0.004614 |
| 2 5 3 5 | 1 2 1 2 | 6 27 | (-) 873 | -0.003790 |
| 2 5 3 5 | 1 6 1 2 | 6 31 | (+) 925 | 0.003832 |
| 2 5 3 5 | 1 6 1 2 | 6 31 | (-) 925 | -0.005724 |
| 2 5 3 5 | 2 6 1 2 | 7 31 | (-) 926 | 0.005406 |
| 8 5 5 5 | 1 1 1 2 | 8 26 | (+) 862 | -0.007122 |
| 8 5 5 5 | 1 1 1 2 | 8 26 | (-) 862 | 0.006154 |
| 8 5 5 5 | 1 2 2 2 | 9 27 | (-) 876 | 0.010986 |
| 7 5 6 5 | 1 6 1 1 | 10 25 | (-) 851 | 0.003127 |
| 7 5 6 5 | 2 6 1 1 | 11 25 | (-) 852 | 0.003114 |
| 7 5 6 5 | 2 2 1 2 | 11 27 | (-) 878 | 0.007031 |
| 7 5 6 5 | 2 6 1 2 | 11 31 | (+) 930 | -0.007122 |
| 7 5 6 5 | 2 6 1 2 | 11 31 | (-) 930 | 0.006154 |
| 6 5 7 5 | 2 6 1 2 | 13 31 | (-) 932 | 0.009450 |
| 4 6 1 6 | 1 1 1 1 | 1 32 | (+) 933 | -0.004614 |
| 4 6 1 6 | 1 2 1 1 | 1 33 | (-) 946 | 0.007031 |
| 4 6 1 6 | 1 2 3 1 | 3 33 | (-) 948 | 0.010986 |
| 8 6 5 6 | 1 1 1 1 | 8 32 | (-) 940 | 0.006354 |
| 8 6 5 6 | 1 1 2 1 | 9 32 | (-) 941 | 0.003507 |
| 7 6 6 6 | 1 1 1 1 | 10 32 | (-) 942 | -0.003406 |
| 7 6 6 6 | 2 1 1 1 | 11 32 | (-) 943 | 0.003790 |
| 8 6 2 1 | 1 1 1 2 | 7 3 | (-) 1037 | 0.004877 |
| 3 6 5 1 | 2 1 2 3 | 17 5 | (-) 1093 | -0.003304 |
| 1 6 7 1 | 3 1 1 2 | 21 3 | (-) 1051 | -0.002918 |
| 1 6 7 1 | 5 1 1 2 | 23 3 | (-) 1053 | -0.003769 |
| 1 6 7 1 | 5 1 1 3 | 23 5 | (-) 1099 | -0.002928 |
| 7 5 1 2 | 1 2 2 1 | 3 8 | (-) 1148 | -0.004877 |
| 7 2 1 5 | 1 2 3 2 | 5 17 | (-) 1357 | 0.003304 |
| 7 1 1 6 | 1 1 2 1 | 3 18 | (-) 1378 | 0.003769 |
| 7 1 1 6 | 1 1 3 1 | 5 18 | (-) 1380 | 0.002928 |
| 7 1 1 6 | 1 5 2 1 | 3 22 | (-) 1470 | 0.002918 |
| 1 1 7 6 | 2 3 1 1 | 20 20 | (-) 1441 | -0.003532 |
| 1 1 7 6 | 1 4 1 1 | 19 21 | (+) 1463 | -0.003158 |
| 1 1 7 6 | 1 4 1 1 | 19 21 | (-) 1463 | -0.003532 |
| 8 5 1 1 | 1 6 1 2 | 1 12 | (-) 1657 | -0.003562 |
| 8 5 1 1 | 1 5 1 3 | 1 17 | (-) 1722 | 0.005678 |
| 7 5 2 1 | 1 4 1 2 | 4 10 | (+) 1634 | 0.010278 |
| 7 5 2 1 | 1 4 1 2 | 4 10 | (-) 1634 | -0.010032 |
| 7 5 2 1 | 2 4 1 2 | 5 10 | (+) 1635 | -0.008636 |
| 7 5 2 1 | 2 4 1 2 | 5 10 | (-) 1635 | 0.010641 |
| 7 5 2 1 | 2 3 1 3 | 5 15 | (+) 1700 | -0.003779 |
| 7 5 2 1 | 2 3 1 3 | 5 15 | (-) 1700 | 0.007490 |
| 7 5 2 1 | 1 4 1 3 | 4 16 | (-) 1712 | 0.003741 |
| 7 5 2 1 | 2 5 1 3 | 5 17 | (-) 1726 | 0.007691 |
| 6 5 3 1 | 2 5 1 2 | 7 11 | (-) 1650 | 0.005678 |
| 6 5 3 1 | 1 3 1 3 | 6 15 | (-) 1701 | -0.003131 |
| 6 5 3 1 | 1 4 1 3 | 6 16 | (-) 1714 | 0.006476 |
| 6 5 3 1 | 1 5 1 3 | 6 17 | (-) 1727 | -0.003562 |
| 6 5 3 1 | 2 5 1 3 | 7 17 | (-) 1728 | 0.011626 |
| 4 5 5 1 | 1 5 1 3 | 8 17 | (-) 1729 | -0.004665 |
| 3 5 6 1 | 2 3 1 2 | 11 9 | (+) 1628 | -0.003779 |
| 3 5 6 1 | 2 3 1 2 | 11 9 | (-) 1628 | 0.007490 |
| 3 5 6 1 | 1 4 1 2 | 10 10 | (-) 1640 | 0.006476 |
| 3 5 6 1 | 2 5 1 2 | 11 11 | (-) 1654 | 0.011626 |
| 3 5 6 1 | 2 3 1 3 | 11 15 | (+) 1706 | 0.010278 |
| 3 5 6 1 | 2 3 1 3 | 11 15 | (-) 1706 | -0.010032 |
| 2 5 7 1 | 1 3 1 2 | 12 9 | (-) 1629 | -0.003131 |
| 2 5 7 1 | 1 4 1 2 | 12 10 | (-) 1642 | 0.003741 |
| 2 5 7 1 | 1 5 1 2 | 12 11 | (-) 1655 | -0.004665 |
| 2 5 7 1 | 2 5 1 2 | 13 11 | (-) 1656 | 0.007691 |
| 2 5 7 1 | 1 3 1 3 | 12 15 | (+) 1707 | -0.008636 |
| 2 5 7 1 | 1 3 1 3 | 12 15 | (-) 1707 | 0.010641 |
| 6 1 3 5 | 1 4 1 1 | 6 26 | (-) 1844 | -0.003470 |
| 6 1 3 5 | 2 5 1 1 | 7 27 | (-) 1858 | -0.003562 |
| 6 1 3 5 | 1 5 1 2 | 6 32 | (-) 1922 | 0.009926 |
| 6 1 3 5 | 2 5 1 2 | 7 32 | (-) 1923 | -0.005366 |
| 4 1 5 5 | 1 1 1 2 | 8 28 | (-) 1872 | -0.004616 |
| 4 1 5 5 | 1 1 2 2 | 9 28 | (-) 1873 | 0.002990 |
| 2 1 7 5 | 1 4 1 1 | 12 26 | (-) 1850 | 0.009926 |
| 2 1 7 5 | 2 4 1 1 | 13 26 | (-) 1851 | -0.005366 |
| 2 1 7 5 | 2 4 1 2 | 13 31 | (-) 1916 | -0.003470 |
| 2 1 7 5 | 1 5 1 2 | 12 32 | (-) 1928 | -0.003562 |
| 8 2 1 6 | 1 2 1 1 | 1 34 | (-) 1943 | 0.002990 |
| 2 2 7 6 | 2 1 1 1 | 13 33 | (-) 1942 | -0.004616 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9993
Printed all single excitations greater than 0.199485
Printed all double excitations greater than 0.002869
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 40.0496 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7220 %
Double Excitation Contribution (+/-): 0.1601 % / 1.1179 %
||T1||/||T2|| : 8.7891
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 | | -0.683219 |
| 7 6 | 1 1 | 10 | | 0.683219 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 17 18 | (-) 408 | -0.075341 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9692
Printed all single excitations greater than 0.198718
Printed all double excitations greater than 0.022610
*******************************************************************************
--------------------------
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 1.0760780437 29.2815730873
2 1.3098515794 35.6428745864
3 1.4239589554 38.7478942344
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -197.754908887342054
@@ 5 2 -197.521135351605011
@@ 5 3 -197.407027975659815
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 29.2816 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1886 %
Double Excitation Contribution : 2.8114 %
||T1||/||T2|| : 5.8795
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 | | 0.949725 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 2 3 3 3 | 14 13 | 446 | 0.070249 |
| 5 1 1 1 | 3 3 3 3 | 15 13 | 447 | -0.037091 |
| 5 1 1 1 | 1 4 3 3 | 13 14 | 481 | -0.066369 |
| 2 1 6 1 | 2 3 1 3 | 34 13 | 466 | 0.035116 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9560
Printed all single excitations greater than 0.197169
Printed all double excitations greater than 0.033535
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 35.6429 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7982 %
Double Excitation Contribution : 2.2018 %
||T1||/||T2|| : 6.6647
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 | | -0.696127 |
| 3 7 | 1 1 | 35 | | 0.696127 |
+-----------------------------------------------------------------------------+
| 6 6 2 6 | 2 1 1 1 | 20 32 | 1136 | 0.045211 |
| 6 7 2 7 | 2 1 1 1 | 20 34 | 1208 | -0.045211 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9865
Printed all single excitations greater than 0.197786
Printed all double excitations greater than 0.029677
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 38.7479 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8599 %
Double Excitation Contribution : 3.1401 %
||T1||/||T2|| : 5.5539
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 | | 0.632462 |
| 3 7 | 1 1 | 35 | | 0.632462 |
| 5 1 | 1 3 | 13 | | -0.210305 |
| 5 1 | 2 3 | 14 | | -0.300667 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 4 3 1 3 | 4 13 | 436 | 0.038522 |
| 5 1 1 1 | 6 3 1 3 | 6 13 | 438 | 0.038522 |
| 6 6 2 6 | 2 1 1 1 | 20 32 | 1136 | -0.043050 |
| 6 7 2 7 | 2 1 1 1 | 20 34 | 1208 | -0.043050 |
| 2 1 5 2 | 2 1 2 1 | 17 7 | 1415 | 0.037350 |
| 4 1 6 3 | 1 1 1 1 | 18 8 | 1968 | 0.037350 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9717
Printed all single excitations greater than 0.196835
Printed all double excitations greater than 0.035441
*******************************************************************************
--------------------------
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 0.9319937536 25.3608401111
2 1.2029823566 32.7348151032
3 1.2635805896 34.3837769048
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -197.898993177428963
@@ 5 2 -197.628004574453939
@@ 5 3 -197.567406341418689
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 25.3608 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3820 %
Double Excitation Contribution (+/-): 0.1443 % / 0.4738 %
||T1||/||T2|| : 12.6809
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 | | 0.968702 |
| 5 1 | 2 3 | 14 | | -0.223192 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 2 3 3 3 | 14 13 | (-) 446 | 0.016105 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9942
Printed all single excitations greater than 0.199381
Printed all double excitations greater than 0.015723
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 32.7348 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4746 %
Double Excitation Contribution (+/-): 0.1554 % / 0.3699 %
||T1||/||T2|| : 13.7603
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 | | 0.682269 |
| 3 7 | 1 1 | 35 | | 0.682269 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 4 2 2 2 | 10 7 | (-) 226 | -0.008600 |
| 5 1 1 1 | 6 2 2 2 | 12 7 | (-) 228 | -0.008600 |
| 5 1 1 1 | 3 3 2 2 | 9 8 | (-) 261 | 0.003960 |
| 5 1 1 1 | 5 3 2 2 | 11 8 | (-) 263 | 0.003960 |
| 5 1 1 1 | 2 4 2 2 | 8 9 | (-) 296 | 0.003083 |
| 5 1 1 1 | 4 4 2 2 | 10 9 | (-) 298 | 0.003083 |
| 5 1 1 1 | 4 3 1 3 | 4 13 | (-) 436 | 0.012844 |
| 5 1 1 1 | 6 3 1 3 | 6 13 | (-) 438 | 0.012844 |
| 5 1 1 1 | 3 4 1 3 | 3 14 | (-) 471 | -0.011215 |
| 5 1 1 1 | 5 4 1 3 | 5 14 | (-) 473 | -0.011215 |
| 6 1 2 1 | 2 3 1 3 | 20 13 | (+) 452 | -0.009305 |
| 6 1 2 1 | 2 3 1 3 | 20 13 | (-) 452 | -0.007239 |
| 6 1 2 1 | 1 4 1 3 | 19 14 | (+) 487 | 0.005221 |
| 6 1 2 1 | 1 4 1 3 | 19 14 | (-) 487 | 0.006741 |
| 7 1 3 1 | 2 3 1 3 | 22 13 | (+) 454 | -0.009305 |
| 7 1 3 1 | 2 3 1 3 | 22 13 | (-) 454 | -0.007239 |
| 7 1 3 1 | 1 4 1 3 | 21 14 | (+) 489 | 0.005221 |
| 7 1 3 1 | 1 4 1 3 | 21 14 | (-) 489 | 0.006741 |
| 1 1 5 1 | 4 2 1 2 | 26 7 | (+) 242 | 0.003567 |
| 1 1 5 1 | 4 2 1 2 | 26 7 | (-) 242 | 0.004894 |
| 1 1 5 1 | 1 2 2 2 | 28 7 | (+) 244 | 0.003567 |
| 1 1 5 1 | 1 2 2 2 | 28 7 | (-) 244 | 0.004894 |
| 5 3 1 3 | 2 2 3 1 | 14 19 | (-) 662 | 0.004284 |
| 5 3 1 3 | 4 2 3 1 | 16 19 | (-) 664 | 0.003725 |
| 2 3 6 3 | 2 1 1 1 | 34 18 | (-) 646 | -0.005315 |
| 3 3 7 3 | 2 1 1 1 | 36 18 | (-) 648 | -0.003889 |
| 5 5 1 5 | 6 2 2 1 | 12 21 | (-) 732 | 0.003725 |
| 5 5 1 5 | 2 2 3 1 | 14 21 | (-) 734 | 0.004284 |
| 5 5 1 5 | 4 4 1 2 | 4 29 | (-) 1012 | 0.003106 |
| 5 5 1 5 | 6 4 1 2 | 6 29 | (-) 1014 | 0.003106 |
| 1 5 5 5 | 5 1 2 1 | 32 20 | (+) 716 | -0.006238 |
| 1 5 5 5 | 5 1 2 1 | 32 20 | (-) 716 | -0.003889 |
| 1 5 5 5 | 2 3 1 2 | 24 28 | (-) 996 | -0.004921 |
| 1 5 5 5 | 4 3 1 2 | 26 28 | (-) 998 | -0.004921 |
| 2 5 6 5 | 2 1 1 1 | 34 20 | (-) 718 | -0.005315 |
| 5 6 1 6 | 3 1 3 1 | 15 32 | (-) 1131 | -0.003922 |
| 5 6 1 6 | 4 1 3 1 | 16 32 | (-) 1132 | 0.003692 |
| 5 6 1 6 | 2 2 1 1 | 2 33 | (-) 1154 | 0.010277 |
| 6 6 2 6 | 2 1 1 1 | 20 32 | (-) 1136 | -0.003383 |
| 6 6 2 6 | 1 2 1 1 | 19 33 | (+) 1171 | 0.003529 |
| 6 6 2 6 | 1 2 1 1 | 19 33 | (-) 1171 | 0.005527 |
| 7 6 3 6 | 2 1 1 1 | 22 32 | (-) 1138 | -0.003093 |
| 7 6 3 6 | 1 2 1 1 | 21 33 | (-) 1173 | 0.004511 |
| 3 6 7 6 | 2 1 1 1 | 36 32 | (-) 1152 | 0.013631 |
| 5 7 1 7 | 1 1 3 1 | 13 34 | (-) 1201 | -0.003922 |
| 5 7 1 7 | 2 1 3 1 | 14 34 | (-) 1202 | 0.003692 |
| 5 7 1 7 | 6 1 3 1 | 18 34 | (+) 1206 | -0.011722 |
| 5 7 1 7 | 6 1 3 1 | 18 34 | (-) 1206 | -0.003093 |
| 5 7 1 7 | 5 2 3 1 | 17 35 | (+) 1241 | 0.003688 |
| 5 7 1 7 | 5 2 3 1 | 17 35 | (-) 1241 | 0.004511 |
| 6 7 2 7 | 2 1 1 1 | 20 34 | (-) 1208 | -0.003383 |
| 6 7 2 7 | 1 2 1 1 | 19 35 | (+) 1243 | 0.003529 |
| 6 7 2 7 | 1 2 1 1 | 19 35 | (-) 1243 | 0.005527 |
| 2 7 6 7 | 2 1 1 1 | 34 34 | (-) 1222 | 0.010277 |
| 3 7 7 7 | 2 1 1 1 | 36 34 | (-) 1224 | 0.013631 |
| 2 2 5 1 | 2 1 2 2 | 17 3 | (-) 1323 | 0.003011 |
| 6 1 1 2 | 1 1 2 1 | 3 7 | (+) 1401 | 0.005137 |
| 6 1 1 2 | 1 1 2 1 | 3 7 | (-) 1401 | -0.004133 |
| 6 1 1 2 | 1 1 3 1 | 5 7 | (+) 1403 | -0.010463 |
| 6 1 1 2 | 1 2 3 1 | 5 8 | (+) 1426 | 0.010454 |
| 2 1 5 2 | 2 1 2 1 | 17 7 | (-) 1415 | 0.012318 |
| 2 1 5 2 | 2 2 2 1 | 17 8 | (-) 1438 | -0.004568 |
| 1 1 6 2 | 1 1 1 1 | 18 7 | (-) 1416 | -0.004642 |
| 6 6 1 5 | 2 2 3 2 | 6 16 | (-) 1611 | -0.005089 |
| 5 6 2 5 | 2 2 1 2 | 8 16 | (+) 1613 | 0.005813 |
| 5 6 2 5 | 3 2 1 2 | 9 16 | (-) 1614 | 0.004277 |
| 5 6 2 5 | 6 2 1 2 | 12 16 | (-) 1617 | -0.004277 |
| 2 6 5 5 | 2 2 2 2 | 17 16 | (-) 1622 | 0.007453 |
| 1 6 6 5 | 1 2 1 2 | 18 16 | (+) 1623 | 0.003266 |
| 1 6 6 5 | 3 2 1 2 | 20 16 | (-) 1625 | -0.005243 |
| 4 6 7 5 | 1 2 1 2 | 23 16 | (-) 1628 | -0.005243 |
| 6 5 1 6 | 1 1 3 1 | 5 17 | (-) 1633 | 0.003099 |
| 6 5 1 6 | 1 4 2 1 | 3 20 | (-) 1700 | -0.003763 |
| 5 5 2 6 | 1 3 1 1 | 7 19 | (-) 1681 | 0.003435 |
| 2 5 5 6 | 2 2 2 1 | 17 18 | (-) 1668 | -0.004244 |
| 2 5 5 6 | 2 3 2 1 | 17 19 | (-) 1691 | -0.003998 |
| 6 8 1 7 | 1 1 2 1 | 3 23 | (-) 1769 | 0.003763 |
| 4 3 6 1 | 1 1 1 2 | 18 3 | (-) 1853 | 0.003011 |
| 7 1 1 3 | 1 1 2 1 | 3 8 | (+) 1953 | 0.005137 |
| 7 1 1 3 | 1 1 2 1 | 3 8 | (-) 1953 | -0.004133 |
| 7 1 1 3 | 1 1 3 1 | 5 8 | (+) 1955 | -0.010463 |
| 7 1 1 3 | 1 2 3 1 | 5 9 | (+) 1978 | 0.010454 |
| 4 1 6 3 | 1 1 1 1 | 18 8 | (-) 1968 | 0.012318 |
| 4 1 6 3 | 1 2 1 1 | 18 9 | (-) 1991 | -0.004568 |
| 1 1 7 3 | 1 1 1 1 | 19 8 | (-) 1969 | -0.004642 |
| 7 7 1 5 | 2 2 3 2 | 6 16 | (-) 2140 | -0.005089 |
| 8 7 2 5 | 1 2 1 2 | 7 16 | (-) 2141 | -0.004277 |
| 5 7 3 5 | 2 2 1 2 | 9 16 | (+) 2143 | 0.005813 |
| 5 7 3 5 | 3 2 1 2 | 10 16 | (-) 2144 | -0.004277 |
| 3 7 5 5 | 2 2 2 2 | 17 16 | (-) 2151 | -0.005243 |
| 4 7 6 5 | 1 2 1 2 | 18 16 | (-) 2152 | 0.007453 |
| 1 7 7 5 | 1 2 1 2 | 19 16 | (+) 2153 | 0.003266 |
| 1 7 7 5 | 3 2 1 2 | 21 16 | (-) 2155 | 0.005243 |
| 7 8 1 6 | 1 1 3 1 | 5 17 | (-) 2162 | 0.003099 |
| 7 5 1 7 | 1 1 2 1 | 3 18 | (-) 2183 | 0.003763 |
| 7 5 1 7 | 1 4 2 1 | 3 21 | (-) 2252 | 0.003763 |
| 5 5 3 7 | 1 3 1 1 | 8 20 | (-) 2234 | 0.003435 |
| 4 5 6 7 | 1 2 1 1 | 18 19 | (-) 2221 | -0.004244 |
| 4 5 6 7 | 1 3 1 1 | 18 20 | (-) 2244 | -0.003998 |
| 7 2 2 3 | 1 1 1 1 | 4 6 | (+) 2387 | 0.006238 |
| 6 7 3 6 | 1 1 1 1 | 6 10 | (+) 2441 | 0.011722 |
| 6 7 3 6 | 2 1 1 1 | 7 10 | (+) 2442 | -0.003688 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9671
Printed all single excitations greater than 0.199474
Printed all double excitations greater than 0.002899
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 34.3838 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3222 %
Double Excitation Contribution (+/-): 0.1708 % / 0.5069 %
||T1||/||T2|| : 12.1055
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 | | 0.697065 |
| 3 7 | 1 1 | 35 | | -0.697065 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 4 2 2 2 | 10 7 | (-) 226 | -0.009423 |
| 5 1 1 1 | 6 2 2 2 | 12 7 | (-) 228 | 0.009423 |
| 5 1 1 1 | 3 3 2 2 | 9 8 | (-) 261 | 0.004002 |
| 5 1 1 1 | 5 3 2 2 | 11 8 | (-) 263 | -0.004002 |
| 5 1 1 1 | 2 4 2 2 | 8 9 | (-) 296 | 0.003392 |
| 5 1 1 1 | 4 4 2 2 | 10 9 | (-) 298 | -0.003392 |
| 5 1 1 1 | 4 3 1 3 | 4 13 | (-) 436 | 0.012447 |
| 5 1 1 1 | 6 3 1 3 | 6 13 | (-) 438 | -0.012447 |
| 5 1 1 1 | 3 4 1 3 | 3 14 | (-) 471 | -0.012565 |
| 5 1 1 1 | 5 4 1 3 | 5 14 | (-) 473 | 0.012565 |
| 6 1 2 1 | 2 3 1 3 | 20 13 | (+) 452 | -0.008956 |
| 6 1 2 1 | 2 3 1 3 | 20 13 | (-) 452 | -0.010664 |
| 6 1 2 1 | 1 4 1 3 | 19 14 | (+) 487 | 0.007012 |
| 6 1 2 1 | 1 4 1 3 | 19 14 | (-) 487 | 0.007274 |
| 7 1 3 1 | 2 3 1 3 | 22 13 | (+) 454 | 0.008956 |
| 7 1 3 1 | 2 3 1 3 | 22 13 | (-) 454 | 0.010664 |
| 7 1 3 1 | 1 4 1 3 | 21 14 | (+) 489 | -0.007012 |
| 7 1 3 1 | 1 4 1 3 | 21 14 | (-) 489 | -0.007274 |
| 1 1 5 1 | 4 2 1 2 | 26 7 | (+) 242 | 0.004569 |
| 1 1 5 1 | 4 2 1 2 | 26 7 | (-) 242 | 0.005358 |
| 1 1 5 1 | 1 2 2 2 | 28 7 | (+) 244 | -0.004569 |
| 1 1 5 1 | 1 2 2 2 | 28 7 | (-) 244 | -0.005358 |
| 5 3 1 3 | 2 2 3 1 | 14 19 | (-) 662 | 0.004319 |
| 5 3 1 3 | 4 2 3 1 | 16 19 | (+) 664 | -0.003304 |
| 2 3 6 3 | 2 1 1 1 | 34 18 | (-) 646 | -0.006038 |
| 3 3 7 3 | 2 1 1 1 | 36 18 | (-) 648 | 0.007799 |
| 5 5 1 5 | 2 2 3 1 | 14 21 | (-) 734 | -0.004319 |
| 1 5 5 5 | 5 1 2 1 | 32 20 | (+) 716 | -0.003373 |
| 1 5 5 5 | 5 1 2 1 | 32 20 | (-) 716 | -0.007799 |
| 1 5 5 5 | 2 3 1 2 | 24 28 | (-) 996 | -0.006422 |
| 1 5 5 5 | 4 3 1 2 | 26 28 | (-) 998 | 0.006422 |
| 2 5 6 5 | 2 1 1 1 | 34 20 | (-) 718 | 0.006038 |
| 5 6 1 6 | 4 1 3 1 | 16 32 | (-) 1132 | 0.004443 |
| 5 6 1 6 | 2 2 1 1 | 2 33 | (+) 1154 | -0.009763 |
| 6 6 2 6 | 2 1 1 1 | 20 32 | (-) 1136 | -0.004010 |
| 6 6 2 6 | 1 2 1 1 | 19 33 | (+) 1171 | 0.003822 |
| 6 6 2 6 | 1 2 1 1 | 19 33 | (-) 1171 | 0.005917 |
| 7 6 3 6 | 2 1 1 1 | 22 32 | (-) 1138 | 0.015805 |
| 7 6 3 6 | 1 2 1 1 | 21 33 | (-) 1173 | -0.004110 |
| 1 6 5 6 | 4 1 2 1 | 31 32 | (-) 1147 | 0.003321 |
| 3 6 7 6 | 2 1 1 1 | 36 32 | (-) 1152 | 0.015044 |
| 5 7 1 7 | 1 1 1 1 | 1 34 | (-) 1189 | 0.003656 |
| 5 7 1 7 | 2 1 3 1 | 14 34 | (-) 1202 | -0.004443 |
| 5 7 1 7 | 6 1 3 1 | 18 34 | (+) 1206 | -0.004107 |
| 5 7 1 7 | 6 1 3 1 | 18 34 | (-) 1206 | -0.015805 |
| 5 7 1 7 | 5 2 3 1 | 17 35 | (+) 1241 | 0.004693 |
| 5 7 1 7 | 5 2 3 1 | 17 35 | (-) 1241 | 0.004110 |
| 6 7 2 7 | 2 1 1 1 | 20 34 | (-) 1208 | 0.004010 |
| 6 7 2 7 | 1 2 1 1 | 19 35 | (+) 1243 | -0.003822 |
| 6 7 2 7 | 1 2 1 1 | 19 35 | (-) 1243 | -0.005917 |
| 1 7 5 7 | 2 1 2 1 | 29 34 | (-) 1217 | -0.003321 |
| 2 7 6 7 | 1 2 1 1 | 33 35 | (-) 1257 | -0.003656 |
| 3 7 7 7 | 2 1 1 1 | 36 34 | (-) 1224 | -0.015044 |
| 2 2 5 1 | 2 1 2 2 | 17 3 | (-) 1323 | 0.003302 |
| 6 1 1 2 | 1 1 2 1 | 3 7 | (+) 1401 | 0.005124 |
| 6 1 1 2 | 1 1 2 1 | 3 7 | (-) 1401 | -0.004615 |
| 6 1 1 2 | 1 1 3 1 | 5 7 | (+) 1403 | -0.012581 |
| 6 1 1 2 | 1 2 3 1 | 5 8 | (+) 1426 | 0.010463 |
| 2 1 5 2 | 2 1 2 1 | 17 7 | (-) 1415 | 0.014841 |
| 2 1 5 2 | 2 2 2 1 | 17 8 | (-) 1438 | -0.005400 |
| 1 1 6 2 | 1 1 1 1 | 18 7 | (-) 1416 | -0.005354 |
| 1 1 6 2 | 2 1 1 1 | 19 7 | (-) 1417 | -0.003318 |
| 6 6 1 5 | 2 2 3 2 | 6 16 | (-) 1611 | -0.005621 |
| 5 6 2 5 | 2 2 1 2 | 8 16 | (+) 1613 | 0.005567 |
| 5 6 2 5 | 3 2 1 2 | 9 16 | (-) 1614 | 0.004901 |
| 5 6 2 5 | 6 2 1 2 | 12 16 | (-) 1617 | -0.004589 |
| 2 6 5 5 | 2 2 2 2 | 17 16 | (-) 1622 | 0.008918 |
| 1 6 6 5 | 3 2 1 2 | 20 16 | (-) 1625 | -0.005940 |
| 4 6 7 5 | 1 2 1 2 | 23 16 | (-) 1628 | -0.004013 |
| 6 5 1 6 | 1 1 3 1 | 5 17 | (-) 1633 | 0.003410 |
| 6 5 1 6 | 2 3 3 1 | 6 19 | (-) 1680 | 0.003892 |
| 6 5 1 6 | 1 4 2 1 | 3 20 | (-) 1700 | -0.004071 |
| 5 5 2 6 | 1 3 1 1 | 7 19 | (-) 1681 | 0.003923 |
| 5 5 2 6 | 3 3 1 1 | 9 19 | (-) 1683 | -0.003689 |
| 5 5 2 6 | 6 3 1 1 | 12 19 | (-) 1686 | 0.004016 |
| 2 5 5 6 | 2 2 2 1 | 17 18 | (-) 1668 | -0.004429 |
| 2 5 5 6 | 2 3 2 1 | 17 19 | (-) 1691 | -0.004964 |
| 4 5 7 6 | 1 3 1 1 | 23 19 | (+) 1697 | -0.005409 |
| 4 5 7 6 | 1 3 1 1 | 23 19 | (-) 1697 | 0.004606 |
| 2 8 5 7 | 2 1 2 1 | 17 23 | (-) 1783 | -0.003299 |
| 4 3 6 1 | 1 1 1 2 | 18 3 | (-) 1853 | -0.003302 |
| 7 1 1 3 | 1 1 2 1 | 3 8 | (+) 1953 | -0.005124 |
| 7 1 1 3 | 1 1 2 1 | 3 8 | (-) 1953 | 0.004615 |
| 7 1 1 3 | 1 1 3 1 | 5 8 | (+) 1955 | 0.012581 |
| 7 1 1 3 | 1 2 3 1 | 5 9 | (+) 1978 | -0.010463 |
| 4 1 6 3 | 1 1 1 1 | 18 8 | (-) 1968 | -0.014841 |
| 4 1 6 3 | 1 2 1 1 | 18 9 | (-) 1991 | 0.005400 |
| 1 1 7 3 | 1 1 1 1 | 19 8 | (-) 1969 | 0.005354 |
| 1 1 7 3 | 2 1 1 1 | 20 8 | (-) 1970 | 0.003318 |
| 7 7 1 5 | 2 2 3 2 | 6 16 | (-) 2140 | 0.005621 |
| 8 7 2 5 | 1 2 1 2 | 7 16 | (-) 2141 | 0.004589 |
| 5 7 3 5 | 2 2 1 2 | 9 16 | (+) 2143 | -0.005567 |
| 5 7 3 5 | 3 2 1 2 | 10 16 | (-) 2144 | 0.004901 |
| 3 7 5 5 | 2 2 2 2 | 17 16 | (-) 2151 | 0.004013 |
| 4 7 6 5 | 1 2 1 2 | 18 16 | (-) 2152 | -0.008918 |
| 1 7 7 5 | 3 2 1 2 | 21 16 | (-) 2155 | -0.005940 |
| 7 8 1 6 | 1 1 3 1 | 5 17 | (-) 2162 | -0.003410 |
| 7 5 1 7 | 2 3 3 1 | 6 20 | (-) 2232 | -0.003892 |
| 7 5 1 7 | 1 4 2 1 | 3 21 | (-) 2252 | -0.004071 |
| 8 5 2 7 | 1 3 1 1 | 7 20 | (-) 2233 | -0.004016 |
| 5 5 3 7 | 1 3 1 1 | 8 20 | (-) 2234 | -0.003923 |
| 5 5 3 7 | 3 3 1 1 | 10 20 | (-) 2236 | -0.003689 |
| 3 5 5 7 | 2 3 2 1 | 17 20 | (-) 2243 | -0.004606 |
| 4 5 6 7 | 1 1 1 1 | 18 18 | (-) 2198 | 0.003299 |
| 4 5 6 7 | 1 2 1 1 | 18 19 | (-) 2221 | 0.004429 |
| 4 5 6 7 | 1 3 1 1 | 18 20 | (-) 2244 | 0.004964 |
| 7 2 2 3 | 1 1 1 1 | 4 6 | (+) 2387 | -0.003373 |
| 3 2 6 3 | 1 1 1 1 | 10 6 | (+) 2393 | -0.003304 |
| 8 7 1 6 | 1 1 2 1 | 2 10 | (-) 2437 | 0.003493 |
| 6 7 3 6 | 1 1 1 1 | 6 10 | (+) 2441 | -0.004107 |
| 6 7 3 6 | 1 1 1 1 | 6 10 | (-) 2441 | -0.003826 |
| 6 7 3 6 | 2 1 1 1 | 7 10 | (+) 2442 | 0.004693 |
| 4 7 5 6 | 1 1 2 1 | 9 10 | (-) 2444 | 0.004018 |
| 2 7 7 6 | 1 1 1 1 | 12 10 | (+) 2447 | -0.009763 |
| 2 7 7 6 | 1 1 1 1 | 12 10 | (-) 2447 | -0.003749 |
| 8 6 1 7 | 1 1 2 1 | 2 12 | (-) 2463 | -0.003493 |
| 7 6 2 7 | 1 1 1 1 | 4 12 | (-) 2465 | 0.003826 |
| 4 6 5 7 | 1 1 2 1 | 9 12 | (-) 2470 | -0.004018 |
| 3 6 6 7 | 1 1 1 1 | 10 12 | (-) 2471 | 0.003749 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9886
Printed all single excitations greater than 0.199321
Printed all double excitations greater than 0.003293
*******************************************************************************
--------------------------
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 1.0150664855 27.6213641354
2 1.3392141148 36.4418698166
3 1.4649028435 39.8620341046
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -197.815920445559271
@@ 6 2 -197.491772816276466
@@ 6 3 -197.366084087558875
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 27.6214 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3581 %
Double Excitation Contribution : 4.6419 %
||T1||/||T2|| : 4.5324
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 | | 0.955872 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 5 1 2 3 | 11 5 | 155 | -0.070752 |
| 5 1 1 2 | 5 3 1 1 | 5 9 | 293 | 0.099867 |
| 1 1 5 2 | 1 3 2 1 | 28 9 | 316 | -0.063163 |
| 2 5 6 6 | 1 5 1 1 | 33 21 | 753 | -0.073296 |
| 5 8 1 7 | 1 1 2 1 | 7 23 | 799 | -0.048925 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9698
Printed all single excitations greater than 0.195303
Printed all double excitations greater than 0.043090
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 36.4419 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7637 %
Double Excitation Contribution : 3.2363 %
||T1||/||T2|| : 5.4681
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 | | 0.965730 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 5 3 1 1 | 5 9 | 293 | 0.038199 |
| 5 1 1 2 | 6 3 1 1 | 6 9 | 294 | 0.045227 |
| 1 5 5 6 | 1 5 1 1 | 23 21 | 743 | -0.043306 |
| 2 5 6 6 | 1 5 1 1 | 33 21 | 753 | 0.054504 |
| 6 5 1 5 | 2 3 3 2 | 6 28 | 1455 | -0.043052 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9710
Printed all single excitations greater than 0.196737
Printed all double excitations greater than 0.035979
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 39.8620 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9892 %
Double Excitation Contribution : 3.0108 %
||T1||/||T2|| : 5.6757
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 | | 0.958477 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 5 3 1 1 | 5 9 | 293 | -0.045169 |
| 5 1 1 2 | 6 3 1 1 | 6 9 | 294 | -0.043560 |
| 1 5 5 6 | 2 5 1 1 | 24 21 | 744 | -0.044778 |
| 1 5 6 5 | 1 4 1 2 | 18 29 | 1490 | -0.041031 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9624
Printed all single excitations greater than 0.196966
Printed all double excitations greater than 0.034703
*******************************************************************************
--------------------------
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 0.9574257185 26.0528790793
2 1.3270099433 36.1097774165
3 1.4150095851 38.5043694816
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -197.873561212528699
@@ 6 2 -197.503976987791418
@@ 6 3 -197.415977345928439
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 26.0529 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9421 %
Double Excitation Contribution (+/-): 0.1832 % / 0.8747 %
||T1||/||T2|| : 9.6711
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 | | 0.968675 |
| 5 2 | 2 1 | 8 | | -0.213405 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 5 3 1 1 | 5 9 | (-) 293 | 0.039623 |
| 1 1 5 2 | 1 3 2 1 | 28 9 | (-) 316 | -0.030577 |
| 3 4 7 3 | 1 1 1 1 | 35 12 | (-) 431 | -0.023767 |
| 2 5 6 6 | 1 5 1 1 | 33 21 | (-) 753 | -0.033979 |
| 5 8 1 7 | 1 1 2 1 | 7 23 | (-) 799 | -0.025312 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9944
Printed all single excitations greater than 0.198939
Printed all double excitations greater than 0.020571
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 36.1098 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1267 %
Double Excitation Contribution (+/-): 0.1806 % / 0.6927 %
||T1||/||T2|| : 10.6539
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 | | 0.979765 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 6 3 1 1 | 6 9 | (-) 294 | 0.025520 |
| 2 1 5 1 | 1 5 1 2 | 14 10 | (+) 1049 | -0.019198 |
| 6 5 1 5 | 2 3 3 2 | 6 28 | (-) 1455 | 0.019281 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9805
Printed all single excitations greater than 0.199125
Printed all double excitations greater than 0.018690
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 38.5044 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1205 %
Double Excitation Contribution (+/-): 0.2219 % / 0.6576 %
||T1||/||T2|| : 10.6161
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 | | 0.963663 |
| 5 2 | 2 1 | 8 | | 0.204145 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 5 3 1 1 | 5 9 | (-) 293 | -0.027836 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9854
Printed all single excitations greater than 0.199119
Printed all double excitations greater than 0.018756
*******************************************************************************
--------------------------
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 1.0150664855 27.6213641354
2 1.3392141148 36.4418698166
3 1.4649028435 39.8620341046
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -197.815920445559271
@@ 7 2 -197.491772816276466
@@ 7 3 -197.366084087558903
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 27.6214 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3581 %
Double Excitation Contribution : 4.6419 %
||T1||/||T2|| : 4.5324
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 | | 0.955872 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 6 1 2 3 | 12 5 | 156 | -0.070752 |
| 5 1 1 3 | 6 2 1 1 | 6 9 | 294 | 0.099867 |
| 1 1 5 3 | 2 2 2 1 | 29 9 | 317 | -0.063163 |
| 5 5 1 7 | 2 6 2 1 | 8 23 | 800 | -0.073296 |
| 2 5 6 7 | 2 4 1 1 | 34 21 | 754 | -0.048925 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9698
Printed all single excitations greater than 0.195303
Printed all double excitations greater than 0.043090
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 36.4419 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7637 %
Double Excitation Contribution : 3.2363 %
||T1||/||T2|| : 5.4681
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 | | 0.965730 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 2 1 1 | 6 9 | 294 | 0.038199 |
| 5 1 1 3 | 1 2 2 1 | 7 9 | 295 | 0.045227 |
| 5 5 1 7 | 2 6 2 1 | 8 23 | 800 | 0.054504 |
| 2 5 6 7 | 2 5 1 1 | 34 22 | 790 | -0.043306 |
| 1 5 7 5 | 2 4 1 2 | 20 29 | 1791 | -0.043052 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9710
Printed all single excitations greater than 0.196737
Printed all double excitations greater than 0.035979
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 39.8620 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9892 %
Double Excitation Contribution : 3.0108 %
||T1||/||T2|| : 5.6757
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 | | 0.958477 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 2 1 1 | 6 9 | 294 | -0.045169 |
| 5 1 1 3 | 1 2 2 1 | 7 9 | 295 | -0.043560 |
| 3 5 7 7 | 1 5 1 1 | 35 22 | 791 | -0.044778 |
| 5 5 3 5 | 2 6 1 2 | 9 31 | 1826 | -0.041031 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9624
Printed all single excitations greater than 0.196966
Printed all double excitations greater than 0.034703
*******************************************************************************
--------------------------
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 0.9574257185 26.0528790793
2 1.3270099433 36.1097774165
3 1.4150095851 38.5043694816
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -197.873561212528699
@@ 7 2 -197.503976987791447
@@ 7 3 -197.415977345928439
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 26.0529 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9421 %
Double Excitation Contribution (+/-): 0.1832 % / 0.8747 %
||T1||/||T2|| : 9.6711
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 | | 0.968675 |
| 5 3 | 2 1 | 9 | | -0.213405 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 2 1 1 | 6 9 | (-) 294 | 0.039623 |
| 1 1 5 3 | 2 2 2 1 | 29 9 | (-) 317 | -0.030577 |
| 5 7 1 5 | 4 2 2 1 | 10 14 | (-) 478 | -0.023767 |
| 5 5 1 7 | 2 6 2 1 | 8 23 | (-) 800 | -0.033979 |
| 2 5 6 7 | 2 4 1 1 | 34 21 | (-) 754 | -0.025312 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9944
Printed all single excitations greater than 0.198939
Printed all double excitations greater than 0.020571
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 36.1098 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1267 %
Double Excitation Contribution (+/-): 0.1806 % / 0.6927 %
||T1||/||T2|| : 10.6539
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 | | 0.979765 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 1 2 2 1 | 7 9 | (-) 295 | 0.025520 |
| 7 1 1 1 | 1 2 2 3 | 3 12 | (+) 1383 | -0.019198 |
| 1 5 7 5 | 2 4 1 2 | 20 29 | (-) 1791 | 0.019281 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9805
Printed all single excitations greater than 0.199125
Printed all double excitations greater than 0.018690
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 38.5044 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1205 %
Double Excitation Contribution (+/-): 0.2219 % / 0.6576 %
||T1||/||T2|| : 10.6161
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 | | 0.963663 |
| 5 3 | 2 1 | 9 | | 0.204145 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 2 1 1 | 6 9 | (-) 294 | -0.027836 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9854
Printed all single excitations greater than 0.199119
Printed all double excitations greater than 0.018756
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1994
Converging for 3 roots.
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 8
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.3034535493 35.4687753288
2 1.3098515797 35.6428745941
3 1.6058475222 43.6973339091
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -197.527533381789766
@@ 8 2 -197.521135351320453
@@ 8 3 -197.225139408855256
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 35.4688 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7100 %
Double Excitation Contribution : 2.2900 %
||T1||/||T2|| : 6.5320
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 | | 0.695078 |
| 3 6 | 1 1 | 10 | | -0.695078 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 1 1 1 1 | 18 7 | 624 | 0.035706 |
| 3 1 5 2 | 2 2 2 1 | 17 8 | 1175 | -0.035706 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9843
Printed all single excitations greater than 0.197697
Printed all double excitations greater than 0.030266
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 35.6429 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7982 %
Double Excitation Contribution : 2.2018 %
||T1||/||T2|| : 6.6647
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 | | 0.696126 |
| 3 6 | 1 1 | 10 | | 0.696127 |
+-----------------------------------------------------------------------------+
| 5 6 1 7 | 4 2 3 1 | 16 13 | 448 | -0.029849 |
| 1 6 5 7 | 2 1 1 1 | 24 12 | 420 | -0.029849 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9854
Printed all single excitations greater than 0.197786
Printed all double excitations greater than 0.029677
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 43.6973 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.8709 %
Double Excitation Contribution : 99.1291 %
||T1||/||T2|| : 0.0937
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 | | 0.037994 |
| 3 6 | 1 1 | 10 | | -0.037994 |
| 6 3 | 1 1 | 6 | | 0.052790 |
| 7 2 | 1 1 | 4 | | -0.052786 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 1 1 1 1 | 18 7 | 624 | -0.670703 |
| 3 1 5 2 | 2 2 2 1 | 17 8 | 1175 | 0.670699 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9530
Printed all single excitations greater than 0.018664
Printed all double excitations greater than 0.199127
*******************************************************************************
--------------------------
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 1.2635804638 34.3837734808
2 1.3031581663 35.4607375495
3 1.6117872779 43.8589628831
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -197.567406467248844
@@ 8 2 -197.527828764755185
@@ 8 3 -197.219199653175423
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 34.3838 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3222 %
Double Excitation Contribution (+/-): 0.1708 % / 0.5069 %
||T1||/||T2|| : 12.1055
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 | | 0.697065 |
| 3 6 | 1 1 | 10 | | 0.697065 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 4 1 2 3 | 10 3 | (-) 82 | -0.009423 |
| 5 4 1 1 | 6 1 2 3 | 12 3 | (-) 84 | -0.009423 |
| 5 4 1 1 | 4 1 3 3 | 16 3 | (+) 88 | 0.004569 |
| 5 4 1 1 | 4 1 3 3 | 16 3 | (-) 88 | 0.005358 |
| 5 4 1 1 | 6 1 3 3 | 18 3 | (+) 90 | 0.004569 |
| 5 4 1 1 | 6 1 3 3 | 18 3 | (-) 90 | 0.005358 |
| 1 4 5 1 | 1 1 1 3 | 23 3 | (-) 95 | 0.004002 |
| 1 4 5 1 | 3 1 1 3 | 25 3 | (-) 97 | 0.004002 |
| 3 4 7 1 | 2 1 1 3 | 36 3 | (-) 108 | 0.003392 |
| 5 3 1 2 | 2 1 1 1 | 2 4 | (-) 110 | 0.003392 |
| 5 3 1 2 | 4 2 3 1 | 16 5 | (-) 160 | 0.012447 |
| 5 3 1 2 | 6 2 3 1 | 18 5 | (-) 162 | 0.012447 |
| 7 3 3 2 | 2 2 1 1 | 22 5 | (+) 166 | -0.008956 |
| 7 3 3 2 | 2 2 1 1 | 22 5 | (-) 166 | -0.010664 |
| 1 3 5 2 | 2 2 1 1 | 24 5 | (+) 168 | -0.008956 |
| 1 3 5 2 | 2 2 1 1 | 24 5 | (-) 168 | -0.010664 |
| 1 3 5 2 | 2 2 2 1 | 29 5 | (-) 173 | -0.012565 |
| 1 3 5 2 | 4 2 2 1 | 31 5 | (-) 175 | -0.012565 |
| 3 3 7 2 | 1 2 1 1 | 35 5 | (+) 179 | 0.007012 |
| 3 3 7 2 | 1 2 1 1 | 35 5 | (-) 179 | 0.007274 |
| 5 2 1 3 | 1 1 1 1 | 1 6 | (+) 181 | 0.007012 |
| 5 2 1 3 | 1 1 1 1 | 1 6 | (-) 181 | 0.007274 |
| 7 2 3 3 | 2 2 1 1 | 22 7 | (-) 238 | -0.007999 |
| 1 2 5 3 | 2 2 1 1 | 24 7 | (-) 240 | -0.005838 |
| 1 2 5 3 | 1 2 2 1 | 28 7 | (+) 244 | 0.003304 |
| 5 8 1 5 | 6 1 2 1 | 12 8 | (+) 264 | -0.003372 |
| 5 8 1 5 | 6 1 2 1 | 12 8 | (-) 264 | -0.005838 |
| 5 8 1 5 | 2 1 3 1 | 14 8 | (-) 266 | -0.007999 |
| 5 7 1 6 | 2 2 2 1 | 8 11 | (-) 368 | -0.006422 |
| 5 7 1 6 | 4 2 2 1 | 10 11 | (-) 370 | -0.006422 |
| 5 6 1 7 | 1 2 1 1 | 1 13 | (-) 433 | 0.005484 |
| 5 6 1 7 | 3 2 1 1 | 3 13 | (+) 435 | 0.004059 |
| 5 6 1 7 | 3 2 1 1 | 3 13 | (-) 435 | 0.004542 |
| 5 6 1 7 | 3 2 2 1 | 9 13 | (-) 441 | -0.003807 |
| 5 6 1 7 | 2 2 3 1 | 14 13 | (-) 446 | -0.007789 |
| 5 6 1 7 | 4 2 3 1 | 16 13 | (+) 448 | -0.004106 |
| 5 6 1 7 | 4 2 3 1 | 16 13 | (-) 448 | -0.012025 |
| 6 6 2 7 | 2 2 1 1 | 20 13 | (-) 452 | 0.007711 |
| 7 6 3 7 | 2 2 1 1 | 22 13 | (-) 454 | 0.004847 |
| 1 6 5 7 | 2 1 1 1 | 24 12 | (-) 420 | -0.012025 |
| 1 6 5 7 | 4 1 1 1 | 26 12 | (-) 422 | -0.007789 |
| 1 6 5 7 | 3 1 2 1 | 30 12 | (-) 426 | 0.004847 |
| 1 6 5 7 | 5 1 2 1 | 32 12 | (+) 428 | 0.009763 |
| 1 6 5 7 | 5 1 2 1 | 32 12 | (-) 428 | 0.007711 |
| 1 6 5 7 | 5 2 1 1 | 27 13 | (+) 459 | 0.004059 |
| 1 6 5 7 | 5 2 1 1 | 27 13 | (-) 459 | 0.004542 |
| 1 6 5 7 | 2 2 2 1 | 29 13 | (+) 461 | 0.004455 |
| 1 6 5 7 | 2 2 2 1 | 29 13 | (-) 461 | 0.005484 |
| 2 6 6 7 | 1 2 1 1 | 33 13 | (-) 465 | -0.003807 |
| 1 3 6 1 | 1 1 1 2 | 18 3 | (-) 532 | 0.003302 |
| 6 4 1 2 | 1 1 2 1 | 3 7 | (+) 609 | 0.005124 |
| 6 4 1 2 | 1 1 2 1 | 3 7 | (-) 609 | -0.004615 |
| 6 4 1 2 | 1 1 3 1 | 5 7 | (+) 611 | -0.012581 |
| 1 4 6 2 | 1 1 1 1 | 18 7 | (-) 624 | 0.014840 |
| 1 4 6 2 | 2 1 1 1 | 19 7 | (-) 625 | -0.005356 |
| 1 4 6 2 | 3 1 1 1 | 20 7 | (-) 626 | -0.003318 |
| 6 1 1 3 | 1 1 3 1 | 5 8 | (+) 634 | 0.010464 |
| 1 1 6 3 | 1 1 1 1 | 18 8 | (-) 647 | -0.005403 |
| 6 7 1 5 | 2 2 3 2 | 6 16 | (-) 819 | -0.005621 |
| 5 7 2 5 | 1 2 1 2 | 7 16 | (-) 820 | -0.004901 |
| 5 7 2 5 | 3 2 1 2 | 9 16 | (+) 822 | 0.005567 |
| 5 7 2 5 | 4 2 1 2 | 10 16 | (-) 823 | -0.004590 |
| 2 7 5 5 | 2 2 2 2 | 17 16 | (-) 830 | -0.005940 |
| 1 7 6 5 | 1 2 1 2 | 18 16 | (-) 831 | 0.008917 |
| 1 7 6 5 | 4 2 1 2 | 21 16 | (-) 834 | 0.004013 |
| 6 8 1 6 | 1 1 3 1 | 5 17 | (-) 841 | 0.003409 |
| 6 5 1 7 | 2 2 3 1 | 6 19 | (-) 888 | 0.003892 |
| 6 5 1 7 | 1 6 2 1 | 3 23 | (-) 977 | 0.004071 |
| 5 5 2 7 | 1 2 1 1 | 7 19 | (-) 889 | 0.003689 |
| 5 5 2 7 | 2 2 1 1 | 8 19 | (-) 890 | 0.003923 |
| 5 5 2 7 | 4 2 1 1 | 10 19 | (-) 892 | 0.004016 |
| 1 5 6 7 | 1 1 1 1 | 18 18 | (-) 877 | -0.004431 |
| 1 5 6 7 | 1 2 1 1 | 18 19 | (-) 900 | -0.004965 |
| 1 5 6 7 | 4 2 1 1 | 21 19 | (+) 903 | 0.005409 |
| 1 5 6 7 | 4 2 1 1 | 21 19 | (-) 903 | -0.004606 |
| 1 5 6 7 | 1 3 1 1 | 18 20 | (-) 923 | 0.003299 |
| 3 2 5 1 | 2 1 2 2 | 17 3 | (-) 1060 | 0.003302 |
| 7 1 1 2 | 1 2 2 1 | 3 8 | (+) 1161 | 0.005124 |
| 7 1 1 2 | 1 2 2 1 | 3 8 | (-) 1161 | -0.004615 |
| 7 1 1 2 | 1 2 3 1 | 5 8 | (+) 1163 | -0.012581 |
| 7 1 1 2 | 1 3 3 1 | 5 9 | (+) 1186 | 0.010464 |
| 3 1 5 2 | 2 2 2 1 | 17 8 | (-) 1175 | 0.014840 |
| 3 1 5 2 | 2 3 2 1 | 17 9 | (-) 1198 | -0.005403 |
| 4 1 6 2 | 1 2 1 1 | 18 8 | (-) 1176 | -0.005356 |
| 1 1 7 2 | 1 2 1 1 | 19 8 | (-) 1177 | -0.003318 |
| 7 6 1 5 | 2 2 3 2 | 6 16 | (-) 1348 | -0.005621 |
| 5 6 3 5 | 1 2 1 2 | 8 16 | (+) 1350 | 0.005567 |
| 5 6 3 5 | 2 2 1 2 | 9 16 | (-) 1351 | 0.004590 |
| 5 6 3 5 | 5 2 1 2 | 12 16 | (-) 1354 | -0.004901 |
| 3 6 5 5 | 2 2 2 2 | 17 16 | (-) 1359 | 0.008917 |
| 1 6 7 5 | 2 2 1 2 | 20 16 | (-) 1362 | -0.004013 |
| 1 6 7 5 | 5 2 1 2 | 23 16 | (-) 1365 | -0.005940 |
| 7 5 1 6 | 1 1 3 1 | 5 17 | (-) 1370 | 0.003409 |
| 7 5 1 6 | 1 2 2 1 | 3 18 | (-) 1391 | 0.004071 |
| 7 5 1 6 | 2 4 3 1 | 6 20 | (-) 1440 | 0.003892 |
| 8 5 2 6 | 1 4 1 1 | 7 20 | (-) 1441 | 0.003923 |
| 5 5 3 6 | 2 4 1 1 | 9 20 | (-) 1443 | -0.004016 |
| 5 5 3 6 | 5 4 1 1 | 12 20 | (-) 1446 | 0.003689 |
| 3 5 5 6 | 2 3 2 1 | 17 19 | (-) 1428 | -0.004431 |
| 3 5 5 6 | 2 4 2 1 | 17 20 | (-) 1451 | -0.004965 |
| 3 5 5 6 | 2 5 2 1 | 17 21 | (-) 1474 | -0.003299 |
| 1 5 7 6 | 2 4 1 1 | 20 20 | (-) 1454 | 0.004606 |
| 4 1 5 1 | 1 5 2 3 | 9 15 | (+) 1717 | 0.003372 |
| 8 2 1 2 | 1 2 1 1 | 1 17 | (+) 1735 | -0.003304 |
| 8 5 1 5 | 1 1 2 2 | 2 26 | (-) 1853 | 0.004443 |
| 8 5 1 5 | 1 6 3 2 | 3 31 | (-) 1919 | -0.003493 |
| 7 5 2 5 | 1 2 1 2 | 4 27 | (-) 1868 | 0.003321 |
| 6 5 3 5 | 1 1 1 2 | 6 26 | (+) 1857 | 0.004106 |
| 6 5 3 5 | 1 1 1 2 | 6 26 | (-) 1857 | 0.007606 |
| 6 5 3 5 | 2 1 1 2 | 7 26 | (+) 1858 | -0.004455 |
| 6 5 3 5 | 1 2 1 2 | 6 27 | (-) 1870 | -0.004018 |
| 6 5 3 5 | 2 6 1 2 | 7 31 | (-) 1923 | 0.004443 |
| 4 5 5 5 | 1 1 1 2 | 8 26 | (-) 1859 | 0.004190 |
| 4 5 5 5 | 1 2 2 2 | 9 27 | (-) 1873 | 0.011081 |
| 3 5 6 5 | 2 6 1 1 | 11 25 | (-) 1849 | 0.003493 |
| 3 5 6 5 | 2 2 1 2 | 11 27 | (+) 1875 | -0.009763 |
| 3 5 6 5 | 2 2 1 2 | 11 27 | (-) 1875 | 0.006449 |
| 3 5 6 5 | 2 6 1 2 | 11 31 | (-) 1927 | 0.004190 |
| 2 5 7 5 | 2 6 1 2 | 13 31 | (-) 1929 | 0.007606 |
| 8 6 1 6 | 1 2 1 1 | 1 33 | (-) 1943 | 0.006449 |
| 8 6 1 6 | 1 2 3 1 | 3 33 | (-) 1945 | 0.011081 |
| 4 6 5 6 | 1 1 2 1 | 9 32 | (-) 1938 | 0.003321 |
| 3 6 6 6 | 2 1 1 1 | 11 32 | (-) 1940 | 0.004018 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9886
Printed all single excitations greater than 0.199321
Printed all double excitations greater than 0.003293
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 35.4607 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2231 %
Double Excitation Contribution (+/-): 0.2114 % / 0.5655 %
||T1||/||T2|| : 11.3010
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 | | 0.700153 |
| 3 6 | 1 1 | 10 | | -0.700153 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 4 1 2 3 | 10 3 | (-) 82 | 0.009477 |
| 5 4 1 1 | 6 1 2 3 | 12 3 | (-) 84 | -0.009477 |
| 5 4 1 1 | 4 1 3 3 | 16 3 | (+) 88 | -0.005047 |
| 5 4 1 1 | 4 1 3 3 | 16 3 | (-) 88 | -0.005863 |
| 5 4 1 1 | 6 1 3 3 | 18 3 | (+) 90 | 0.005047 |
| 5 4 1 1 | 6 1 3 3 | 18 3 | (-) 90 | 0.005863 |
| 1 4 5 1 | 1 1 1 3 | 23 3 | (-) 95 | -0.004012 |
| 1 4 5 1 | 3 1 1 3 | 25 3 | (-) 97 | 0.004012 |
| 5 3 1 2 | 4 2 3 1 | 16 5 | (-) 160 | -0.012983 |
| 5 3 1 2 | 6 2 3 1 | 18 5 | (-) 162 | 0.012983 |
| 7 3 3 2 | 2 2 1 1 | 22 5 | (+) 166 | 0.009561 |
| 7 3 3 2 | 2 2 1 1 | 22 5 | (-) 166 | 0.011688 |
| 1 3 5 2 | 2 2 1 1 | 24 5 | (+) 168 | -0.009561 |
| 1 3 5 2 | 2 2 1 1 | 24 5 | (-) 168 | -0.011688 |
| 1 3 5 2 | 2 2 2 1 | 29 5 | (-) 173 | 0.012968 |
| 1 3 5 2 | 4 2 2 1 | 31 5 | (-) 175 | -0.012968 |
| 3 3 7 2 | 1 2 1 1 | 35 5 | (+) 179 | -0.007698 |
| 3 3 7 2 | 1 2 1 1 | 35 5 | (-) 179 | -0.008092 |
| 5 2 1 3 | 1 1 1 1 | 1 6 | (+) 181 | 0.007698 |
| 5 2 1 3 | 1 1 1 1 | 1 6 | (-) 181 | 0.008092 |
| 7 2 3 3 | 2 2 1 1 | 22 7 | (-) 238 | 0.008530 |
| 1 2 5 3 | 2 2 1 1 | 24 7 | (-) 240 | -0.006173 |
| 5 8 1 5 | 6 1 2 1 | 12 8 | (+) 264 | 0.003576 |
| 5 8 1 5 | 6 1 2 1 | 12 8 | (-) 264 | 0.006173 |
| 5 8 1 5 | 2 1 3 1 | 14 8 | (-) 266 | -0.008530 |
| 5 7 1 6 | 2 2 2 1 | 8 11 | (-) 368 | 0.006876 |
| 5 7 1 6 | 4 2 2 1 | 10 11 | (-) 370 | -0.006876 |
| 5 6 1 7 | 1 2 1 1 | 1 13 | (-) 433 | -0.005652 |
| 5 6 1 7 | 3 2 1 1 | 3 13 | (+) 435 | 0.004465 |
| 5 6 1 7 | 3 2 1 1 | 3 13 | (-) 435 | 0.004398 |
| 5 6 1 7 | 3 2 2 1 | 9 13 | (+) 441 | -0.003698 |
| 5 6 1 7 | 3 2 2 1 | 9 13 | (-) 441 | -0.004455 |
| 5 6 1 7 | 6 2 2 1 | 12 13 | (-) 444 | 0.003534 |
| 5 6 1 7 | 2 2 3 1 | 14 13 | (-) 446 | 0.008180 |
| 5 6 1 7 | 4 2 3 1 | 16 13 | (+) 448 | -0.005092 |
| 5 6 1 7 | 4 2 3 1 | 16 13 | (-) 448 | -0.014888 |
| 6 6 2 7 | 1 2 1 1 | 19 13 | (-) 451 | 0.004055 |
| 6 6 2 7 | 2 2 1 1 | 20 13 | (-) 452 | -0.008743 |
| 7 6 3 7 | 2 1 1 1 | 22 12 | (-) 418 | -0.003534 |
| 1 6 5 7 | 2 1 1 1 | 24 12 | (-) 420 | 0.014888 |
| 1 6 5 7 | 4 1 1 1 | 26 12 | (-) 422 | -0.008180 |
| 1 6 5 7 | 2 1 2 1 | 29 12 | (-) 425 | -0.004055 |
| 1 6 5 7 | 5 1 2 1 | 32 12 | (+) 428 | 0.010928 |
| 1 6 5 7 | 5 1 2 1 | 32 12 | (-) 428 | 0.008743 |
| 1 6 5 7 | 5 2 1 1 | 27 13 | (+) 459 | -0.004465 |
| 1 6 5 7 | 5 2 1 1 | 27 13 | (-) 459 | -0.004398 |
| 1 6 5 7 | 2 2 2 1 | 29 13 | (+) 461 | 0.004635 |
| 1 6 5 7 | 2 2 2 1 | 29 13 | (-) 461 | 0.005652 |
| 2 6 6 7 | 1 2 1 1 | 33 13 | (-) 465 | 0.004455 |
| 6 4 1 2 | 1 1 2 1 | 3 7 | (+) 609 | -0.005000 |
| 6 4 1 2 | 1 1 2 1 | 3 7 | (-) 609 | 0.004679 |
| 6 4 1 2 | 1 1 3 1 | 5 7 | (+) 611 | 0.013019 |
| 1 4 6 2 | 1 1 1 1 | 18 7 | (-) 624 | 0.009447 |
| 1 4 6 2 | 2 1 1 1 | 19 7 | (-) 625 | -0.004338 |
| 6 1 1 3 | 1 1 3 1 | 5 8 | (+) 634 | -0.010695 |
| 1 1 6 3 | 1 1 1 1 | 18 8 | (-) 647 | -0.004076 |
| 6 7 1 5 | 1 2 2 2 | 3 16 | (-) 816 | 0.003871 |
| 6 7 1 5 | 2 2 3 2 | 6 16 | (-) 819 | -0.005871 |
| 5 7 2 5 | 1 2 1 2 | 7 16 | (-) 820 | -0.004868 |
| 5 7 2 5 | 3 2 1 2 | 9 16 | (+) 822 | 0.005735 |
| 5 7 2 5 | 4 2 1 2 | 10 16 | (-) 823 | -0.004868 |
| 2 7 5 5 | 2 2 2 2 | 17 16 | (-) 830 | -0.004240 |
| 1 7 6 5 | 1 2 1 2 | 18 16 | (-) 831 | 0.009916 |
| 1 7 6 5 | 4 2 1 2 | 21 16 | (-) 834 | 0.004240 |
| 6 5 1 7 | 2 2 3 1 | 6 19 | (-) 888 | -0.004017 |
| 5 5 2 7 | 1 2 1 1 | 7 19 | (-) 889 | -0.003882 |
| 5 5 2 7 | 2 2 1 1 | 8 19 | (-) 890 | -0.003666 |
| 5 5 2 7 | 4 2 1 1 | 10 19 | (-) 892 | -0.003882 |
| 1 5 6 7 | 1 1 1 1 | 18 18 | (+) 877 | -0.008748 |
| 1 5 6 7 | 1 1 1 1 | 18 18 | (-) 877 | 0.009093 |
| 1 5 6 7 | 2 1 1 1 | 19 18 | (-) 878 | -0.003874 |
| 1 5 6 7 | 1 2 1 1 | 18 19 | (+) 900 | -0.011414 |
| 1 5 6 7 | 1 2 1 1 | 18 19 | (-) 900 | 0.009576 |
| 1 5 6 7 | 2 2 1 1 | 19 19 | (+) 901 | 0.004183 |
| 1 5 6 7 | 1 4 1 1 | 18 21 | (-) 946 | -0.003847 |
| 7 1 1 2 | 1 2 2 1 | 3 8 | (+) 1161 | 0.005000 |
| 7 1 1 2 | 1 2 2 1 | 3 8 | (-) 1161 | -0.004679 |
| 7 1 1 2 | 1 2 3 1 | 5 8 | (+) 1163 | -0.013019 |
| 7 1 1 2 | 1 3 3 1 | 5 9 | (+) 1186 | 0.010695 |
| 3 1 5 2 | 2 2 2 1 | 17 8 | (-) 1175 | -0.009447 |
| 3 1 5 2 | 2 3 2 1 | 17 9 | (-) 1198 | 0.004076 |
| 4 1 6 2 | 1 2 1 1 | 18 8 | (-) 1176 | 0.004338 |
| 7 6 1 5 | 1 2 2 2 | 3 16 | (-) 1345 | -0.003871 |
| 7 6 1 5 | 2 2 3 2 | 6 16 | (-) 1348 | 0.005871 |
| 5 6 3 5 | 1 2 1 2 | 8 16 | (+) 1350 | -0.005735 |
| 5 6 3 5 | 2 2 1 2 | 9 16 | (-) 1351 | -0.004868 |
| 5 6 3 5 | 5 2 1 2 | 12 16 | (-) 1354 | 0.004868 |
| 3 6 5 5 | 2 2 2 2 | 17 16 | (-) 1359 | -0.009916 |
| 1 6 7 5 | 2 2 1 2 | 20 16 | (-) 1362 | 0.004240 |
| 1 6 7 5 | 5 2 1 2 | 23 16 | (-) 1365 | 0.004240 |
| 7 5 1 6 | 2 4 3 1 | 6 20 | (-) 1440 | 0.004017 |
| 8 5 2 6 | 1 4 1 1 | 7 20 | (-) 1441 | 0.003666 |
| 5 5 3 6 | 2 4 1 1 | 9 20 | (-) 1443 | -0.003882 |
| 5 5 3 6 | 5 4 1 1 | 12 20 | (-) 1446 | 0.003882 |
| 3 5 5 6 | 2 3 2 1 | 17 19 | (-) 1428 | -0.009093 |
| 3 5 5 6 | 2 4 2 1 | 17 20 | (-) 1451 | -0.009576 |
| 3 5 5 6 | 2 6 2 1 | 17 22 | (-) 1497 | 0.003847 |
| 4 5 6 6 | 1 3 1 1 | 18 19 | (-) 1429 | 0.003874 |
| 4 1 5 1 | 1 5 2 3 | 9 15 | (+) 1717 | 0.003576 |
| 8 5 1 5 | 1 1 2 2 | 2 26 | (-) 1853 | -0.004552 |
| 8 5 1 5 | 1 6 3 2 | 3 31 | (-) 1919 | -0.003534 |
| 6 5 3 5 | 1 1 1 2 | 6 26 | (+) 1857 | -0.005092 |
| 6 5 3 5 | 1 1 1 2 | 6 26 | (-) 1857 | -0.010667 |
| 6 5 3 5 | 2 1 1 2 | 7 26 | (+) 1858 | 0.004635 |
| 6 5 3 5 | 1 2 1 2 | 6 27 | (-) 1870 | 0.004055 |
| 6 5 3 5 | 2 5 1 2 | 7 30 | (+) 1910 | -0.003698 |
| 6 5 3 5 | 2 6 1 2 | 7 31 | (-) 1923 | 0.004552 |
| 4 5 5 5 | 1 1 1 2 | 8 26 | (-) 1859 | -0.003960 |
| 4 5 5 5 | 1 2 2 2 | 9 27 | (-) 1873 | -0.011735 |
| 3 5 6 5 | 2 6 1 1 | 11 25 | (-) 1849 | -0.003534 |
| 3 5 6 5 | 2 2 1 2 | 11 27 | (+) 1875 | 0.010928 |
| 3 5 6 5 | 2 2 1 2 | 11 27 | (-) 1875 | -0.005376 |
| 3 5 6 5 | 2 6 1 2 | 11 31 | (-) 1927 | 0.003960 |
| 2 5 7 5 | 2 6 1 2 | 13 31 | (-) 1929 | 0.010667 |
| 8 6 1 6 | 1 2 1 1 | 1 33 | (-) 1943 | 0.005376 |
| 8 6 1 6 | 1 2 3 1 | 3 33 | (-) 1945 | 0.011735 |
| 3 6 6 6 | 2 1 1 1 | 11 32 | (-) 1940 | 0.004055 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9933
Printed all single excitations greater than 0.199222
Printed all double excitations greater than 0.003526
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 43.8590 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.4911 %
Double Excitation Contribution (+/-): 0.2156 % / 96.2933 %
||T1||/||T2|| : 0.1902
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 | | 0.053743 |
| 3 6 | 1 1 | 10 | | 0.053743 |
| 6 3 | 1 1 | 6 | | 0.118391 |
| 7 2 | 1 1 | 4 | | 0.118391 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 1 1 1 1 | 18 7 | (-) 624 | -0.661038 |
| 3 1 5 2 | 2 2 2 1 | 17 8 | (-) 1175 | -0.661038 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9528
Printed all single excitations greater than 0.037369
Printed all double excitations greater than 0.196478
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 35
Number of t2 amplitudes : 2582
Total number of amplitudes in ccsd : 2617
Iter. 1: Coupled cluster RSTAR energy : -198.8309869310528768
Iter. 1: Coupled cluster CC3 energy : -198.8352148460406283
Iter. 2: Coupled cluster CC3 energy : -198.8351169279766566
Iter. 3: Coupled cluster CC3 energy : -198.8351947644340783
Iter. 4: Coupled cluster CC3 energy : -198.8351932108910489
Iter. 5: Coupled cluster CC3 energy : -198.8351919250682442
Iter. 6: Coupled cluster CC3 energy : -198.8351919948030400
Iter. 7: Coupled cluster CC3 energy : -198.8351919989181624
CC3 energy converged to within 0.10D-07 is -198.835191998918
Final 2-norm of the CC vector function: 1.17806239D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -198.4605857228
Total RSTAR energy: -198.8309869311
Total CC3 energy: -198.8351919989
+--------------------------------------------+
! 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= 1.437502
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.2093537000 32.9081881770
2 1.2202506737 33.2047099139
3 1.4079561325 38.3124352713
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -197.625838298896610
@@ 1 2 -197.614941325242000
@@ 1 3 -197.427235866453628
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 32.9082 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.5936 %
Double Excitation Contribution : 98.4064 %
||T1||/||T2|| : 0.1273
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 | | 0.088364 |
| 7 7 | 1 1 | 34 | | -0.088364 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 17 17 | 783 | 0.634334 |
| 5 5 6 6 | 2 1 1 1 | 18 17 | 800 | -0.259823 |
| 5 5 7 7 | 1 1 1 1 | 18 18 | 1077 | -0.634334 |
| 5 5 7 7 | 2 1 1 1 | 19 18 | 1095 | 0.259823 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9774
Printed all single excitations greater than 0.025248
Printed all double excitations greater than 0.198400
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 33.2047 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 19.1868 %
Double Excitation Contribution : 80.8132 %
||T1||/||T2|| : 0.4873
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 2 | 26 | | 0.415894 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 17 17 | 783 | -0.568262 |
| 5 5 6 6 | 2 1 1 1 | 18 17 | 800 | 0.230711 |
| 5 5 7 7 | 1 1 1 1 | 18 18 | 1077 | -0.568262 |
| 5 5 7 7 | 2 1 1 1 | 19 18 | 1095 | 0.230711 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9619
Printed all single excitations greater than 0.087606
Printed all double excitations greater than 0.179792
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 38.3124 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.2623 %
Double Excitation Contribution : 12.7377 %
||T1||/||T2|| : 2.6174
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 2 | 26 | | 0.911197 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 17 17 | 783 | 0.159289 |
| 5 5 6 6 | 2 1 1 1 | 18 17 | 800 | -0.072273 |
| 5 5 7 7 | 1 1 1 1 | 18 18 | 1077 | 0.159289 |
| 5 5 7 7 | 2 1 1 1 | 19 18 | 1095 | -0.072273 |
| 5 5 1 1 | 1 1 3 3 | 13 13 | 1364 | 0.103380 |
| 5 5 1 1 | 2 1 3 3 | 14 13 | 1377 | -0.089345 |
| 5 5 2 2 | 1 1 1 1 | 7 7 | 1967 | -0.085787 |
| 5 5 3 3 | 1 1 1 1 | 8 8 | 2251 | -0.085787 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9617
Printed all single excitations greater than 0.186829
Printed all double excitations greater than 0.071380
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= 1.407956
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.210146 32.929742
2 1.220908 33.222609
3 1.408030 38.314450
Converged root to diff. -0.000074 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -197.427161812387027
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 32.9297 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.6016 %
Double Excitation Contribution : 98.3984 %
||T1||/||T2|| : 0.1276
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 | | 0.088588 |
| 7 7 | 1 1 | 34 | | -0.088588 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 17 17 | 783 | 0.634207 |
| 5 5 6 6 | 2 1 1 1 | 18 17 | 800 | -0.259919 |
| 5 5 7 7 | 1 1 1 1 | 18 18 | 1077 | -0.634207 |
| 5 5 7 7 | 2 1 1 1 | 19 18 | 1095 | 0.259919 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9774
Printed all single excitations greater than 0.025311
Printed all double excitations greater than 0.198392
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 33.2226 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 19.3002 %
Double Excitation Contribution : 80.6998 %
||T1||/||T2|| : 0.4890
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 2 | 26 | | 0.417153 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 17 17 | 783 | -0.567783 |
| 5 5 6 6 | 2 1 1 1 | 18 17 | 800 | 0.230606 |
| 5 5 7 7 | 1 1 1 1 | 18 18 | 1077 | -0.567783 |
| 5 5 7 7 | 2 1 1 1 | 19 18 | 1095 | 0.230606 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9618
Printed all single excitations greater than 0.087864
Printed all double excitations greater than 0.179666
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 38.3145 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.2271 %
Double Excitation Contribution : 12.7729 %
||T1||/||T2|| : 2.6132
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 2 | 26 | | 0.911024 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 17 17 | 783 | 0.159763 |
| 5 5 6 6 | 2 1 1 1 | 18 17 | 800 | -0.072483 |
| 5 5 7 7 | 1 1 1 1 | 18 18 | 1077 | 0.159763 |
| 5 5 7 7 | 2 1 1 1 | 19 18 | 1095 | -0.072483 |
| 5 5 1 1 | 1 1 3 3 | 13 13 | 1364 | 0.103288 |
| 5 5 1 1 | 2 1 3 3 | 14 13 | 1377 | -0.089287 |
| 5 5 2 2 | 1 1 1 1 | 7 7 | 1967 | -0.085884 |
| 5 5 3 3 | 1 1 1 1 | 8 8 | 2251 | -0.085884 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9617
Printed all single excitations greater than 0.186791
Printed all double excitations greater than 0.071478
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= 1.220908
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.214937 33.060115
2 1.224878 33.330616
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= 1.224878
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.214840 33.057476
2 1.224809 33.328761
Converged root to diff. 0.000068 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -197.610382533754319
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 33.0575 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.6692 %
Double Excitation Contribution : 98.3308 %
||T1||/||T2|| : 0.1303
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 | | 0.090471 |
| 7 7 | 1 1 | 34 | | -0.090471 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 17 17 | 783 | 0.633415 |
| 5 5 6 6 | 2 1 1 1 | 18 17 | 800 | -0.260443 |
| 5 5 7 7 | 1 1 1 1 | 18 18 | 1077 | -0.633415 |
| 5 5 7 7 | 2 1 1 1 | 19 18 | 1095 | 0.260443 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9770
Printed all single excitations greater than 0.025839
Printed all double excitations greater than 0.198324
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 33.3288 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 20.0100 %
Double Excitation Contribution : 79.9900 %
||T1||/||T2|| : 0.5002
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 2 | 26 | | 0.424895 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 17 17 | 783 | -0.564796 |
| 5 5 6 6 | 2 1 1 1 | 18 17 | 800 | 0.229933 |
| 5 5 7 7 | 1 1 1 1 | 18 18 | 1077 | -0.564796 |
| 5 5 7 7 | 2 1 1 1 | 19 18 | 1095 | 0.229933 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9614
Printed all single excitations greater than 0.089465
Printed all double excitations greater than 0.178874
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.214840
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.215085 33.064156
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.215085
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.215080 33.064003
Converged root to diff. 0.000006 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -197.620112215614313
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 33.0640 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.6706 %
Double Excitation Contribution : 98.3294 %
||T1||/||T2|| : 0.1303
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 | | 0.090509 |
| 7 7 | 1 1 | 34 | | -0.090509 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 17 17 | 783 | 0.633385 |
| 5 5 6 6 | 2 1 1 1 | 18 17 | 800 | -0.260466 |
| 5 5 7 7 | 1 1 1 1 | 18 18 | 1077 | -0.633385 |
| 5 5 7 7 | 2 1 1 1 | 19 18 | 1095 | 0.260466 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9769
Printed all single excitations greater than 0.025850
Printed all double excitations greater than 0.198322
--------------------------
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= 1.422797
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.2866195623 35.0106992421
2 1.3822640746 37.6133188126
3 1.4228237141 38.7170027478
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -197.548572436606406
@@ 1 2 -197.452927924352537
@@ 1 3 -197.412368284803080
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 35.0107 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1546 %
Double Excitation Contribution (+/-): 0.1941 % / 0.6513 %
||T1||/||T2|| : 10.8301
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 2 | 26 | | 0.821074 |
| 6 6 | 1 1 | 32 | | 0.340193 |
| 7 7 | 1 1 | 34 | | 0.340193 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 3 2 | 13 7 | (-) 1358 | 0.019463 |
| 5 5 1 1 | 2 1 3 3 | 14 13 | (-) 1377 | -0.021544 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9521
Printed all single excitations greater than 0.199153
Printed all double excitations greater than 0.018389
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 37.6133 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2550 %
Double Excitation Contribution (+/-): 0.1641 % / 0.5810 %
||T1||/||T2|| : 11.5422
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 | | 0.221889 |
| 3 3 | 1 1 | 18 | | 0.221889 |
| 5 5 | 1 2 | 26 | | -0.502992 |
| 6 6 | 1 1 | 32 | | 0.545542 |
| 7 7 | 1 1 | 34 | | 0.545542 |
+-----------------------------------------------------------------------------+
| 2 5 6 1 | 1 1 1 3 | 33 13 | (-) 1814 | 0.018366 |
| 3 5 7 1 | 1 1 1 3 | 35 13 | (-) 1881 | 0.018366 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9733
Printed all single excitations greater than 0.199254
Printed all double excitations greater than 0.017263
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 38.7170 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4429 %
Double Excitation Contribution (+/-): 0.1377 % / 0.4193 %
||T1||/||T2|| : 13.3609
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 | | 0.221148 |
| 3 3 | 1 1 | 18 | | -0.221148 |
| 6 6 | 1 1 | 32 | | 0.669471 |
| 7 7 | 1 1 | 34 | | -0.669471 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 34 32 | (-) 593 | -0.018374 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9973
Printed all single excitations greater than 0.199442
Printed all double excitations greater than 0.014927
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= 1.422824
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.286620 35.010700
2 1.382264 37.613319
3 1.422824 38.717003
Converged root to diff. -0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -197.412368273363626
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 35.0107 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1546 %
Double Excitation Contribution (+/-): 0.1941 % / 0.6513 %
||T1||/||T2|| : 10.8301
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 2 | 26 | | 0.821074 |
| 6 6 | 1 1 | 32 | | 0.340193 |
| 7 7 | 1 1 | 34 | | 0.340193 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 3 2 | 13 7 | (-) 1358 | 0.019463 |
| 5 5 1 1 | 2 1 3 3 | 14 13 | (-) 1377 | -0.021544 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9521
Printed all single excitations greater than 0.199153
Printed all double excitations greater than 0.018389
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 37.6133 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2550 %
Double Excitation Contribution (+/-): 0.1641 % / 0.5810 %
||T1||/||T2|| : 11.5422
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 | | 0.221889 |
| 3 3 | 1 1 | 18 | | 0.221889 |
| 5 5 | 1 2 | 26 | | -0.502992 |
| 6 6 | 1 1 | 32 | | 0.545542 |
| 7 7 | 1 1 | 34 | | 0.545542 |
+-----------------------------------------------------------------------------+
| 2 5 6 1 | 1 1 1 3 | 33 13 | (-) 1814 | 0.018366 |
| 3 5 7 1 | 1 1 1 3 | 35 13 | (-) 1881 | 0.018366 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9733
Printed all single excitations greater than 0.199254
Printed all double excitations greater than 0.017263
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 38.7170 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4429 %
Double Excitation Contribution (+/-): 0.1377 % / 0.4193 %
||T1||/||T2|| : 13.3609
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 | | 0.221148 |
| 3 3 | 1 1 | 18 | | -0.221148 |
| 6 6 | 1 1 | 32 | | 0.669471 |
| 7 7 | 1 1 | 34 | | -0.669471 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 34 32 | (-) 593 | -0.018374 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9973
Printed all single excitations greater than 0.199442
Printed all double excitations greater than 0.014927
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= 1.382264
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.286596 35.010050
2 1.382265 37.613335
Converged root to diff. -0.000001 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -197.452927324389407
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 35.0101 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1546 %
Double Excitation Contribution (+/-): 0.1941 % / 0.6513 %
||T1||/||T2|| : 10.8301
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 2 | 26 | | 0.821098 |
| 6 6 | 1 1 | 32 | | 0.340167 |
| 7 7 | 1 1 | 34 | | 0.340167 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 3 2 | 13 7 | (-) 1358 | 0.019463 |
| 5 5 1 1 | 2 1 3 3 | 14 13 | (-) 1377 | -0.021544 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9521
Printed all single excitations greater than 0.199153
Printed all double excitations greater than 0.018389
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 37.6133 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2554 %
Double Excitation Contribution (+/-): 0.1639 % / 0.5807 %
||T1||/||T2|| : 11.5456
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 | | 0.221866 |
| 3 3 | 1 1 | 18 | | 0.221866 |
| 5 5 | 1 2 | 26 | | -0.503026 |
| 6 6 | 1 1 | 32 | | 0.545539 |
| 7 7 | 1 1 | 34 | | 0.545539 |
+-----------------------------------------------------------------------------+
| 2 5 6 1 | 1 1 1 3 | 33 13 | (-) 1814 | 0.018354 |
| 3 5 7 1 | 1 1 1 3 | 35 13 | (-) 1881 | 0.018354 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9733
Printed all single excitations greater than 0.199254
Printed all double excitations greater than 0.017258
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.286596
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.286600 35.010165
Converged root to diff. -0.000004 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -197.548592068453701
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 35.0102 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1564 %
Double Excitation Contribution (+/-): 0.1936 % / 0.6500 %
||T1||/||T2|| : 10.8415
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 2 | 26 | | 0.821134 |
| 6 6 | 1 1 | 32 | | 0.340170 |
| 7 7 | 1 1 | 34 | | 0.340170 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 3 2 | 13 7 | (-) 1358 | 0.019438 |
| 5 5 1 1 | 2 1 3 3 | 14 13 | (-) 1377 | -0.021520 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9521
Printed all single excitations greater than 0.199155
Printed all double excitations greater than 0.018370
*******************************************************************************
--------------------------
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= 1.727354
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6086221782 16.5614519310
2 1.2624285796 34.3524291162
3 1.7258316744 46.9622687734
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -198.226569820669539
@@ 2 2 -197.572763419352839
@@ 2 3 -197.109360324534379
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.5615 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4352 %
Double Excitation Contribution : 2.5648 %
||T1||/||T2|| : 6.1635
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 | | 0.967340 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 2 3 3 2 | 6 28 | 627 | -0.032934 |
| 2 5 5 1 | 1 4 2 2 | 16 10 | 1327 | -0.044922 |
| 1 5 6 1 | 5 4 1 2 | 22 10 | 1333 | 0.051093 |
| 1 5 6 1 | 2 5 1 2 | 19 11 | 1353 | -0.032560 |
| 1 5 6 1 | 4 5 1 2 | 21 11 | 1355 | -0.032694 |
| 4 5 7 1 | 1 4 1 2 | 23 10 | 1334 | -0.042630 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9723
Printed all single excitations greater than 0.197419
Printed all double excitations greater than 0.032030
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 34.3524 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1324 %
Double Excitation Contribution : 4.8676 %
||T1||/||T2|| : 4.4208
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 | | 0.950532 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 1 1 1 2 | 1 26 | 576 | -0.044362 |
| 1 5 2 5 | 5 1 1 2 | 11 26 | 586 | -0.062891 |
| 5 5 6 5 | 3 6 1 1 | 19 25 | 571 | 0.052736 |
| 5 5 6 5 | 1 1 1 2 | 17 26 | 592 | -0.084664 |
| 5 5 6 5 | 3 1 1 2 | 19 26 | 594 | -0.063279 |
| 6 1 1 5 | 2 1 2 2 | 4 28 | 1729 | 0.061232 |
| 2 1 5 5 | 2 2 2 2 | 17 29 | 1765 | -0.047643 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9641
Printed all single excitations greater than 0.195072
Printed all double excitations greater than 0.044125
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 46.9623 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0755 %
Double Excitation Contribution : 2.9245 %
||T1||/||T2|| : 5.7614
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 | | 0.978747 |
+-----------------------------------------------------------------------------+
| 1 5 6 1 | 2 1 1 2 | 19 7 | 1261 | -0.039307 |
| 1 5 6 1 | 5 4 1 2 | 22 10 | 1333 | 0.048652 |
| 6 1 1 5 | 1 3 1 1 | 1 25 | 1657 | 0.057068 |
| 6 1 1 5 | 2 3 1 1 | 2 25 | 1658 | -0.045739 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9835
Printed all single excitations greater than 0.197054
Printed all double excitations greater than 0.034202
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= 1.725832
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.608622 16.561442
2 1.262428 34.352401
3 1.725832 46.962274
Converged root to diff. -0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -197.109360130010373
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.5614 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4352 %
Double Excitation Contribution : 2.5648 %
||T1||/||T2|| : 6.1635
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 | | 0.967340 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 2 3 3 2 | 6 28 | 627 | -0.032934 |
| 2 5 5 1 | 1 4 2 2 | 16 10 | 1327 | -0.044922 |
| 1 5 6 1 | 5 4 1 2 | 22 10 | 1333 | 0.051093 |
| 1 5 6 1 | 2 5 1 2 | 19 11 | 1353 | -0.032560 |
| 1 5 6 1 | 4 5 1 2 | 21 11 | 1355 | -0.032694 |
| 4 5 7 1 | 1 4 1 2 | 23 10 | 1334 | -0.042630 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9723
Printed all single excitations greater than 0.197419
Printed all double excitations greater than 0.032030
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 34.3524 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1324 %
Double Excitation Contribution : 4.8676 %
||T1||/||T2|| : 4.4208
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 | | 0.950533 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 1 1 1 2 | 1 26 | 576 | -0.044362 |
| 1 5 2 5 | 5 1 1 2 | 11 26 | 586 | -0.062891 |
| 5 5 6 5 | 3 6 1 1 | 19 25 | 571 | 0.052736 |
| 5 5 6 5 | 1 1 1 2 | 17 26 | 592 | -0.084664 |
| 5 5 6 5 | 3 1 1 2 | 19 26 | 594 | -0.063279 |
| 6 1 1 5 | 2 1 2 2 | 4 28 | 1729 | 0.061232 |
| 2 1 5 5 | 2 2 2 2 | 17 29 | 1765 | -0.047643 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9641
Printed all single excitations greater than 0.195072
Printed all double excitations greater than 0.044125
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 46.9623 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0755 %
Double Excitation Contribution : 2.9245 %
||T1||/||T2|| : 5.7614
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 | | 0.978747 |
+-----------------------------------------------------------------------------+
| 1 5 6 1 | 2 1 1 2 | 19 7 | 1261 | -0.039307 |
| 1 5 6 1 | 5 4 1 2 | 22 10 | 1333 | 0.048652 |
| 6 1 1 5 | 1 3 1 1 | 1 25 | 1657 | 0.057068 |
| 6 1 1 5 | 2 3 1 1 | 2 25 | 1658 | -0.045739 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9835
Printed all single excitations greater than 0.197054
Printed all double excitations greater than 0.034202
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= 1.262428
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.608594 16.560672
2 1.262319 34.349448
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= 1.262319
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.608594 16.560672
2 1.262319 34.349446
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -197.572873035997134
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.5607 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4530 %
Double Excitation Contribution : 2.5470 %
||T1||/||T2|| : 6.1856
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 | | 0.967542 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 2 3 3 2 | 6 28 | 627 | -0.032794 |
| 2 5 5 1 | 1 4 2 2 | 16 10 | 1327 | -0.044799 |
| 1 5 6 1 | 5 4 1 2 | 22 10 | 1333 | 0.050768 |
| 1 5 6 1 | 2 5 1 2 | 19 11 | 1353 | -0.032413 |
| 1 5 6 1 | 4 5 1 2 | 21 11 | 1355 | -0.032528 |
| 4 5 7 1 | 1 4 1 2 | 23 10 | 1334 | -0.042449 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9725
Printed all single excitations greater than 0.197437
Printed all double excitations greater than 0.031919
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 34.3494 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2104 %
Double Excitation Contribution : 4.7896 %
||T1||/||T2|| : 4.4585
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 | | 0.951199 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 1 1 1 2 | 1 26 | 576 | -0.044013 |
| 1 5 2 5 | 5 1 1 2 | 11 26 | 586 | -0.061876 |
| 5 5 6 5 | 3 6 1 1 | 19 25 | 571 | 0.052337 |
| 5 5 6 5 | 1 1 1 2 | 17 26 | 592 | -0.083741 |
| 5 5 6 5 | 3 1 1 2 | 19 26 | 594 | -0.062501 |
| 6 1 1 5 | 2 1 2 2 | 4 28 | 1729 | 0.060604 |
| 2 1 5 5 | 2 2 2 2 | 17 29 | 1765 | -0.047154 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9644
Printed all single excitations greater than 0.195152
Printed all double excitations greater than 0.043770
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.608594
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.608593 16.560657
Converged root to diff. 0.000001 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -198.226599042173518
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.5607 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4736 %
Double Excitation Contribution : 2.5264 %
||T1||/||T2|| : 6.2114
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 | | 0.967767 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 2 3 3 2 | 6 28 | 627 | -0.032634 |
| 2 5 5 1 | 1 4 2 2 | 16 10 | 1327 | -0.044657 |
| 1 5 6 1 | 5 4 1 2 | 22 10 | 1333 | 0.050381 |
| 1 5 6 1 | 2 5 1 2 | 19 11 | 1353 | -0.032251 |
| 1 5 6 1 | 4 5 1 2 | 21 11 | 1355 | -0.032341 |
| 4 5 7 1 | 1 4 1 2 | 23 10 | 1334 | -0.042234 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9726
Printed all single excitations greater than 0.197457
Printed all double excitations greater than 0.031789
*******************************************************************************
--------------------------
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= 1.697418
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5375638647 14.6278568604
2 1.2321624952 33.5288470651
3 1.6959819282 46.1500158610
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -198.297628134195122
@@ 2 2 -197.603029503749468
@@ 2 3 -197.139210070734435
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.6279 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2121 %
Double Excitation Contribution (+/-): 0.1758 % / 0.6121 %
||T1||/||T2|| : 11.2216
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 | | 0.970437 |
| 5 6 | 2 1 | 18 | | -0.216922 |
+-----------------------------------------------------------------------------+
| 1 5 6 1 | 5 4 1 2 | 22 10 | (-) 1333 | -0.024430 |
| 1 5 6 1 | 2 5 1 2 | 19 11 | (-) 1353 | 0.027382 |
| 4 5 7 1 | 1 4 1 2 | 23 10 | (-) 1334 | 0.021431 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9953
Printed all single excitations greater than 0.199211
Printed all double excitations greater than 0.017752
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 33.5288 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6050 %
Double Excitation Contribution (+/-): 0.2925 % / 1.1025 %
||T1||/||T2|| : 8.4075
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 | | 0.210670 |
| 5 6 | 2 1 | 18 | | 0.956237 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 1 1 1 2 | 1 26 | (-) 576 | 0.024256 |
| 1 5 2 5 | 5 1 1 2 | 11 26 | (-) 586 | 0.029547 |
| 5 5 6 5 | 3 6 1 1 | 19 25 | (-) 571 | -0.027397 |
| 5 5 6 5 | 1 1 1 2 | 17 26 | (-) 592 | 0.024459 |
| 5 5 6 5 | 3 1 1 2 | 19 26 | (+) 594 | -0.024299 |
| 5 5 6 5 | 3 1 1 2 | 19 26 | (-) 594 | 0.033464 |
| 6 1 1 5 | 2 1 2 2 | 4 28 | (-) 1729 | -0.030016 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9819
Printed all single excitations greater than 0.198600
Printed all double excitations greater than 0.023622
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 46.1500 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1250 %
Double Excitation Contribution (+/-): 0.1736 % / 0.7014 %
||T1||/||T2|| : 10.6435
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 | | 0.965120 |
+-----------------------------------------------------------------------------+
| 1 5 6 1 | 5 4 1 2 | 22 10 | (-) 1333 | 0.030789 |
| 6 1 1 5 | 1 3 1 1 | 1 25 | (-) 1657 | -0.021493 |
| 6 1 1 5 | 2 3 1 1 | 2 25 | (-) 1658 | 0.021436 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9661
Printed all single excitations greater than 0.199123
Printed all double excitations greater than 0.018708
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= 1.695982
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.537563 14.627833
2 1.232160 33.528784
3 1.695982 46.150008
Converged root to diff. 0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -197.139210376778806
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.6278 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2121 %
Double Excitation Contribution (+/-): 0.1758 % / 0.6121 %
||T1||/||T2|| : 11.2216
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 | | 0.970437 |
| 5 6 | 2 1 | 18 | | -0.216920 |
+-----------------------------------------------------------------------------+
| 1 5 6 1 | 5 4 1 2 | 22 10 | (-) 1333 | -0.024430 |
| 1 5 6 1 | 2 5 1 2 | 19 11 | (-) 1353 | 0.027382 |
| 4 5 7 1 | 1 4 1 2 | 23 10 | (-) 1334 | 0.021431 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9953
Printed all single excitations greater than 0.199211
Printed all double excitations greater than 0.017752
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 33.5288 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6050 %
Double Excitation Contribution (+/-): 0.2925 % / 1.1025 %
||T1||/||T2|| : 8.4075
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 | | 0.210666 |
| 5 6 | 2 1 | 18 | | 0.956238 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 1 1 1 2 | 1 26 | (-) 576 | 0.024256 |
| 1 5 2 5 | 5 1 1 2 | 11 26 | (-) 586 | 0.029547 |
| 5 5 6 5 | 3 6 1 1 | 19 25 | (-) 571 | -0.027397 |
| 5 5 6 5 | 1 1 1 2 | 17 26 | (-) 592 | 0.024459 |
| 5 5 6 5 | 3 1 1 2 | 19 26 | (+) 594 | -0.024299 |
| 5 5 6 5 | 3 1 1 2 | 19 26 | (-) 594 | 0.033464 |
| 6 1 1 5 | 2 1 2 2 | 4 28 | (-) 1729 | -0.030016 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9819
Printed all single excitations greater than 0.198600
Printed all double excitations greater than 0.023622
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 46.1500 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1250 %
Double Excitation Contribution (+/-): 0.1736 % / 0.7014 %
||T1||/||T2|| : 10.6435
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 | | 0.965120 |
+-----------------------------------------------------------------------------+
| 1 5 6 1 | 5 4 1 2 | 22 10 | (-) 1333 | 0.030789 |
| 6 1 1 5 | 1 3 1 1 | 1 25 | (-) 1657 | -0.021493 |
| 6 1 1 5 | 2 3 1 1 | 2 25 | (-) 1658 | 0.021436 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9661
Printed all single excitations greater than 0.199123
Printed all double excitations greater than 0.018708
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= 1.232160
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.537532 14.626996
2 1.232026 33.525142
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= 1.232026
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.537532 14.626994
2 1.232026 33.525138
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -197.603165825841160
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.6270 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2179 %
Double Excitation Contribution (+/-): 0.1748 % / 0.6073 %
||T1||/||T2|| : 11.2635
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 | | 0.970597 |
| 5 6 | 2 1 | 18 | | -0.216348 |
+-----------------------------------------------------------------------------+
| 1 5 6 1 | 5 4 1 2 | 22 10 | (-) 1333 | -0.024230 |
| 1 5 6 1 | 2 5 1 2 | 19 11 | (-) 1353 | 0.027250 |
| 4 5 7 1 | 1 4 1 2 | 23 10 | (-) 1334 | 0.021338 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9953
Printed all single excitations greater than 0.199216
Printed all double excitations greater than 0.017687
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 33.5251 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6267 %
Double Excitation Contribution (+/-): 0.2885 % / 1.0848 %
||T1||/||T2|| : 8.4745
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 | | 0.209549 |
| 5 6 | 2 1 | 18 | | 0.956689 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 1 1 1 2 | 1 26 | (-) 576 | 0.024101 |
| 1 5 2 5 | 5 1 1 2 | 11 26 | (-) 586 | 0.028974 |
| 5 5 6 5 | 3 6 1 1 | 19 25 | (-) 571 | -0.027138 |
| 5 5 6 5 | 1 1 1 2 | 17 26 | (-) 592 | 0.024173 |
| 5 5 6 5 | 3 1 1 2 | 19 26 | (+) 594 | -0.023973 |
| 5 5 6 5 | 3 1 1 2 | 19 26 | (-) 594 | 0.033062 |
| 6 1 1 5 | 2 1 2 2 | 4 28 | (-) 1729 | -0.029706 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9821
Printed all single excitations greater than 0.198622
Printed all double excitations greater than 0.023438
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.537532
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.537531 14.626964
Converged root to diff. 0.000001 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -198.297660940090282
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.6270 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2250 %
Double Excitation Contribution (+/-): 0.1736 % / 0.6014 %
||T1||/||T2|| : 11.3153
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 | | 0.970784 |
| 5 6 | 2 1 | 18 | | -0.215689 |
+-----------------------------------------------------------------------------+
| 1 5 6 1 | 5 4 1 2 | 22 10 | (-) 1333 | -0.023973 |
| 1 5 6 1 | 2 5 1 2 | 19 11 | (-) 1353 | 0.027085 |
| 4 5 7 1 | 1 4 1 2 | 23 10 | (-) 1334 | 0.021222 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9953
Printed all single excitations greater than 0.199224
Printed all double excitations greater than 0.017607
*******************************************************************************
--------------------------
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= 1.727354
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6086221782 16.5614519310
2 1.2624285796 34.3524291162
3 1.7258316744 46.9622687734
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -198.226569820669511
@@ 3 2 -197.572763419352839
@@ 3 3 -197.109360324534379
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.5615 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4352 %
Double Excitation Contribution : 2.5648 %
||T1||/||T2|| : 6.1635
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 | | 0.967340 |
+-----------------------------------------------------------------------------+
| 5 5 7 5 | 3 4 1 2 | 20 29 | 664 | -0.032934 |
| 7 5 1 1 | 2 6 3 2 | 6 12 | 1363 | -0.044922 |
| 5 5 3 1 | 5 6 1 2 | 12 12 | 1369 | 0.051093 |
| 5 5 3 1 | 6 6 1 2 | 13 12 | 1370 | -0.042630 |
| 5 5 3 1 | 2 1 1 3 | 9 13 | 1389 | -0.032694 |
| 5 5 3 1 | 4 1 1 3 | 11 13 | 1391 | -0.032560 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9723
Printed all single excitations greater than 0.197419
Printed all double excitations greater than 0.032030
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 34.3524 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1324 %
Double Excitation Contribution : 4.8676 %
||T1||/||T2|| : 4.4208
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 | | 0.950532 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 2 3 3 2 | 6 28 | 627 | -0.063279 |
| 1 5 3 5 | 1 2 1 2 | 8 27 | 606 | 0.052736 |
| 1 5 3 5 | 1 3 1 2 | 8 28 | 629 | -0.084664 |
| 7 5 5 5 | 1 2 2 2 | 15 27 | 613 | -0.044362 |
| 5 5 7 5 | 6 2 1 2 | 23 27 | 621 | -0.062891 |
| 8 1 2 5 | 1 4 1 2 | 7 31 | 1801 | -0.047643 |
| 3 1 5 5 | 2 2 2 2 | 17 29 | 1765 | 0.061232 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9641
Printed all single excitations greater than 0.195072
Printed all double excitations greater than 0.044125
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 46.9623 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0755 %
Double Excitation Contribution : 2.9245 %
||T1||/||T2|| : 5.7614
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 | | 0.978747 |
+-----------------------------------------------------------------------------+
| 5 5 3 1 | 5 6 1 2 | 12 12 | 1369 | 0.048652 |
| 1 5 7 1 | 1 1 1 2 | 19 7 | 1261 | -0.039307 |
| 7 1 1 5 | 1 3 1 1 | 1 25 | 1657 | 0.057068 |
| 7 1 1 5 | 2 3 1 1 | 2 25 | 1658 | -0.045739 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9835
Printed all single excitations greater than 0.197054
Printed all double excitations greater than 0.034202
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= 1.725832
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.608622 16.561442
2 1.262428 34.352401
3 1.725832 46.962274
Converged root to diff. -0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -197.109360130010401
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.5614 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4352 %
Double Excitation Contribution : 2.5648 %
||T1||/||T2|| : 6.1635
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 | | 0.967340 |
+-----------------------------------------------------------------------------+
| 5 5 7 5 | 3 4 1 2 | 20 29 | 664 | -0.032934 |
| 7 5 1 1 | 2 6 3 2 | 6 12 | 1363 | -0.044922 |
| 5 5 3 1 | 5 6 1 2 | 12 12 | 1369 | 0.051093 |
| 5 5 3 1 | 6 6 1 2 | 13 12 | 1370 | -0.042630 |
| 5 5 3 1 | 2 1 1 3 | 9 13 | 1389 | -0.032694 |
| 5 5 3 1 | 4 1 1 3 | 11 13 | 1391 | -0.032560 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9723
Printed all single excitations greater than 0.197419
Printed all double excitations greater than 0.032030
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 34.3524 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1324 %
Double Excitation Contribution : 4.8676 %
||T1||/||T2|| : 4.4208
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 | | 0.950533 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 2 3 3 2 | 6 28 | 627 | -0.063279 |
| 1 5 3 5 | 1 2 1 2 | 8 27 | 606 | 0.052736 |
| 1 5 3 5 | 1 3 1 2 | 8 28 | 629 | -0.084664 |
| 7 5 5 5 | 1 2 2 2 | 15 27 | 613 | -0.044362 |
| 5 5 7 5 | 6 2 1 2 | 23 27 | 621 | -0.062891 |
| 8 1 2 5 | 1 4 1 2 | 7 31 | 1801 | -0.047643 |
| 3 1 5 5 | 2 2 2 2 | 17 29 | 1765 | 0.061232 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9641
Printed all single excitations greater than 0.195072
Printed all double excitations greater than 0.044125
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 46.9623 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0755 %
Double Excitation Contribution : 2.9245 %
||T1||/||T2|| : 5.7614
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 | | 0.978747 |
+-----------------------------------------------------------------------------+
| 5 5 3 1 | 5 6 1 2 | 12 12 | 1369 | 0.048652 |
| 1 5 7 1 | 1 1 1 2 | 19 7 | 1261 | -0.039307 |
| 7 1 1 5 | 1 3 1 1 | 1 25 | 1657 | 0.057068 |
| 7 1 1 5 | 2 3 1 1 | 2 25 | 1658 | -0.045739 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9835
Printed all single excitations greater than 0.197054
Printed all double excitations greater than 0.034202
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= 1.262428
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.608594 16.560672
2 1.262319 34.349448
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= 1.262319
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.608594 16.560672
2 1.262319 34.349446
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -197.572873035997134
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.5607 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4530 %
Double Excitation Contribution : 2.5470 %
||T1||/||T2|| : 6.1856
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 | | 0.967542 |
+-----------------------------------------------------------------------------+
| 5 5 7 5 | 3 4 1 2 | 20 29 | 664 | -0.032794 |
| 7 5 1 1 | 2 6 3 2 | 6 12 | 1363 | -0.044799 |
| 5 5 3 1 | 5 6 1 2 | 12 12 | 1369 | 0.050768 |
| 5 5 3 1 | 6 6 1 2 | 13 12 | 1370 | -0.042449 |
| 5 5 3 1 | 2 1 1 3 | 9 13 | 1389 | -0.032528 |
| 5 5 3 1 | 4 1 1 3 | 11 13 | 1391 | -0.032413 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9725
Printed all single excitations greater than 0.197437
Printed all double excitations greater than 0.031919
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 34.3494 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2104 %
Double Excitation Contribution : 4.7896 %
||T1||/||T2|| : 4.4585
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 | | 0.951199 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 2 3 3 2 | 6 28 | 627 | -0.062501 |
| 1 5 3 5 | 1 2 1 2 | 8 27 | 606 | 0.052337 |
| 1 5 3 5 | 1 3 1 2 | 8 28 | 629 | -0.083741 |
| 7 5 5 5 | 1 2 2 2 | 15 27 | 613 | -0.044013 |
| 5 5 7 5 | 6 2 1 2 | 23 27 | 621 | -0.061876 |
| 8 1 2 5 | 1 4 1 2 | 7 31 | 1801 | -0.047154 |
| 3 1 5 5 | 2 2 2 2 | 17 29 | 1765 | 0.060604 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9644
Printed all single excitations greater than 0.195152
Printed all double excitations greater than 0.043770
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.608594
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.608593 16.560657
Converged root to diff. 0.000001 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -198.226599042173518
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.5607 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4736 %
Double Excitation Contribution : 2.5264 %
||T1||/||T2|| : 6.2114
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 | | 0.967767 |
+-----------------------------------------------------------------------------+
| 5 5 7 5 | 3 4 1 2 | 20 29 | 664 | -0.032634 |
| 7 5 1 1 | 2 6 3 2 | 6 12 | 1363 | -0.044657 |
| 5 5 3 1 | 5 6 1 2 | 12 12 | 1369 | 0.050381 |
| 5 5 3 1 | 6 6 1 2 | 13 12 | 1370 | -0.042234 |
| 5 5 3 1 | 2 1 1 3 | 9 13 | 1389 | -0.032341 |
| 5 5 3 1 | 4 1 1 3 | 11 13 | 1391 | -0.032251 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9726
Printed all single excitations greater than 0.197457
Printed all double excitations greater than 0.031789
*******************************************************************************
--------------------------
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= 1.697418
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5375638647 14.6278568604
2 1.2321624952 33.5288470651
3 1.6959819282 46.1500158610
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -198.297628134195122
@@ 3 2 -197.603029503749468
@@ 3 3 -197.139210070734464
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.6279 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2121 %
Double Excitation Contribution (+/-): 0.1758 % / 0.6121 %
||T1||/||T2|| : 11.2216
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 | | 0.970437 |
| 5 7 | 2 1 | 19 | | -0.216922 |
+-----------------------------------------------------------------------------+
| 5 5 3 1 | 5 6 1 2 | 12 12 | (-) 1369 | -0.024430 |
| 5 5 3 1 | 6 6 1 2 | 13 12 | (-) 1370 | 0.021431 |
| 5 5 3 1 | 4 1 1 3 | 11 13 | (-) 1391 | 0.027382 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9953
Printed all single excitations greater than 0.199211
Printed all double excitations greater than 0.017752
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 33.5288 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6050 %
Double Excitation Contribution (+/-): 0.2925 % / 1.1025 %
||T1||/||T2|| : 8.4075
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 | | 0.210670 |
| 5 7 | 2 1 | 19 | | 0.956237 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 2 3 3 2 | 6 28 | (-) 627 | 0.033464 |
| 1 5 3 5 | 1 2 1 2 | 8 27 | (-) 606 | -0.027397 |
| 1 5 3 5 | 1 3 1 2 | 8 28 | (-) 629 | 0.024459 |
| 7 5 5 5 | 1 2 2 2 | 15 27 | (-) 613 | 0.024256 |
| 5 5 7 5 | 6 2 1 2 | 23 27 | (-) 621 | 0.029547 |
| 7 5 6 6 | 1 5 1 1 | 10 21 | (+) 1075 | 0.024299 |
| 3 1 5 5 | 2 2 2 2 | 17 29 | (-) 1765 | -0.030016 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9819
Printed all single excitations greater than 0.198600
Printed all double excitations greater than 0.023622
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 46.1500 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1250 %
Double Excitation Contribution (+/-): 0.1736 % / 0.7014 %
||T1||/||T2|| : 10.6435
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 | | 0.965120 |
+-----------------------------------------------------------------------------+
| 5 5 3 1 | 5 6 1 2 | 12 12 | (-) 1369 | 0.030789 |
| 7 1 1 5 | 1 3 1 1 | 1 25 | (-) 1657 | -0.021493 |
| 7 1 1 5 | 2 3 1 1 | 2 25 | (-) 1658 | 0.021436 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9661
Printed all single excitations greater than 0.199123
Printed all double excitations greater than 0.018708
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= 1.695982
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.537563 14.627833
2 1.232160 33.528784
3 1.695982 46.150008
Converged root to diff. 0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -197.139210376778834
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.6278 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2121 %
Double Excitation Contribution (+/-): 0.1758 % / 0.6121 %
||T1||/||T2|| : 11.2216
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 | | 0.970437 |
| 5 7 | 2 1 | 19 | | -0.216920 |
+-----------------------------------------------------------------------------+
| 5 5 3 1 | 5 6 1 2 | 12 12 | (-) 1369 | -0.024430 |
| 5 5 3 1 | 6 6 1 2 | 13 12 | (-) 1370 | 0.021431 |
| 5 5 3 1 | 4 1 1 3 | 11 13 | (-) 1391 | 0.027382 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9953
Printed all single excitations greater than 0.199211
Printed all double excitations greater than 0.017752
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 33.5288 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6050 %
Double Excitation Contribution (+/-): 0.2925 % / 1.1025 %
||T1||/||T2|| : 8.4075
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 | | 0.210666 |
| 5 7 | 2 1 | 19 | | 0.956238 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 2 3 3 2 | 6 28 | (-) 627 | 0.033464 |
| 1 5 3 5 | 1 2 1 2 | 8 27 | (-) 606 | -0.027397 |
| 1 5 3 5 | 1 3 1 2 | 8 28 | (-) 629 | 0.024459 |
| 7 5 5 5 | 1 2 2 2 | 15 27 | (-) 613 | 0.024256 |
| 5 5 7 5 | 6 2 1 2 | 23 27 | (-) 621 | 0.029547 |
| 7 5 6 6 | 1 5 1 1 | 10 21 | (+) 1075 | 0.024299 |
| 3 1 5 5 | 2 2 2 2 | 17 29 | (-) 1765 | -0.030016 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9819
Printed all single excitations greater than 0.198600
Printed all double excitations greater than 0.023622
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 46.1500 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1250 %
Double Excitation Contribution (+/-): 0.1736 % / 0.7014 %
||T1||/||T2|| : 10.6435
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 | | 0.965120 |
+-----------------------------------------------------------------------------+
| 5 5 3 1 | 5 6 1 2 | 12 12 | (-) 1369 | 0.030789 |
| 7 1 1 5 | 1 3 1 1 | 1 25 | (-) 1657 | -0.021493 |
| 7 1 1 5 | 2 3 1 1 | 2 25 | (-) 1658 | 0.021436 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9661
Printed all single excitations greater than 0.199123
Printed all double excitations greater than 0.018708
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= 1.232160
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.537532 14.626996
2 1.232026 33.525142
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= 1.232026
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.537532 14.626994
2 1.232026 33.525138
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -197.603165825841160
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.6270 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2179 %
Double Excitation Contribution (+/-): 0.1748 % / 0.6073 %
||T1||/||T2|| : 11.2635
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 | | 0.970597 |
| 5 7 | 2 1 | 19 | | -0.216348 |
+-----------------------------------------------------------------------------+
| 5 5 3 1 | 5 6 1 2 | 12 12 | (-) 1369 | -0.024230 |
| 5 5 3 1 | 6 6 1 2 | 13 12 | (-) 1370 | 0.021338 |
| 5 5 3 1 | 4 1 1 3 | 11 13 | (-) 1391 | 0.027250 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9953
Printed all single excitations greater than 0.199216
Printed all double excitations greater than 0.017687
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 33.5251 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6267 %
Double Excitation Contribution (+/-): 0.2885 % / 1.0848 %
||T1||/||T2|| : 8.4745
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 | | 0.209549 |
| 5 7 | 2 1 | 19 | | 0.956689 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 2 3 3 2 | 6 28 | (-) 627 | 0.033062 |
| 1 5 3 5 | 1 2 1 2 | 8 27 | (-) 606 | -0.027138 |
| 1 5 3 5 | 1 3 1 2 | 8 28 | (-) 629 | 0.024173 |
| 7 5 5 5 | 1 2 2 2 | 15 27 | (-) 613 | 0.024101 |
| 5 5 7 5 | 6 2 1 2 | 23 27 | (-) 621 | 0.028974 |
| 7 5 6 6 | 1 5 1 1 | 10 21 | (+) 1075 | 0.023973 |
| 3 1 5 5 | 2 2 2 2 | 17 29 | (-) 1765 | -0.029706 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9821
Printed all single excitations greater than 0.198622
Printed all double excitations greater than 0.023438
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.537532
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.537531 14.626964
Converged root to diff. 0.000001 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -198.297660940090282
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.6270 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2250 %
Double Excitation Contribution (+/-): 0.1736 % / 0.6014 %
||T1||/||T2|| : 11.3153
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 | | 0.970784 |
| 5 7 | 2 1 | 19 | | -0.215689 |
+-----------------------------------------------------------------------------+
| 5 5 3 1 | 5 6 1 2 | 12 12 | (-) 1369 | -0.023973 |
| 5 5 3 1 | 6 6 1 2 | 13 12 | (-) 1370 | 0.021222 |
| 5 5 3 1 | 4 1 1 3 | 11 13 | (-) 1391 | 0.027085 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9953
Printed all single excitations greater than 0.199224
Printed all double excitations greater than 0.017607
*******************************************************************************
--------------------------
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= 1.484293
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.2080762496 32.8734269829
2 1.4685740066 39.9619315331
3 1.4821873876 40.3323704765
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -197.627115749313361
@@ 4 2 -197.366617992365804
@@ 4 3 -197.353004611268375
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 32.8734 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.8605 %
Double Excitation Contribution : 99.1395 %
||T1||/||T2|| : 0.0932
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 | | -0.064924 |
| 7 6 | 1 1 | 10 | | -0.064924 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 17 18 | 408 | -0.937484 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9420
Printed all single excitations greater than 0.018552
Printed all double excitations greater than 0.199138
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 39.9619 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9506 %
Double Excitation Contribution : 2.0494 %
||T1||/||T2|| : 6.9133
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 | | -0.680442 |
| 7 6 | 1 1 | 10 | | 0.680442 |
+-----------------------------------------------------------------------------+
| 7 2 5 1 | 1 2 2 3 | 15 6 | 130 | -0.011610 |
| 5 2 7 1 | 2 2 1 3 | 19 6 | 134 | 0.005860 |
| 7 1 5 2 | 1 1 2 1 | 15 7 | 153 | -0.010056 |
| 7 1 5 2 | 1 4 2 1 | 15 10 | 222 | -0.010056 |
| 8 1 6 2 | 1 1 1 1 | 17 7 | 155 | -0.005818 |
| 8 1 6 2 | 1 4 1 1 | 17 10 | 224 | -0.005818 |
| 5 1 7 2 | 2 1 1 1 | 19 7 | 157 | 0.006447 |
| 5 1 7 2 | 2 4 1 1 | 19 10 | 226 | 0.006447 |
| 3 6 1 5 | 2 1 3 2 | 6 15 | 328 | 0.011610 |
| 1 6 3 5 | 2 1 1 2 | 9 15 | 331 | -0.010056 |
| 1 6 3 5 | 5 1 1 2 | 12 15 | 334 | 0.010056 |
| 8 6 6 5 | 1 1 1 2 | 17 15 | 339 | -0.013340 |
| 5 6 7 5 | 3 1 1 2 | 20 15 | 342 | 0.011856 |
| 5 6 7 5 | 6 1 1 2 | 23 15 | 345 | 0.011856 |
| 3 5 1 6 | 2 4 3 1 | 6 20 | 443 | -0.005860 |
| 1 5 3 6 | 2 2 1 1 | 9 18 | 400 | -0.005818 |
| 1 5 3 6 | 5 2 1 1 | 12 18 | 403 | 0.005818 |
| 1 5 3 6 | 2 4 1 1 | 9 20 | 446 | 0.006447 |
| 1 5 3 6 | 5 4 1 1 | 12 20 | 449 | -0.006447 |
| 7 5 5 6 | 1 1 2 1 | 15 17 | 383 | -0.011856 |
| 7 5 5 6 | 1 2 2 1 | 15 18 | 406 | 0.013340 |
| 7 5 5 6 | 1 5 2 1 | 15 21 | 475 | 0.011856 |
| 8 5 6 6 | 1 1 1 1 | 17 17 | 385 | -0.007834 |
| 8 5 6 6 | 1 4 1 1 | 17 20 | 454 | 0.006387 |
| 8 5 6 6 | 1 5 1 1 | 17 21 | 477 | 0.007834 |
| 5 5 7 6 | 2 1 1 1 | 19 17 | 387 | 0.007476 |
| 5 5 7 6 | 2 2 1 1 | 19 18 | 410 | -0.006387 |
| 5 5 7 6 | 3 2 1 1 | 20 18 | 411 | 0.007834 |
| 5 5 7 6 | 6 2 1 1 | 23 18 | 414 | 0.007834 |
| 5 5 7 6 | 3 4 1 1 | 20 20 | 457 | -0.007476 |
| 5 5 7 6 | 6 4 1 1 | 23 20 | 460 | -0.007476 |
| 5 5 7 6 | 2 5 1 1 | 19 21 | 479 | -0.007476 |
| 4 1 1 1 | 1 1 2 2 | 2 6 | 596 | -0.006463 |
| 3 1 2 1 | 1 1 1 2 | 4 6 | 598 | 0.006463 |
| 8 1 5 1 | 1 1 2 3 | 9 11 | 668 | -0.006686 |
| 6 2 7 2 | 1 1 1 1 | 12 16 | 736 | 0.006686 |
| 4 5 1 5 | 1 6 2 1 | 2 25 | 843 | 0.007860 |
| 4 5 1 5 | 1 1 1 2 | 1 26 | 855 | 0.011245 |
| 4 5 1 5 | 1 1 2 2 | 2 26 | 856 | -0.011008 |
| 4 5 1 5 | 1 2 3 2 | 3 27 | 870 | -0.013517 |
| 4 5 1 5 | 1 6 2 2 | 2 31 | 921 | 0.006083 |
| 4 5 1 5 | 1 6 3 2 | 3 31 | 922 | -0.006463 |
| 3 5 2 5 | 1 2 1 2 | 4 27 | 871 | -0.006635 |
| 3 5 2 5 | 2 2 1 2 | 5 27 | 872 | 0.006646 |
| 2 5 3 5 | 1 1 1 2 | 6 26 | 860 | -0.019229 |
| 2 5 3 5 | 1 2 1 2 | 6 27 | 873 | 0.007860 |
| 2 5 3 5 | 1 6 1 2 | 6 31 | 925 | -0.011245 |
| 2 5 3 5 | 2 6 1 2 | 7 31 | 926 | 0.011008 |
| 8 5 5 5 | 1 1 1 2 | 8 26 | 862 | -0.014432 |
| 8 5 5 5 | 1 2 2 2 | 9 27 | 876 | -0.023183 |
| 7 5 6 5 | 1 6 1 1 | 10 25 | 851 | -0.006083 |
| 7 5 6 5 | 2 6 1 1 | 11 25 | 852 | -0.006463 |
| 7 5 6 5 | 2 2 1 2 | 11 27 | 878 | -0.023183 |
| 7 5 6 5 | 2 6 1 2 | 11 31 | 930 | 0.014432 |
| 6 5 7 5 | 2 5 1 1 | 13 24 | 841 | -0.007860 |
| 6 5 7 5 | 2 6 1 2 | 13 31 | 932 | 0.019229 |
| 4 6 1 6 | 1 2 1 1 | 1 33 | 946 | 0.023183 |
| 4 6 1 6 | 1 2 3 1 | 3 33 | 948 | 0.023183 |
| 8 6 5 6 | 1 1 1 1 | 8 32 | 940 | 0.013517 |
| 8 6 5 6 | 1 1 2 1 | 9 32 | 941 | 0.006635 |
| 7 6 6 6 | 1 1 1 1 | 10 32 | 942 | -0.006646 |
| 7 6 6 6 | 2 1 1 1 | 11 32 | 943 | 0.007860 |
| 8 6 2 1 | 1 1 1 2 | 7 3 | 1037 | -0.008176 |
| 3 6 5 1 | 2 1 2 3 | 17 5 | 1093 | 0.006998 |
| 1 6 7 1 | 2 1 1 2 | 20 3 | 1050 | -0.007829 |
| 1 6 7 1 | 5 1 1 2 | 23 3 | 1053 | 0.007829 |
| 1 6 7 1 | 1 1 1 3 | 19 5 | 1095 | -0.006602 |
| 1 6 7 1 | 2 1 1 3 | 20 5 | 1096 | -0.005980 |
| 1 6 7 1 | 5 1 1 3 | 23 5 | 1099 | 0.005980 |
| 7 5 1 2 | 1 2 2 1 | 3 8 | 1148 | 0.008176 |
| 1 5 7 2 | 1 2 1 1 | 19 8 | 1164 | 0.005993 |
| 7 2 1 5 | 1 2 3 2 | 5 17 | 1357 | -0.006998 |
| 7 1 1 6 | 1 1 2 1 | 3 18 | 1378 | -0.007829 |
| 7 1 1 6 | 1 1 3 1 | 5 18 | 1380 | -0.005980 |
| 7 1 1 6 | 1 3 3 1 | 5 20 | 1426 | 0.006602 |
| 7 1 1 6 | 1 4 2 1 | 3 21 | 1447 | -0.007829 |
| 7 1 1 6 | 1 4 3 1 | 5 21 | 1449 | -0.005980 |
| 8 1 2 6 | 1 3 1 1 | 7 20 | 1428 | -0.005993 |
| 1 1 7 6 | 1 1 1 1 | 19 18 | 1394 | -0.007481 |
| 1 1 7 6 | 2 3 1 1 | 20 20 | 1441 | -0.007481 |
| 1 1 7 6 | 5 3 1 1 | 23 20 | 1444 | 0.007481 |
| 1 1 7 6 | 1 4 1 1 | 19 21 | 1463 | -0.007481 |
| 8 5 1 1 | 1 6 1 2 | 1 12 | 1657 | 0.008208 |
| 8 5 1 1 | 1 5 1 3 | 1 17 | 1722 | 0.012125 |
| 7 5 2 1 | 1 4 1 2 | 4 10 | 1634 | 0.024394 |
| 7 5 2 1 | 2 4 1 2 | 5 10 | 1635 | -0.023803 |
| 7 5 2 1 | 2 3 1 3 | 5 15 | 1700 | 0.016836 |
| 7 5 2 1 | 1 4 1 3 | 4 16 | 1712 | 0.013413 |
| 7 5 2 1 | 2 5 1 3 | 5 17 | 1726 | 0.019667 |
| 6 5 3 1 | 2 5 1 2 | 7 11 | 1650 | -0.012125 |
| 6 5 3 1 | 1 3 1 3 | 6 15 | 1701 | -0.007234 |
| 6 5 3 1 | 2 3 1 3 | 7 15 | 1702 | -0.005962 |
| 6 5 3 1 | 1 4 1 3 | 6 16 | 1714 | 0.013413 |
| 6 5 3 1 | 1 5 1 3 | 6 17 | 1727 | -0.008208 |
| 6 5 3 1 | 2 5 1 3 | 7 17 | 1728 | 0.024595 |
| 4 5 5 1 | 1 5 1 3 | 8 17 | 1729 | -0.009997 |
| 3 5 6 1 | 2 3 1 2 | 11 9 | 1628 | -0.016836 |
| 3 5 6 1 | 1 4 1 2 | 10 10 | 1640 | -0.013413 |
| 3 5 6 1 | 2 5 1 2 | 11 11 | 1654 | -0.024595 |
| 3 5 6 1 | 2 3 1 3 | 11 15 | 1706 | -0.024394 |
| 2 5 7 1 | 1 3 1 2 | 12 9 | 1629 | 0.007234 |
| 2 5 7 1 | 2 3 1 2 | 13 9 | 1630 | 0.005962 |
| 2 5 7 1 | 1 4 1 2 | 12 10 | 1642 | -0.013413 |
| 2 5 7 1 | 1 5 1 2 | 12 11 | 1655 | 0.009997 |
| 2 5 7 1 | 2 5 1 2 | 13 11 | 1656 | -0.019667 |
| 2 5 7 1 | 1 3 1 3 | 12 15 | 1707 | 0.023803 |
| 7 1 2 5 | 2 5 1 1 | 5 27 | 1856 | 0.006293 |
| 6 1 3 5 | 1 4 1 1 | 6 26 | 1844 | 0.010279 |
| 6 1 3 5 | 1 1 1 2 | 6 28 | 1870 | 0.010436 |
| 6 1 3 5 | 1 5 1 2 | 6 32 | 1922 | 0.027916 |
| 6 1 3 5 | 2 5 1 2 | 7 32 | 1923 | -0.015825 |
| 4 1 5 5 | 1 1 1 2 | 8 28 | 1872 | 0.010436 |
| 4 1 5 5 | 1 1 2 2 | 9 28 | 1873 | -0.007298 |
| 2 1 7 5 | 1 4 1 1 | 12 26 | 1850 | -0.027916 |
| 2 1 7 5 | 2 4 1 1 | 13 26 | 1851 | 0.015825 |
| 2 1 7 5 | 2 4 1 2 | 13 31 | 1916 | -0.010279 |
| 8 2 1 6 | 1 1 1 1 | 1 33 | 1930 | -0.006293 |
| 8 2 1 6 | 1 2 1 1 | 1 34 | 1943 | 0.007298 |
| 8 2 1 6 | 1 2 2 1 | 2 34 | 1944 | -0.010436 |
| 2 2 7 6 | 2 1 1 1 | 13 33 | 1942 | -0.010436 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9715
Printed all single excitations greater than 0.197940
Printed all double excitations greater than 0.005726
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 40.3324 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7078 %
Double Excitation Contribution : 3.2922 %
||T1||/||T2|| : 5.4198
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 | | 0.681050 |
| 7 6 | 1 1 | 10 | | 0.681050 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 17 18 | 408 | -0.094510 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9678
Printed all single excitations greater than 0.196680
Printed all double excitations greater than 0.036289
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= 1.482187
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.208134 32.875009
2 1.468573 39.961910
3 1.482187 40.332367
Converged root to diff. 0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -197.353004747702215
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 32.8750 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.8609 %
Double Excitation Contribution : 99.1391 %
||T1||/||T2|| : 0.0932
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 | | -0.064940 |
| 7 6 | 1 1 | 10 | | -0.064940 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 17 18 | 408 | -0.937482 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9420
Printed all single excitations greater than 0.018557
Printed all double excitations greater than 0.199137
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 39.9619 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9506 %
Double Excitation Contribution : 2.0494 %
||T1||/||T2|| : 6.9133
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 | | -0.680442 |
| 7 6 | 1 1 | 10 | | 0.680442 |
+-----------------------------------------------------------------------------+
| 7 2 5 1 | 1 2 2 3 | 15 6 | 130 | -0.011610 |
| 5 2 7 1 | 2 2 1 3 | 19 6 | 134 | 0.005860 |
| 7 1 5 2 | 1 1 2 1 | 15 7 | 153 | -0.010056 |
| 7 1 5 2 | 1 4 2 1 | 15 10 | 222 | -0.010056 |
| 8 1 6 2 | 1 1 1 1 | 17 7 | 155 | -0.005818 |
| 8 1 6 2 | 1 4 1 1 | 17 10 | 224 | -0.005818 |
| 5 1 7 2 | 2 1 1 1 | 19 7 | 157 | 0.006447 |
| 5 1 7 2 | 2 4 1 1 | 19 10 | 226 | 0.006447 |
| 3 6 1 5 | 2 1 3 2 | 6 15 | 328 | 0.011610 |
| 1 6 3 5 | 2 1 1 2 | 9 15 | 331 | -0.010056 |
| 1 6 3 5 | 5 1 1 2 | 12 15 | 334 | 0.010056 |
| 8 6 6 5 | 1 1 1 2 | 17 15 | 339 | -0.013340 |
| 5 6 7 5 | 3 1 1 2 | 20 15 | 342 | 0.011856 |
| 5 6 7 5 | 6 1 1 2 | 23 15 | 345 | 0.011856 |
| 3 5 1 6 | 2 4 3 1 | 6 20 | 443 | -0.005860 |
| 1 5 3 6 | 2 2 1 1 | 9 18 | 400 | -0.005818 |
| 1 5 3 6 | 5 2 1 1 | 12 18 | 403 | 0.005818 |
| 1 5 3 6 | 2 4 1 1 | 9 20 | 446 | 0.006447 |
| 1 5 3 6 | 5 4 1 1 | 12 20 | 449 | -0.006447 |
| 7 5 5 6 | 1 1 2 1 | 15 17 | 383 | -0.011856 |
| 7 5 5 6 | 1 2 2 1 | 15 18 | 406 | 0.013340 |
| 7 5 5 6 | 1 5 2 1 | 15 21 | 475 | 0.011856 |
| 8 5 6 6 | 1 1 1 1 | 17 17 | 385 | -0.007834 |
| 8 5 6 6 | 1 4 1 1 | 17 20 | 454 | 0.006387 |
| 8 5 6 6 | 1 5 1 1 | 17 21 | 477 | 0.007834 |
| 5 5 7 6 | 2 1 1 1 | 19 17 | 387 | 0.007476 |
| 5 5 7 6 | 2 2 1 1 | 19 18 | 410 | -0.006387 |
| 5 5 7 6 | 3 2 1 1 | 20 18 | 411 | 0.007834 |
| 5 5 7 6 | 6 2 1 1 | 23 18 | 414 | 0.007834 |
| 5 5 7 6 | 3 4 1 1 | 20 20 | 457 | -0.007476 |
| 5 5 7 6 | 6 4 1 1 | 23 20 | 460 | -0.007476 |
| 5 5 7 6 | 2 5 1 1 | 19 21 | 479 | -0.007476 |
| 4 1 1 1 | 1 1 2 2 | 2 6 | 596 | -0.006463 |
| 3 1 2 1 | 1 1 1 2 | 4 6 | 598 | 0.006463 |
| 8 1 5 1 | 1 1 2 3 | 9 11 | 668 | -0.006686 |
| 6 2 7 2 | 1 1 1 1 | 12 16 | 736 | 0.006686 |
| 4 5 1 5 | 1 6 2 1 | 2 25 | 843 | 0.007860 |
| 4 5 1 5 | 1 1 1 2 | 1 26 | 855 | 0.011245 |
| 4 5 1 5 | 1 1 2 2 | 2 26 | 856 | -0.011008 |
| 4 5 1 5 | 1 2 3 2 | 3 27 | 870 | -0.013517 |
| 4 5 1 5 | 1 6 2 2 | 2 31 | 921 | 0.006083 |
| 4 5 1 5 | 1 6 3 2 | 3 31 | 922 | -0.006463 |
| 3 5 2 5 | 1 2 1 2 | 4 27 | 871 | -0.006635 |
| 3 5 2 5 | 2 2 1 2 | 5 27 | 872 | 0.006646 |
| 2 5 3 5 | 1 1 1 2 | 6 26 | 860 | -0.019229 |
| 2 5 3 5 | 1 2 1 2 | 6 27 | 873 | 0.007860 |
| 2 5 3 5 | 1 6 1 2 | 6 31 | 925 | -0.011245 |
| 2 5 3 5 | 2 6 1 2 | 7 31 | 926 | 0.011008 |
| 8 5 5 5 | 1 1 1 2 | 8 26 | 862 | -0.014432 |
| 8 5 5 5 | 1 2 2 2 | 9 27 | 876 | -0.023183 |
| 7 5 6 5 | 1 6 1 1 | 10 25 | 851 | -0.006083 |
| 7 5 6 5 | 2 6 1 1 | 11 25 | 852 | -0.006463 |
| 7 5 6 5 | 2 2 1 2 | 11 27 | 878 | -0.023183 |
| 7 5 6 5 | 2 6 1 2 | 11 31 | 930 | 0.014432 |
| 6 5 7 5 | 2 5 1 1 | 13 24 | 841 | -0.007860 |
| 6 5 7 5 | 2 6 1 2 | 13 31 | 932 | 0.019229 |
| 4 6 1 6 | 1 2 1 1 | 1 33 | 946 | 0.023183 |
| 4 6 1 6 | 1 2 3 1 | 3 33 | 948 | 0.023183 |
| 8 6 5 6 | 1 1 1 1 | 8 32 | 940 | 0.013517 |
| 8 6 5 6 | 1 1 2 1 | 9 32 | 941 | 0.006635 |
| 7 6 6 6 | 1 1 1 1 | 10 32 | 942 | -0.006646 |
| 7 6 6 6 | 2 1 1 1 | 11 32 | 943 | 0.007860 |
| 8 6 2 1 | 1 1 1 2 | 7 3 | 1037 | -0.008176 |
| 3 6 5 1 | 2 1 2 3 | 17 5 | 1093 | 0.006998 |
| 1 6 7 1 | 2 1 1 2 | 20 3 | 1050 | -0.007829 |
| 1 6 7 1 | 5 1 1 2 | 23 3 | 1053 | 0.007829 |
| 1 6 7 1 | 1 1 1 3 | 19 5 | 1095 | -0.006602 |
| 1 6 7 1 | 2 1 1 3 | 20 5 | 1096 | -0.005980 |
| 1 6 7 1 | 5 1 1 3 | 23 5 | 1099 | 0.005980 |
| 7 5 1 2 | 1 2 2 1 | 3 8 | 1148 | 0.008176 |
| 1 5 7 2 | 1 2 1 1 | 19 8 | 1164 | 0.005993 |
| 7 2 1 5 | 1 2 3 2 | 5 17 | 1357 | -0.006998 |
| 7 1 1 6 | 1 1 2 1 | 3 18 | 1378 | -0.007829 |
| 7 1 1 6 | 1 1 3 1 | 5 18 | 1380 | -0.005980 |
| 7 1 1 6 | 1 3 3 1 | 5 20 | 1426 | 0.006602 |
| 7 1 1 6 | 1 4 2 1 | 3 21 | 1447 | -0.007829 |
| 7 1 1 6 | 1 4 3 1 | 5 21 | 1449 | -0.005980 |
| 8 1 2 6 | 1 3 1 1 | 7 20 | 1428 | -0.005993 |
| 1 1 7 6 | 1 1 1 1 | 19 18 | 1394 | -0.007481 |
| 1 1 7 6 | 2 3 1 1 | 20 20 | 1441 | -0.007481 |
| 1 1 7 6 | 5 3 1 1 | 23 20 | 1444 | 0.007481 |
| 1 1 7 6 | 1 4 1 1 | 19 21 | 1463 | -0.007481 |
| 8 5 1 1 | 1 6 1 2 | 1 12 | 1657 | 0.008208 |
| 8 5 1 1 | 1 5 1 3 | 1 17 | 1722 | 0.012125 |
| 7 5 2 1 | 1 4 1 2 | 4 10 | 1634 | 0.024394 |
| 7 5 2 1 | 2 4 1 2 | 5 10 | 1635 | -0.023803 |
| 7 5 2 1 | 2 3 1 3 | 5 15 | 1700 | 0.016836 |
| 7 5 2 1 | 1 4 1 3 | 4 16 | 1712 | 0.013413 |
| 7 5 2 1 | 2 5 1 3 | 5 17 | 1726 | 0.019667 |
| 6 5 3 1 | 2 5 1 2 | 7 11 | 1650 | -0.012125 |
| 6 5 3 1 | 1 3 1 3 | 6 15 | 1701 | -0.007234 |
| 6 5 3 1 | 2 3 1 3 | 7 15 | 1702 | -0.005962 |
| 6 5 3 1 | 1 4 1 3 | 6 16 | 1714 | 0.013413 |
| 6 5 3 1 | 1 5 1 3 | 6 17 | 1727 | -0.008208 |
| 6 5 3 1 | 2 5 1 3 | 7 17 | 1728 | 0.024595 |
| 4 5 5 1 | 1 5 1 3 | 8 17 | 1729 | -0.009997 |
| 3 5 6 1 | 2 3 1 2 | 11 9 | 1628 | -0.016836 |
| 3 5 6 1 | 1 4 1 2 | 10 10 | 1640 | -0.013413 |
| 3 5 6 1 | 2 5 1 2 | 11 11 | 1654 | -0.024595 |
| 3 5 6 1 | 2 3 1 3 | 11 15 | 1706 | -0.024394 |
| 2 5 7 1 | 1 3 1 2 | 12 9 | 1629 | 0.007234 |
| 2 5 7 1 | 2 3 1 2 | 13 9 | 1630 | 0.005962 |
| 2 5 7 1 | 1 4 1 2 | 12 10 | 1642 | -0.013413 |
| 2 5 7 1 | 1 5 1 2 | 12 11 | 1655 | 0.009997 |
| 2 5 7 1 | 2 5 1 2 | 13 11 | 1656 | -0.019667 |
| 2 5 7 1 | 1 3 1 3 | 12 15 | 1707 | 0.023803 |
| 7 1 2 5 | 2 5 1 1 | 5 27 | 1856 | 0.006293 |
| 6 1 3 5 | 1 4 1 1 | 6 26 | 1844 | 0.010279 |
| 6 1 3 5 | 1 1 1 2 | 6 28 | 1870 | 0.010436 |
| 6 1 3 5 | 1 5 1 2 | 6 32 | 1922 | 0.027916 |
| 6 1 3 5 | 2 5 1 2 | 7 32 | 1923 | -0.015825 |
| 4 1 5 5 | 1 1 1 2 | 8 28 | 1872 | 0.010436 |
| 4 1 5 5 | 1 1 2 2 | 9 28 | 1873 | -0.007298 |
| 2 1 7 5 | 1 4 1 1 | 12 26 | 1850 | -0.027916 |
| 2 1 7 5 | 2 4 1 1 | 13 26 | 1851 | 0.015825 |
| 2 1 7 5 | 2 4 1 2 | 13 31 | 1916 | -0.010279 |
| 8 2 1 6 | 1 1 1 1 | 1 33 | 1930 | -0.006293 |
| 8 2 1 6 | 1 2 1 1 | 1 34 | 1943 | 0.007298 |
| 8 2 1 6 | 1 2 2 1 | 2 34 | 1944 | -0.010436 |
| 2 2 7 6 | 2 1 1 1 | 13 33 | 1942 | -0.010436 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9715
Printed all single excitations greater than 0.197940
Printed all double excitations greater than 0.005726
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 40.3324 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7074 %
Double Excitation Contribution : 3.2926 %
||T1||/||T2|| : 5.4195
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 | | 0.681049 |
| 7 6 | 1 1 | 10 | | 0.681049 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 17 18 | 408 | -0.094528 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9678
Printed all single excitations greater than 0.196680
Printed all double excitations greater than 0.036291
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= 1.468573
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.208508 32.885188
2 1.468568 39.961772
Converged root to diff. 0.000005 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -197.366623868991098
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 32.8852 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.8625 %
Double Excitation Contribution : 99.1375 %
||T1||/||T2|| : 0.0933
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 | | -0.065000 |
| 7 6 | 1 1 | 10 | | -0.065000 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 17 18 | 408 | -0.937416 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9419
Printed all single excitations greater than 0.018574
Printed all double excitations greater than 0.199136
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 39.9618 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9506 %
Double Excitation Contribution : 2.0494 %
||T1||/||T2|| : 6.9133
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 | | -0.680442 |
| 7 6 | 1 1 | 10 | | 0.680442 |
+-----------------------------------------------------------------------------+
| 7 2 5 1 | 1 2 2 3 | 15 6 | 130 | -0.011610 |
| 5 2 7 1 | 2 2 1 3 | 19 6 | 134 | 0.005860 |
| 7 1 5 2 | 1 1 2 1 | 15 7 | 153 | -0.010056 |
| 7 1 5 2 | 1 4 2 1 | 15 10 | 222 | -0.010056 |
| 8 1 6 2 | 1 1 1 1 | 17 7 | 155 | -0.005818 |
| 8 1 6 2 | 1 4 1 1 | 17 10 | 224 | -0.005818 |
| 5 1 7 2 | 2 1 1 1 | 19 7 | 157 | 0.006447 |
| 5 1 7 2 | 2 4 1 1 | 19 10 | 226 | 0.006447 |
| 3 6 1 5 | 2 1 3 2 | 6 15 | 328 | 0.011610 |
| 1 6 3 5 | 2 1 1 2 | 9 15 | 331 | -0.010056 |
| 1 6 3 5 | 5 1 1 2 | 12 15 | 334 | 0.010056 |
| 8 6 6 5 | 1 1 1 2 | 17 15 | 339 | -0.013340 |
| 5 6 7 5 | 3 1 1 2 | 20 15 | 342 | 0.011856 |
| 5 6 7 5 | 6 1 1 2 | 23 15 | 345 | 0.011856 |
| 3 5 1 6 | 2 4 3 1 | 6 20 | 443 | -0.005860 |
| 1 5 3 6 | 2 2 1 1 | 9 18 | 400 | -0.005818 |
| 1 5 3 6 | 5 2 1 1 | 12 18 | 403 | 0.005818 |
| 1 5 3 6 | 2 4 1 1 | 9 20 | 446 | 0.006447 |
| 1 5 3 6 | 5 4 1 1 | 12 20 | 449 | -0.006447 |
| 7 5 5 6 | 1 1 2 1 | 15 17 | 383 | -0.011856 |
| 7 5 5 6 | 1 2 2 1 | 15 18 | 406 | 0.013340 |
| 7 5 5 6 | 1 5 2 1 | 15 21 | 475 | 0.011856 |
| 8 5 6 6 | 1 1 1 1 | 17 17 | 385 | -0.007834 |
| 8 5 6 6 | 1 4 1 1 | 17 20 | 454 | 0.006387 |
| 8 5 6 6 | 1 5 1 1 | 17 21 | 477 | 0.007834 |
| 5 5 7 6 | 2 1 1 1 | 19 17 | 387 | 0.007476 |
| 5 5 7 6 | 2 2 1 1 | 19 18 | 410 | -0.006387 |
| 5 5 7 6 | 3 2 1 1 | 20 18 | 411 | 0.007834 |
| 5 5 7 6 | 6 2 1 1 | 23 18 | 414 | 0.007834 |
| 5 5 7 6 | 3 4 1 1 | 20 20 | 457 | -0.007476 |
| 5 5 7 6 | 6 4 1 1 | 23 20 | 460 | -0.007476 |
| 5 5 7 6 | 2 5 1 1 | 19 21 | 479 | -0.007476 |
| 4 1 1 1 | 1 1 2 2 | 2 6 | 596 | -0.006463 |
| 3 1 2 1 | 1 1 1 2 | 4 6 | 598 | 0.006463 |
| 8 1 5 1 | 1 1 2 3 | 9 11 | 668 | -0.006686 |
| 6 2 7 2 | 1 1 1 1 | 12 16 | 736 | 0.006686 |
| 4 5 1 5 | 1 6 2 1 | 2 25 | 843 | 0.007860 |
| 4 5 1 5 | 1 1 1 2 | 1 26 | 855 | 0.011245 |
| 4 5 1 5 | 1 1 2 2 | 2 26 | 856 | -0.011008 |
| 4 5 1 5 | 1 2 3 2 | 3 27 | 870 | -0.013517 |
| 4 5 1 5 | 1 6 2 2 | 2 31 | 921 | 0.006083 |
| 4 5 1 5 | 1 6 3 2 | 3 31 | 922 | -0.006463 |
| 3 5 2 5 | 1 2 1 2 | 4 27 | 871 | -0.006635 |
| 3 5 2 5 | 2 2 1 2 | 5 27 | 872 | 0.006646 |
| 2 5 3 5 | 1 1 1 2 | 6 26 | 860 | -0.019229 |
| 2 5 3 5 | 1 2 1 2 | 6 27 | 873 | 0.007860 |
| 2 5 3 5 | 1 6 1 2 | 6 31 | 925 | -0.011245 |
| 2 5 3 5 | 2 6 1 2 | 7 31 | 926 | 0.011008 |
| 8 5 5 5 | 1 1 1 2 | 8 26 | 862 | -0.014432 |
| 8 5 5 5 | 1 2 2 2 | 9 27 | 876 | -0.023183 |
| 7 5 6 5 | 1 6 1 1 | 10 25 | 851 | -0.006083 |
| 7 5 6 5 | 2 6 1 1 | 11 25 | 852 | -0.006463 |
| 7 5 6 5 | 2 2 1 2 | 11 27 | 878 | -0.023183 |
| 7 5 6 5 | 2 6 1 2 | 11 31 | 930 | 0.014432 |
| 6 5 7 5 | 2 5 1 1 | 13 24 | 841 | -0.007860 |
| 6 5 7 5 | 2 6 1 2 | 13 31 | 932 | 0.019229 |
| 4 6 1 6 | 1 2 1 1 | 1 33 | 946 | 0.023183 |
| 4 6 1 6 | 1 2 3 1 | 3 33 | 948 | 0.023183 |
| 8 6 5 6 | 1 1 1 1 | 8 32 | 940 | 0.013517 |
| 8 6 5 6 | 1 1 2 1 | 9 32 | 941 | 0.006635 |
| 7 6 6 6 | 1 1 1 1 | 10 32 | 942 | -0.006646 |
| 7 6 6 6 | 2 1 1 1 | 11 32 | 943 | 0.007860 |
| 8 6 2 1 | 1 1 1 2 | 7 3 | 1037 | -0.008176 |
| 3 6 5 1 | 2 1 2 3 | 17 5 | 1093 | 0.006998 |
| 1 6 7 1 | 2 1 1 2 | 20 3 | 1050 | -0.007829 |
| 1 6 7 1 | 5 1 1 2 | 23 3 | 1053 | 0.007829 |
| 1 6 7 1 | 1 1 1 3 | 19 5 | 1095 | -0.006602 |
| 1 6 7 1 | 2 1 1 3 | 20 5 | 1096 | -0.005980 |
| 1 6 7 1 | 5 1 1 3 | 23 5 | 1099 | 0.005980 |
| 7 5 1 2 | 1 2 2 1 | 3 8 | 1148 | 0.008176 |
| 1 5 7 2 | 1 2 1 1 | 19 8 | 1164 | 0.005993 |
| 7 2 1 5 | 1 2 3 2 | 5 17 | 1357 | -0.006998 |
| 7 1 1 6 | 1 1 2 1 | 3 18 | 1378 | -0.007829 |
| 7 1 1 6 | 1 1 3 1 | 5 18 | 1380 | -0.005980 |
| 7 1 1 6 | 1 3 3 1 | 5 20 | 1426 | 0.006602 |
| 7 1 1 6 | 1 4 2 1 | 3 21 | 1447 | -0.007829 |
| 7 1 1 6 | 1 4 3 1 | 5 21 | 1449 | -0.005980 |
| 8 1 2 6 | 1 3 1 1 | 7 20 | 1428 | -0.005993 |
| 1 1 7 6 | 1 1 1 1 | 19 18 | 1394 | -0.007481 |
| 1 1 7 6 | 2 3 1 1 | 20 20 | 1441 | -0.007481 |
| 1 1 7 6 | 5 3 1 1 | 23 20 | 1444 | 0.007481 |
| 1 1 7 6 | 1 4 1 1 | 19 21 | 1463 | -0.007481 |
| 8 5 1 1 | 1 6 1 2 | 1 12 | 1657 | 0.008208 |
| 8 5 1 1 | 1 5 1 3 | 1 17 | 1722 | 0.012125 |
| 7 5 2 1 | 1 4 1 2 | 4 10 | 1634 | 0.024394 |
| 7 5 2 1 | 2 4 1 2 | 5 10 | 1635 | -0.023803 |
| 7 5 2 1 | 2 3 1 3 | 5 15 | 1700 | 0.016836 |
| 7 5 2 1 | 1 4 1 3 | 4 16 | 1712 | 0.013413 |
| 7 5 2 1 | 2 5 1 3 | 5 17 | 1726 | 0.019667 |
| 6 5 3 1 | 2 5 1 2 | 7 11 | 1650 | -0.012125 |
| 6 5 3 1 | 1 3 1 3 | 6 15 | 1701 | -0.007234 |
| 6 5 3 1 | 2 3 1 3 | 7 15 | 1702 | -0.005962 |
| 6 5 3 1 | 1 4 1 3 | 6 16 | 1714 | 0.013413 |
| 6 5 3 1 | 1 5 1 3 | 6 17 | 1727 | -0.008208 |
| 6 5 3 1 | 2 5 1 3 | 7 17 | 1728 | 0.024595 |
| 4 5 5 1 | 1 5 1 3 | 8 17 | 1729 | -0.009997 |
| 3 5 6 1 | 2 3 1 2 | 11 9 | 1628 | -0.016836 |
| 3 5 6 1 | 1 4 1 2 | 10 10 | 1640 | -0.013413 |
| 3 5 6 1 | 2 5 1 2 | 11 11 | 1654 | -0.024595 |
| 3 5 6 1 | 2 3 1 3 | 11 15 | 1706 | -0.024394 |
| 2 5 7 1 | 1 3 1 2 | 12 9 | 1629 | 0.007234 |
| 2 5 7 1 | 2 3 1 2 | 13 9 | 1630 | 0.005962 |
| 2 5 7 1 | 1 4 1 2 | 12 10 | 1642 | -0.013413 |
| 2 5 7 1 | 1 5 1 2 | 12 11 | 1655 | 0.009997 |
| 2 5 7 1 | 2 5 1 2 | 13 11 | 1656 | -0.019667 |
| 2 5 7 1 | 1 3 1 3 | 12 15 | 1707 | 0.023803 |
| 7 1 2 5 | 2 5 1 1 | 5 27 | 1856 | 0.006293 |
| 6 1 3 5 | 1 4 1 1 | 6 26 | 1844 | 0.010279 |
| 6 1 3 5 | 1 1 1 2 | 6 28 | 1870 | 0.010436 |
| 6 1 3 5 | 1 5 1 2 | 6 32 | 1922 | 0.027916 |
| 6 1 3 5 | 2 5 1 2 | 7 32 | 1923 | -0.015825 |
| 4 1 5 5 | 1 1 1 2 | 8 28 | 1872 | 0.010436 |
| 4 1 5 5 | 1 1 2 2 | 9 28 | 1873 | -0.007298 |
| 2 1 7 5 | 1 4 1 1 | 12 26 | 1850 | -0.027916 |
| 2 1 7 5 | 2 4 1 1 | 13 26 | 1851 | 0.015825 |
| 2 1 7 5 | 2 4 1 2 | 13 31 | 1916 | -0.010279 |
| 8 2 1 6 | 1 1 1 1 | 1 33 | 1930 | -0.006293 |
| 8 2 1 6 | 1 2 1 1 | 1 34 | 1943 | 0.007298 |
| 8 2 1 6 | 1 2 2 1 | 2 34 | 1944 | -0.010436 |
| 2 2 7 6 | 2 1 1 1 | 13 33 | 1942 | -0.010436 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9715
Printed all single excitations greater than 0.197940
Printed all double excitations greater than 0.005726
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.208508
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.215240 33.068375
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.215240
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.215076 33.063890
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.215076
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.215080 33.064000
Converged root to diff. -0.000004 for root 1 in 4 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -197.620112320736865
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 33.0640 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.9140 %
Double Excitation Contribution : 99.0860 %
||T1||/||T2|| : 0.0960
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 | | -0.066947 |
| 7 6 | 1 1 | 10 | | -0.066947 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 17 18 | 408 | -0.936279 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9411
Printed all single excitations greater than 0.019120
Printed all double excitations greater than 0.199084
*******************************************************************************
--------------------------
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= 1.471795
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.1662364572 31.7349083162
2 1.4228274760 38.7171051127
3 1.4699607904 39.9996678403
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -197.668955541728877
@@ 4 2 -197.412364522964452
@@ 4 3 -197.365231208548948
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 31.7349 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.7512 %
Double Excitation Contribution (+/-): 0.2122 % / 97.0366 %
||T1||/||T2|| : 0.1682
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 | | 0.115751 |
| 7 6 | 1 1 | 10 | | -0.115751 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 17 18 | (-) 408 | -0.935056 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9493
Printed all single excitations greater than 0.033174
Printed all double excitations greater than 0.197230
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 38.7171 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4425 %
Double Excitation Contribution (+/-): 0.1379 % / 0.4197 %
||T1||/||T2|| : 13.3554
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 | | 0.221206 |
| 3 2 | 1 1 | 4 | | 0.221206 |
| 6 7 | 1 1 | 12 | | 0.669450 |
| 7 6 | 1 1 | 10 | | 0.669450 |
+-----------------------------------------------------------------------------+
| 7 2 5 1 | 1 2 2 3 | 15 6 | (-) 130 | 0.005542 |
| 8 2 6 1 | 1 1 1 2 | 17 3 | (+) 63 | -0.004210 |
| 8 2 6 1 | 1 1 1 2 | 17 3 | (-) 63 | 0.005277 |
| 8 2 6 1 | 1 1 1 3 | 17 5 | (+) 109 | 0.008839 |
| 8 2 6 1 | 1 1 1 3 | 17 5 | (-) 109 | -0.003016 |
| 5 2 7 1 | 1 1 1 3 | 18 5 | (+) 110 | -0.005685 |
| 7 1 5 2 | 1 1 2 1 | 15 7 | (-) 153 | 0.004995 |
| 7 1 5 2 | 1 3 2 1 | 15 9 | (+) 199 | 0.004654 |
| 7 1 5 2 | 1 4 2 1 | 15 10 | (-) 222 | 0.004342 |
| 5 1 7 2 | 2 4 1 1 | 19 10 | (-) 226 | 0.003244 |
| 3 6 1 5 | 2 1 3 2 | 6 15 | (-) 328 | -0.005542 |
| 1 6 3 5 | 1 1 1 2 | 8 15 | (+) 330 | 0.004654 |
| 1 6 3 5 | 2 1 1 2 | 9 15 | (-) 331 | 0.004342 |
| 1 6 3 5 | 5 1 1 2 | 12 15 | (-) 334 | -0.004995 |
| 8 6 6 5 | 1 1 1 2 | 17 15 | (-) 339 | 0.007985 |
| 5 6 7 5 | 3 1 1 2 | 20 15 | (-) 342 | -0.003982 |
| 5 6 7 5 | 6 1 1 2 | 23 15 | (-) 345 | -0.005783 |
| 3 5 1 6 | 1 2 2 1 | 3 18 | (+) 394 | -0.004210 |
| 3 5 1 6 | 1 2 2 1 | 3 18 | (-) 394 | -0.005277 |
| 3 5 1 6 | 1 2 3 1 | 5 18 | (+) 396 | 0.008839 |
| 3 5 1 6 | 1 2 3 1 | 5 18 | (-) 396 | 0.003016 |
| 3 5 1 6 | 1 3 3 1 | 5 19 | (+) 419 | -0.005685 |
| 1 5 3 6 | 2 4 1 1 | 9 20 | (-) 446 | 0.003244 |
| 7 5 5 6 | 1 1 2 1 | 15 17 | (-) 383 | 0.005783 |
| 7 5 5 6 | 1 2 2 1 | 15 18 | (-) 406 | -0.007985 |
| 7 5 5 6 | 1 5 2 1 | 15 21 | (-) 475 | -0.003982 |
| 8 5 6 6 | 1 4 1 1 | 17 20 | (-) 454 | 0.003023 |
| 8 5 6 6 | 1 5 1 1 | 17 21 | (-) 477 | 0.003812 |
| 5 5 7 6 | 2 2 1 1 | 19 18 | (-) 410 | -0.003023 |
| 5 5 7 6 | 3 2 1 1 | 20 18 | (-) 411 | 0.003812 |
| 5 5 7 6 | 3 4 1 1 | 20 20 | (-) 457 | -0.003668 |
| 5 5 7 6 | 2 5 1 1 | 19 21 | (+) 479 | -0.004132 |
| 5 5 7 6 | 2 5 1 1 | 19 21 | (-) 479 | -0.003668 |
| 3 1 2 1 | 2 4 1 3 | 5 14 | (+) 703 | -0.003522 |
| 2 1 3 1 | 2 1 1 3 | 7 11 | (+) 666 | -0.003440 |
| 8 1 5 1 | 1 1 2 3 | 9 11 | (+) 668 | 0.004632 |
| 4 2 1 2 | 1 2 1 1 | 1 17 | (+) 738 | -0.003440 |
| 6 2 7 2 | 1 1 1 1 | 12 16 | (+) 736 | 0.004632 |
| 8 3 5 3 | 1 2 1 1 | 8 19 | (+) 771 | -0.003522 |
| 4 5 1 5 | 1 1 1 2 | 1 26 | (+) 855 | 0.003676 |
| 4 5 1 5 | 1 1 1 2 | 1 26 | (-) 855 | -0.005680 |
| 4 5 1 5 | 1 1 2 2 | 2 26 | (-) 856 | 0.005571 |
| 4 5 1 5 | 1 2 3 2 | 3 27 | (-) 870 | 0.006556 |
| 4 5 1 5 | 1 6 2 2 | 2 31 | (-) 921 | 0.003160 |
| 4 5 1 5 | 1 6 3 2 | 3 31 | (-) 922 | -0.003168 |
| 3 5 2 5 | 1 2 1 2 | 4 27 | (-) 871 | 0.003569 |
| 3 5 2 5 | 2 2 1 2 | 5 27 | (-) 872 | -0.003428 |
| 2 5 3 5 | 1 1 1 2 | 6 26 | (-) 860 | 0.009683 |
| 2 5 3 5 | 2 1 1 2 | 7 26 | (+) 861 | -0.004647 |
| 2 5 3 5 | 1 2 1 2 | 6 27 | (-) 873 | -0.003850 |
| 2 5 3 5 | 1 6 1 2 | 6 31 | (+) 925 | 0.003676 |
| 2 5 3 5 | 1 6 1 2 | 6 31 | (-) 925 | -0.005680 |
| 2 5 3 5 | 2 6 1 2 | 7 31 | (-) 926 | 0.005571 |
| 8 5 5 5 | 1 1 1 2 | 8 26 | (+) 862 | -0.007567 |
| 8 5 5 5 | 1 1 1 2 | 8 26 | (-) 862 | 0.006280 |
| 8 5 5 5 | 1 2 2 2 | 9 27 | (-) 876 | 0.011255 |
| 7 5 6 5 | 1 6 1 1 | 10 25 | (-) 851 | 0.003160 |
| 7 5 6 5 | 2 6 1 1 | 11 25 | (-) 852 | 0.003168 |
| 7 5 6 5 | 2 2 1 2 | 11 27 | (-) 878 | 0.007126 |
| 7 5 6 5 | 2 6 1 2 | 11 31 | (+) 930 | -0.007567 |
| 7 5 6 5 | 2 6 1 2 | 11 31 | (-) 930 | 0.006280 |
| 6 5 7 5 | 2 6 1 2 | 13 31 | (-) 932 | 0.009683 |
| 4 6 1 6 | 1 1 1 1 | 1 32 | (+) 933 | -0.004647 |
| 4 6 1 6 | 1 2 1 1 | 1 33 | (-) 946 | 0.007126 |
| 4 6 1 6 | 1 2 3 1 | 3 33 | (-) 948 | 0.011255 |
| 8 6 5 6 | 1 1 1 1 | 8 32 | (-) 940 | 0.006556 |
| 8 6 5 6 | 1 1 2 1 | 9 32 | (-) 941 | 0.003569 |
| 7 6 6 6 | 1 1 1 1 | 10 32 | (-) 942 | -0.003428 |
| 7 6 6 6 | 2 1 1 1 | 11 32 | (-) 943 | 0.003850 |
| 8 6 2 1 | 1 1 1 2 | 7 3 | (-) 1037 | 0.005054 |
| 3 6 5 1 | 2 1 2 3 | 17 5 | (-) 1093 | -0.003367 |
| 1 6 7 1 | 5 1 1 2 | 23 3 | (-) 1053 | -0.003815 |
| 7 5 1 2 | 1 2 2 1 | 3 8 | (-) 1148 | -0.005054 |
| 7 2 1 5 | 1 2 3 2 | 5 17 | (-) 1357 | 0.003367 |
| 7 1 1 6 | 1 1 2 1 | 3 18 | (-) 1378 | 0.003815 |
| 1 1 7 6 | 2 3 1 1 | 20 20 | (-) 1441 | -0.003638 |
| 1 1 7 6 | 1 4 1 1 | 19 21 | (+) 1463 | -0.003240 |
| 1 1 7 6 | 1 4 1 1 | 19 21 | (-) 1463 | -0.003638 |
| 8 5 1 1 | 1 6 1 2 | 1 12 | (-) 1657 | -0.003621 |
| 8 5 1 1 | 1 5 1 3 | 1 17 | (-) 1722 | 0.005774 |
| 7 5 2 1 | 1 4 1 2 | 4 10 | (+) 1634 | 0.011173 |
| 7 5 2 1 | 1 4 1 2 | 4 10 | (-) 1634 | -0.010829 |
| 7 5 2 1 | 2 4 1 2 | 5 10 | (+) 1635 | -0.008987 |
| 7 5 2 1 | 2 4 1 2 | 5 10 | (-) 1635 | 0.011009 |
| 7 5 2 1 | 2 3 1 3 | 5 15 | (+) 1700 | -0.003892 |
| 7 5 2 1 | 2 3 1 3 | 5 15 | (-) 1700 | 0.007711 |
| 7 5 2 1 | 1 4 1 3 | 4 16 | (-) 1712 | 0.003793 |
| 7 5 2 1 | 2 5 1 3 | 5 17 | (-) 1726 | 0.007971 |
| 6 5 3 1 | 2 5 1 2 | 7 11 | (-) 1650 | 0.005774 |
| 6 5 3 1 | 1 3 1 3 | 6 15 | (-) 1701 | -0.003189 |
| 6 5 3 1 | 1 4 1 3 | 6 16 | (-) 1714 | 0.006536 |
| 6 5 3 1 | 1 5 1 3 | 6 17 | (-) 1727 | -0.003621 |
| 6 5 3 1 | 2 5 1 3 | 7 17 | (-) 1728 | 0.012066 |
| 4 5 5 1 | 1 5 1 3 | 8 17 | (-) 1729 | -0.004743 |
| 3 5 6 1 | 2 3 1 2 | 11 9 | (+) 1628 | -0.003892 |
| 3 5 6 1 | 2 3 1 2 | 11 9 | (-) 1628 | 0.007711 |
| 3 5 6 1 | 1 4 1 2 | 10 10 | (-) 1640 | 0.006536 |
| 3 5 6 1 | 2 5 1 2 | 11 11 | (-) 1654 | 0.012066 |
| 3 5 6 1 | 2 3 1 3 | 11 15 | (+) 1706 | 0.011173 |
| 3 5 6 1 | 2 3 1 3 | 11 15 | (-) 1706 | -0.010829 |
| 2 5 7 1 | 1 3 1 2 | 12 9 | (-) 1629 | -0.003189 |
| 2 5 7 1 | 1 4 1 2 | 12 10 | (-) 1642 | 0.003793 |
| 2 5 7 1 | 1 5 1 2 | 12 11 | (-) 1655 | -0.004743 |
| 2 5 7 1 | 2 5 1 2 | 13 11 | (-) 1656 | 0.007971 |
| 2 5 7 1 | 1 3 1 3 | 12 15 | (+) 1707 | -0.008987 |
| 2 5 7 1 | 1 3 1 3 | 12 15 | (-) 1707 | 0.011009 |
| 6 1 3 5 | 1 4 1 1 | 6 26 | (-) 1844 | -0.003773 |
| 6 1 3 5 | 2 5 1 1 | 7 27 | (-) 1858 | -0.003976 |
| 6 1 3 5 | 1 5 1 2 | 6 32 | (-) 1922 | 0.011147 |
| 6 1 3 5 | 2 5 1 2 | 7 32 | (-) 1923 | -0.005699 |
| 4 1 5 5 | 1 1 1 2 | 8 28 | (-) 1872 | -0.005471 |
| 4 1 5 5 | 1 1 2 2 | 9 28 | (-) 1873 | 0.003046 |
| 2 1 7 5 | 1 4 1 1 | 12 26 | (-) 1850 | 0.011147 |
| 2 1 7 5 | 2 4 1 1 | 13 26 | (-) 1851 | -0.005699 |
| 2 1 7 5 | 2 4 1 2 | 13 31 | (-) 1916 | -0.003773 |
| 2 1 7 5 | 1 5 1 2 | 12 32 | (-) 1928 | -0.003976 |
| 8 2 1 6 | 1 2 1 1 | 1 34 | (-) 1943 | 0.003046 |
| 2 2 7 6 | 2 1 1 1 | 13 33 | (-) 1942 | -0.005471 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9993
Printed all single excitations greater than 0.199442
Printed all double excitations greater than 0.002987
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 39.9997 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0518 %
Double Excitation Contribution (+/-): 0.1836 % / 0.7646 %
||T1||/||T2|| : 10.2205
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 | | -0.682994 |
| 7 6 | 1 1 | 10 | | 0.682994 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 17 18 | (-) 408 | -0.043516 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9669
Printed all single excitations greater than 0.199049
Printed all double excitations greater than 0.019476
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= 1.469961
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.166291 31.736397
2 1.422827 38.717083
3 1.469960 39.999649
Converged root to diff. 0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -197.365231885641009
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 31.7364 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.7524 %
Double Excitation Contribution (+/-): 0.2122 % / 97.0354 %
||T1||/||T2|| : 0.1682
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 | | 0.115776 |
| 7 6 | 1 1 | 10 | | -0.115776 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 17 18 | (-) 408 | -0.935050 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9493
Printed all single excitations greater than 0.033181
Printed all double excitations greater than 0.197228
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 38.7171 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4425 %
Double Excitation Contribution (+/-): 0.1379 % / 0.4197 %
||T1||/||T2|| : 13.3554
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 | | 0.221206 |
| 3 2 | 1 1 | 4 | | 0.221206 |
| 6 7 | 1 1 | 12 | | 0.669450 |
| 7 6 | 1 1 | 10 | | 0.669450 |
+-----------------------------------------------------------------------------+
| 7 2 5 1 | 1 2 2 3 | 15 6 | (-) 130 | 0.005542 |
| 8 2 6 1 | 1 1 1 2 | 17 3 | (+) 63 | -0.004210 |
| 8 2 6 1 | 1 1 1 2 | 17 3 | (-) 63 | 0.005277 |
| 8 2 6 1 | 1 1 1 3 | 17 5 | (+) 109 | 0.008839 |
| 8 2 6 1 | 1 1 1 3 | 17 5 | (-) 109 | -0.003016 |
| 5 2 7 1 | 1 1 1 3 | 18 5 | (+) 110 | -0.005685 |
| 7 1 5 2 | 1 1 2 1 | 15 7 | (-) 153 | 0.004995 |
| 7 1 5 2 | 1 3 2 1 | 15 9 | (+) 199 | 0.004654 |
| 7 1 5 2 | 1 4 2 1 | 15 10 | (-) 222 | 0.004342 |
| 5 1 7 2 | 2 4 1 1 | 19 10 | (-) 226 | 0.003244 |
| 3 6 1 5 | 2 1 3 2 | 6 15 | (-) 328 | -0.005542 |
| 1 6 3 5 | 1 1 1 2 | 8 15 | (+) 330 | 0.004654 |
| 1 6 3 5 | 2 1 1 2 | 9 15 | (-) 331 | 0.004342 |
| 1 6 3 5 | 5 1 1 2 | 12 15 | (-) 334 | -0.004995 |
| 8 6 6 5 | 1 1 1 2 | 17 15 | (-) 339 | 0.007985 |
| 5 6 7 5 | 3 1 1 2 | 20 15 | (-) 342 | -0.003982 |
| 5 6 7 5 | 6 1 1 2 | 23 15 | (-) 345 | -0.005783 |
| 3 5 1 6 | 1 2 2 1 | 3 18 | (+) 394 | -0.004210 |
| 3 5 1 6 | 1 2 2 1 | 3 18 | (-) 394 | -0.005277 |
| 3 5 1 6 | 1 2 3 1 | 5 18 | (+) 396 | 0.008839 |
| 3 5 1 6 | 1 2 3 1 | 5 18 | (-) 396 | 0.003016 |
| 3 5 1 6 | 1 3 3 1 | 5 19 | (+) 419 | -0.005685 |
| 1 5 3 6 | 2 4 1 1 | 9 20 | (-) 446 | 0.003244 |
| 7 5 5 6 | 1 1 2 1 | 15 17 | (-) 383 | 0.005783 |
| 7 5 5 6 | 1 2 2 1 | 15 18 | (-) 406 | -0.007985 |
| 7 5 5 6 | 1 5 2 1 | 15 21 | (-) 475 | -0.003982 |
| 8 5 6 6 | 1 4 1 1 | 17 20 | (-) 454 | 0.003023 |
| 8 5 6 6 | 1 5 1 1 | 17 21 | (-) 477 | 0.003812 |
| 5 5 7 6 | 2 2 1 1 | 19 18 | (-) 410 | -0.003023 |
| 5 5 7 6 | 3 2 1 1 | 20 18 | (-) 411 | 0.003812 |
| 5 5 7 6 | 3 4 1 1 | 20 20 | (-) 457 | -0.003668 |
| 5 5 7 6 | 2 5 1 1 | 19 21 | (+) 479 | -0.004132 |
| 5 5 7 6 | 2 5 1 1 | 19 21 | (-) 479 | -0.003668 |
| 3 1 2 1 | 2 4 1 3 | 5 14 | (+) 703 | -0.003522 |
| 2 1 3 1 | 2 1 1 3 | 7 11 | (+) 666 | -0.003440 |
| 8 1 5 1 | 1 1 2 3 | 9 11 | (+) 668 | 0.004632 |
| 4 2 1 2 | 1 2 1 1 | 1 17 | (+) 738 | -0.003440 |
| 6 2 7 2 | 1 1 1 1 | 12 16 | (+) 736 | 0.004632 |
| 8 3 5 3 | 1 2 1 1 | 8 19 | (+) 771 | -0.003522 |
| 4 5 1 5 | 1 1 1 2 | 1 26 | (+) 855 | 0.003676 |
| 4 5 1 5 | 1 1 1 2 | 1 26 | (-) 855 | -0.005680 |
| 4 5 1 5 | 1 1 2 2 | 2 26 | (-) 856 | 0.005571 |
| 4 5 1 5 | 1 2 3 2 | 3 27 | (-) 870 | 0.006556 |
| 4 5 1 5 | 1 6 2 2 | 2 31 | (-) 921 | 0.003160 |
| 4 5 1 5 | 1 6 3 2 | 3 31 | (-) 922 | -0.003168 |
| 3 5 2 5 | 1 2 1 2 | 4 27 | (-) 871 | 0.003569 |
| 3 5 2 5 | 2 2 1 2 | 5 27 | (-) 872 | -0.003428 |
| 2 5 3 5 | 1 1 1 2 | 6 26 | (-) 860 | 0.009683 |
| 2 5 3 5 | 2 1 1 2 | 7 26 | (+) 861 | -0.004647 |
| 2 5 3 5 | 1 2 1 2 | 6 27 | (-) 873 | -0.003850 |
| 2 5 3 5 | 1 6 1 2 | 6 31 | (+) 925 | 0.003676 |
| 2 5 3 5 | 1 6 1 2 | 6 31 | (-) 925 | -0.005680 |
| 2 5 3 5 | 2 6 1 2 | 7 31 | (-) 926 | 0.005571 |
| 8 5 5 5 | 1 1 1 2 | 8 26 | (+) 862 | -0.007567 |
| 8 5 5 5 | 1 1 1 2 | 8 26 | (-) 862 | 0.006280 |
| 8 5 5 5 | 1 2 2 2 | 9 27 | (-) 876 | 0.011255 |
| 7 5 6 5 | 1 6 1 1 | 10 25 | (-) 851 | 0.003160 |
| 7 5 6 5 | 2 6 1 1 | 11 25 | (-) 852 | 0.003168 |
| 7 5 6 5 | 2 2 1 2 | 11 27 | (-) 878 | 0.007126 |
| 7 5 6 5 | 2 6 1 2 | 11 31 | (+) 930 | -0.007567 |
| 7 5 6 5 | 2 6 1 2 | 11 31 | (-) 930 | 0.006280 |
| 6 5 7 5 | 2 6 1 2 | 13 31 | (-) 932 | 0.009683 |
| 4 6 1 6 | 1 1 1 1 | 1 32 | (+) 933 | -0.004647 |
| 4 6 1 6 | 1 2 1 1 | 1 33 | (-) 946 | 0.007126 |
| 4 6 1 6 | 1 2 3 1 | 3 33 | (-) 948 | 0.011255 |
| 8 6 5 6 | 1 1 1 1 | 8 32 | (-) 940 | 0.006556 |
| 8 6 5 6 | 1 1 2 1 | 9 32 | (-) 941 | 0.003569 |
| 7 6 6 6 | 1 1 1 1 | 10 32 | (-) 942 | -0.003428 |
| 7 6 6 6 | 2 1 1 1 | 11 32 | (-) 943 | 0.003850 |
| 8 6 2 1 | 1 1 1 2 | 7 3 | (-) 1037 | 0.005054 |
| 3 6 5 1 | 2 1 2 3 | 17 5 | (-) 1093 | -0.003367 |
| 1 6 7 1 | 5 1 1 2 | 23 3 | (-) 1053 | -0.003815 |
| 7 5 1 2 | 1 2 2 1 | 3 8 | (-) 1148 | -0.005054 |
| 7 2 1 5 | 1 2 3 2 | 5 17 | (-) 1357 | 0.003367 |
| 7 1 1 6 | 1 1 2 1 | 3 18 | (-) 1378 | 0.003815 |
| 1 1 7 6 | 2 3 1 1 | 20 20 | (-) 1441 | -0.003638 |
| 1 1 7 6 | 1 4 1 1 | 19 21 | (+) 1463 | -0.003240 |
| 1 1 7 6 | 1 4 1 1 | 19 21 | (-) 1463 | -0.003638 |
| 8 5 1 1 | 1 6 1 2 | 1 12 | (-) 1657 | -0.003621 |
| 8 5 1 1 | 1 5 1 3 | 1 17 | (-) 1722 | 0.005774 |
| 7 5 2 1 | 1 4 1 2 | 4 10 | (+) 1634 | 0.011173 |
| 7 5 2 1 | 1 4 1 2 | 4 10 | (-) 1634 | -0.010829 |
| 7 5 2 1 | 2 4 1 2 | 5 10 | (+) 1635 | -0.008987 |
| 7 5 2 1 | 2 4 1 2 | 5 10 | (-) 1635 | 0.011009 |
| 7 5 2 1 | 2 3 1 3 | 5 15 | (+) 1700 | -0.003892 |
| 7 5 2 1 | 2 3 1 3 | 5 15 | (-) 1700 | 0.007711 |
| 7 5 2 1 | 1 4 1 3 | 4 16 | (-) 1712 | 0.003793 |
| 7 5 2 1 | 2 5 1 3 | 5 17 | (-) 1726 | 0.007971 |
| 6 5 3 1 | 2 5 1 2 | 7 11 | (-) 1650 | 0.005774 |
| 6 5 3 1 | 1 3 1 3 | 6 15 | (-) 1701 | -0.003189 |
| 6 5 3 1 | 1 4 1 3 | 6 16 | (-) 1714 | 0.006536 |
| 6 5 3 1 | 1 5 1 3 | 6 17 | (-) 1727 | -0.003621 |
| 6 5 3 1 | 2 5 1 3 | 7 17 | (-) 1728 | 0.012066 |
| 4 5 5 1 | 1 5 1 3 | 8 17 | (-) 1729 | -0.004743 |
| 3 5 6 1 | 2 3 1 2 | 11 9 | (+) 1628 | -0.003892 |
| 3 5 6 1 | 2 3 1 2 | 11 9 | (-) 1628 | 0.007711 |
| 3 5 6 1 | 1 4 1 2 | 10 10 | (-) 1640 | 0.006536 |
| 3 5 6 1 | 2 5 1 2 | 11 11 | (-) 1654 | 0.012066 |
| 3 5 6 1 | 2 3 1 3 | 11 15 | (+) 1706 | 0.011173 |
| 3 5 6 1 | 2 3 1 3 | 11 15 | (-) 1706 | -0.010829 |
| 2 5 7 1 | 1 3 1 2 | 12 9 | (-) 1629 | -0.003189 |
| 2 5 7 1 | 1 4 1 2 | 12 10 | (-) 1642 | 0.003793 |
| 2 5 7 1 | 1 5 1 2 | 12 11 | (-) 1655 | -0.004743 |
| 2 5 7 1 | 2 5 1 2 | 13 11 | (-) 1656 | 0.007971 |
| 2 5 7 1 | 1 3 1 3 | 12 15 | (+) 1707 | -0.008987 |
| 2 5 7 1 | 1 3 1 3 | 12 15 | (-) 1707 | 0.011009 |
| 6 1 3 5 | 1 4 1 1 | 6 26 | (-) 1844 | -0.003773 |
| 6 1 3 5 | 2 5 1 1 | 7 27 | (-) 1858 | -0.003976 |
| 6 1 3 5 | 1 5 1 2 | 6 32 | (-) 1922 | 0.011147 |
| 6 1 3 5 | 2 5 1 2 | 7 32 | (-) 1923 | -0.005699 |
| 4 1 5 5 | 1 1 1 2 | 8 28 | (-) 1872 | -0.005471 |
| 4 1 5 5 | 1 1 2 2 | 9 28 | (-) 1873 | 0.003046 |
| 2 1 7 5 | 1 4 1 1 | 12 26 | (-) 1850 | 0.011147 |
| 2 1 7 5 | 2 4 1 1 | 13 26 | (-) 1851 | -0.005699 |
| 2 1 7 5 | 2 4 1 2 | 13 31 | (-) 1916 | -0.003773 |
| 2 1 7 5 | 1 5 1 2 | 12 32 | (-) 1928 | -0.003976 |
| 8 2 1 6 | 1 2 1 1 | 1 34 | (-) 1943 | 0.003046 |
| 2 2 7 6 | 2 1 1 1 | 13 33 | (-) 1942 | -0.005471 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9993
Printed all single excitations greater than 0.199442
Printed all double excitations greater than 0.002987
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 39.9996 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0517 %
Double Excitation Contribution (+/-): 0.1836 % / 0.7647 %
||T1||/||T2|| : 10.2201
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 | | -0.682994 |
| 7 6 | 1 1 | 10 | | 0.682994 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 17 18 | (-) 408 | -0.043523 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9669
Printed all single excitations greater than 0.199049
Printed all double excitations greater than 0.019476
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= 1.422827
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.167682 31.774256
2 1.422825 38.717043
Converged root to diff. 0.000001 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -197.412366788457888
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 31.7743 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.7819 %
Double Excitation Contribution (+/-): 0.2121 % / 97.0060 %
||T1||/||T2|| : 0.1692
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 | | 0.116407 |
| 7 6 | 1 1 | 10 | | -0.116407 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 17 18 | (-) 408 | -0.934733 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9491
Printed all single excitations greater than 0.033358
Printed all double excitations greater than 0.197198
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 38.7170 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4430 %
Double Excitation Contribution (+/-): 0.1377 % / 0.4193 %
||T1||/||T2|| : 13.3612
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 | | 0.221173 |
| 3 2 | 1 1 | 4 | | 0.221173 |
| 6 7 | 1 1 | 12 | | 0.669463 |
| 7 6 | 1 1 | 10 | | 0.669463 |
+-----------------------------------------------------------------------------+
| 7 2 5 1 | 1 2 2 3 | 15 6 | (-) 130 | 0.005541 |
| 8 2 6 1 | 1 1 1 2 | 17 3 | (+) 63 | -0.004207 |
| 8 2 6 1 | 1 1 1 2 | 17 3 | (-) 63 | 0.005276 |
| 8 2 6 1 | 1 1 1 3 | 17 5 | (+) 109 | 0.008829 |
| 8 2 6 1 | 1 1 1 3 | 17 5 | (-) 109 | -0.003011 |
| 5 2 7 1 | 1 1 1 3 | 18 5 | (+) 110 | -0.005680 |
| 7 1 5 2 | 1 1 2 1 | 15 7 | (-) 153 | 0.004995 |
| 7 1 5 2 | 1 3 2 1 | 15 9 | (+) 199 | 0.004652 |
| 7 1 5 2 | 1 4 2 1 | 15 10 | (-) 222 | 0.004342 |
| 5 1 7 2 | 2 4 1 1 | 19 10 | (-) 226 | 0.003244 |
| 3 6 1 5 | 2 1 3 2 | 6 15 | (-) 328 | -0.005541 |
| 1 6 3 5 | 1 1 1 2 | 8 15 | (+) 330 | 0.004652 |
| 1 6 3 5 | 2 1 1 2 | 9 15 | (-) 331 | 0.004342 |
| 1 6 3 5 | 5 1 1 2 | 12 15 | (-) 334 | -0.004995 |
| 8 6 6 5 | 1 1 1 2 | 17 15 | (-) 339 | 0.007983 |
| 5 6 7 5 | 3 1 1 2 | 20 15 | (-) 342 | -0.003982 |
| 5 6 7 5 | 6 1 1 2 | 23 15 | (-) 345 | -0.005782 |
| 3 5 1 6 | 1 2 2 1 | 3 18 | (+) 394 | -0.004207 |
| 3 5 1 6 | 1 2 2 1 | 3 18 | (-) 394 | -0.005276 |
| 3 5 1 6 | 1 2 3 1 | 5 18 | (+) 396 | 0.008829 |
| 3 5 1 6 | 1 2 3 1 | 5 18 | (-) 396 | 0.003011 |
| 3 5 1 6 | 1 3 3 1 | 5 19 | (+) 419 | -0.005680 |
| 1 5 3 6 | 2 4 1 1 | 9 20 | (-) 446 | 0.003244 |
| 7 5 5 6 | 1 1 2 1 | 15 17 | (-) 383 | 0.005782 |
| 7 5 5 6 | 1 2 2 1 | 15 18 | (-) 406 | -0.007983 |
| 7 5 5 6 | 1 5 2 1 | 15 21 | (-) 475 | -0.003982 |
| 8 5 6 6 | 1 4 1 1 | 17 20 | (-) 454 | 0.003022 |
| 8 5 6 6 | 1 5 1 1 | 17 21 | (-) 477 | 0.003811 |
| 5 5 7 6 | 2 2 1 1 | 19 18 | (-) 410 | -0.003022 |
| 5 5 7 6 | 3 2 1 1 | 20 18 | (-) 411 | 0.003811 |
| 5 5 7 6 | 3 4 1 1 | 20 20 | (-) 457 | -0.003667 |
| 5 5 7 6 | 2 5 1 1 | 19 21 | (+) 479 | -0.004131 |
| 5 5 7 6 | 2 5 1 1 | 19 21 | (-) 479 | -0.003667 |
| 3 1 2 1 | 2 4 1 3 | 5 14 | (+) 703 | -0.003520 |
| 2 1 3 1 | 2 1 1 3 | 7 11 | (+) 666 | -0.003437 |
| 8 1 5 1 | 1 1 2 3 | 9 11 | (+) 668 | 0.004626 |
| 4 2 1 2 | 1 2 1 1 | 1 17 | (+) 738 | -0.003437 |
| 6 2 7 2 | 1 1 1 1 | 12 16 | (+) 736 | 0.004626 |
| 8 3 5 3 | 1 2 1 1 | 8 19 | (+) 771 | -0.003520 |
| 4 5 1 5 | 1 1 1 2 | 1 26 | (+) 855 | 0.003676 |
| 4 5 1 5 | 1 1 1 2 | 1 26 | (-) 855 | -0.005680 |
| 4 5 1 5 | 1 1 2 2 | 2 26 | (-) 856 | 0.005569 |
| 4 5 1 5 | 1 2 3 2 | 3 27 | (-) 870 | 0.006557 |
| 4 5 1 5 | 1 6 2 2 | 2 31 | (-) 921 | 0.003159 |
| 4 5 1 5 | 1 6 3 2 | 3 31 | (-) 922 | -0.003167 |
| 3 5 2 5 | 1 2 1 2 | 4 27 | (-) 871 | 0.003567 |
| 3 5 2 5 | 2 2 1 2 | 5 27 | (-) 872 | -0.003427 |
| 2 5 3 5 | 1 1 1 2 | 6 26 | (-) 860 | 0.009678 |
| 2 5 3 5 | 2 1 1 2 | 7 26 | (+) 861 | -0.004646 |
| 2 5 3 5 | 1 2 1 2 | 6 27 | (-) 873 | -0.003849 |
| 2 5 3 5 | 1 6 1 2 | 6 31 | (+) 925 | 0.003676 |
| 2 5 3 5 | 1 6 1 2 | 6 31 | (-) 925 | -0.005680 |
| 2 5 3 5 | 2 6 1 2 | 7 31 | (-) 926 | 0.005569 |
| 8 5 5 5 | 1 1 1 2 | 8 26 | (+) 862 | -0.007560 |
| 8 5 5 5 | 1 1 1 2 | 8 26 | (-) 862 | 0.006276 |
| 8 5 5 5 | 1 2 2 2 | 9 27 | (-) 876 | 0.011253 |
| 7 5 6 5 | 1 6 1 1 | 10 25 | (-) 851 | 0.003159 |
| 7 5 6 5 | 2 6 1 1 | 11 25 | (-) 852 | 0.003167 |
| 7 5 6 5 | 2 2 1 2 | 11 27 | (-) 878 | 0.007124 |
| 7 5 6 5 | 2 6 1 2 | 11 31 | (+) 930 | -0.007560 |
| 7 5 6 5 | 2 6 1 2 | 11 31 | (-) 930 | 0.006276 |
| 6 5 7 5 | 2 6 1 2 | 13 31 | (-) 932 | 0.009678 |
| 4 6 1 6 | 1 1 1 1 | 1 32 | (+) 933 | -0.004646 |
| 4 6 1 6 | 1 2 1 1 | 1 33 | (-) 946 | 0.007124 |
| 4 6 1 6 | 1 2 3 1 | 3 33 | (-) 948 | 0.011253 |
| 8 6 5 6 | 1 1 1 1 | 8 32 | (-) 940 | 0.006557 |
| 8 6 5 6 | 1 1 2 1 | 9 32 | (-) 941 | 0.003567 |
| 7 6 6 6 | 1 1 1 1 | 10 32 | (-) 942 | -0.003427 |
| 7 6 6 6 | 2 1 1 1 | 11 32 | (-) 943 | 0.003849 |
| 8 6 2 1 | 1 1 1 2 | 7 3 | (-) 1037 | 0.005052 |
| 3 6 5 1 | 2 1 2 3 | 17 5 | (-) 1093 | -0.003367 |
| 1 6 7 1 | 5 1 1 2 | 23 3 | (-) 1053 | -0.003814 |
| 7 5 1 2 | 1 2 2 1 | 3 8 | (-) 1148 | -0.005052 |
| 7 2 1 5 | 1 2 3 2 | 5 17 | (-) 1357 | 0.003367 |
| 7 1 1 6 | 1 1 2 1 | 3 18 | (-) 1378 | 0.003814 |
| 1 1 7 6 | 2 3 1 1 | 20 20 | (-) 1441 | -0.003637 |
| 1 1 7 6 | 1 4 1 1 | 19 21 | (+) 1463 | -0.003239 |
| 1 1 7 6 | 1 4 1 1 | 19 21 | (-) 1463 | -0.003637 |
| 8 5 1 1 | 1 6 1 2 | 1 12 | (-) 1657 | -0.003620 |
| 8 5 1 1 | 1 5 1 3 | 1 17 | (-) 1722 | 0.005772 |
| 7 5 2 1 | 1 4 1 2 | 4 10 | (+) 1634 | 0.011165 |
| 7 5 2 1 | 1 4 1 2 | 4 10 | (-) 1634 | -0.010822 |
| 7 5 2 1 | 2 4 1 2 | 5 10 | (+) 1635 | -0.008983 |
| 7 5 2 1 | 2 4 1 2 | 5 10 | (-) 1635 | 0.011006 |
| 7 5 2 1 | 2 3 1 3 | 5 15 | (+) 1700 | -0.003890 |
| 7 5 2 1 | 2 3 1 3 | 5 15 | (-) 1700 | 0.007708 |
| 7 5 2 1 | 1 4 1 3 | 4 16 | (-) 1712 | 0.003790 |
| 7 5 2 1 | 2 5 1 3 | 5 17 | (-) 1726 | 0.007966 |
| 6 5 3 1 | 2 5 1 2 | 7 11 | (-) 1650 | 0.005772 |
| 6 5 3 1 | 1 3 1 3 | 6 15 | (-) 1701 | -0.003189 |
| 6 5 3 1 | 1 4 1 3 | 6 16 | (-) 1714 | 0.006534 |
| 6 5 3 1 | 1 5 1 3 | 6 17 | (-) 1727 | -0.003620 |
| 6 5 3 1 | 2 5 1 3 | 7 17 | (-) 1728 | 0.012060 |
| 4 5 5 1 | 1 5 1 3 | 8 17 | (-) 1729 | -0.004742 |
| 3 5 6 1 | 2 3 1 2 | 11 9 | (+) 1628 | -0.003890 |
| 3 5 6 1 | 2 3 1 2 | 11 9 | (-) 1628 | 0.007708 |
| 3 5 6 1 | 1 4 1 2 | 10 10 | (-) 1640 | 0.006534 |
| 3 5 6 1 | 2 5 1 2 | 11 11 | (-) 1654 | 0.012060 |
| 3 5 6 1 | 2 3 1 3 | 11 15 | (+) 1706 | 0.011165 |
| 3 5 6 1 | 2 3 1 3 | 11 15 | (-) 1706 | -0.010822 |
| 2 5 7 1 | 1 3 1 2 | 12 9 | (-) 1629 | -0.003189 |
| 2 5 7 1 | 1 4 1 2 | 12 10 | (-) 1642 | 0.003790 |
| 2 5 7 1 | 1 5 1 2 | 12 11 | (-) 1655 | -0.004742 |
| 2 5 7 1 | 2 5 1 2 | 13 11 | (-) 1656 | 0.007966 |
| 2 5 7 1 | 1 3 1 3 | 12 15 | (+) 1707 | -0.008983 |
| 2 5 7 1 | 1 3 1 3 | 12 15 | (-) 1707 | 0.011006 |
| 6 1 3 5 | 1 4 1 1 | 6 26 | (-) 1844 | -0.003769 |
| 6 1 3 5 | 2 5 1 1 | 7 27 | (-) 1858 | -0.003972 |
| 6 1 3 5 | 1 5 1 2 | 6 32 | (-) 1922 | 0.011135 |
| 6 1 3 5 | 2 5 1 2 | 7 32 | (-) 1923 | -0.005694 |
| 4 1 5 5 | 1 1 1 2 | 8 28 | (-) 1872 | -0.005465 |
| 4 1 5 5 | 1 1 2 2 | 9 28 | (-) 1873 | 0.003045 |
| 2 1 7 5 | 1 4 1 1 | 12 26 | (-) 1850 | 0.011135 |
| 2 1 7 5 | 2 4 1 1 | 13 26 | (-) 1851 | -0.005694 |
| 2 1 7 5 | 2 4 1 2 | 13 31 | (-) 1916 | -0.003769 |
| 2 1 7 5 | 1 5 1 2 | 12 32 | (-) 1928 | -0.003972 |
| 8 2 1 6 | 1 2 1 1 | 1 34 | (-) 1943 | 0.003045 |
| 2 2 7 6 | 2 1 1 1 | 13 33 | (-) 1942 | -0.005465 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9993
Printed all single excitations greater than 0.199442
Printed all double excitations greater than 0.002985
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.167682
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.174727 31.965935
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.174727
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.174544 31.960974
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.174544
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.174549 31.961100
Converged root to diff. -0.000005 for root 1 in 4 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -197.660643165814236
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 31.9611 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.9420 %
Double Excitation Contribution (+/-): 0.2119 % / 96.8462 %
||T1||/||T2|| : 0.1741
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 | | 0.119769 |
| 7 6 | 1 1 | 10 | | -0.119769 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 17 18 | (-) 408 | -0.933151 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9484
Printed all single excitations greater than 0.034304
Printed all double excitations greater than 0.197036
*******************************************************************************
--------------------------
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= 1.423959
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.0754146880 29.2635222593
2 1.3100442811 35.6481182638
3 1.4240948866 38.7515931095
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -197.759777310951478
@@ 5 2 -197.525147717864797
@@ 5 3 -197.411097112363763
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 29.2635 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8667 %
Double Excitation Contribution : 3.1333 %
||T1||/||T2|| : 5.5602
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 | | 0.949204 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 2 3 3 3 | 14 13 | 446 | 0.077764 |
| 5 1 1 1 | 3 3 3 3 | 15 13 | 447 | -0.040234 |
| 5 1 1 1 | 1 4 3 3 | 13 14 | 481 | -0.071014 |
| 2 1 6 1 | 2 3 1 3 | 34 13 | 466 | 0.036083 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9566
Printed all single excitations greater than 0.196842
Printed all double excitations greater than 0.035402
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 35.6481 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4952 %
Double Excitation Contribution : 2.5048 %
||T1||/||T2|| : 6.2389
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 | | -0.694642 |
| 3 7 | 1 1 | 35 | | 0.694642 |
+-----------------------------------------------------------------------------+
| 6 6 2 6 | 2 1 1 1 | 20 32 | 1136 | 0.047125 |
| 6 7 2 7 | 2 1 1 1 | 20 34 | 1208 | -0.047125 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9846
Printed all single excitations greater than 0.197479
Printed all double excitations greater than 0.031653
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 38.7516 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1207 %
Double Excitation Contribution : 3.8793 %
||T1||/||T2|| : 4.9778
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 | | 0.631127 |
| 3 7 | 1 1 | 35 | | 0.631127 |
| 5 1 | 1 3 | 13 | | -0.211105 |
| 5 1 | 2 3 | 14 | | -0.293321 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 4 3 1 3 | 4 13 | 436 | 0.042097 |
| 5 1 1 1 | 6 3 1 3 | 6 13 | 438 | 0.042097 |
| 6 6 2 6 | 2 1 1 1 | 20 32 | 1136 | -0.045852 |
| 6 7 2 7 | 2 1 1 1 | 20 34 | 1208 | -0.045852 |
| 2 1 5 2 | 2 1 2 1 | 17 7 | 1415 | 0.053966 |
| 4 1 6 3 | 1 1 1 1 | 18 8 | 1968 | 0.053966 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9700
Printed all single excitations greater than 0.196082
Printed all double excitations greater than 0.039392
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= 1.424095
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.075415 29.263522
2 1.310044 35.648120
3 1.424095 38.751595
Converged root to diff. -0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 3 -197.411097039748910
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 29.2635 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8667 %
Double Excitation Contribution : 3.1333 %
||T1||/||T2|| : 5.5602
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 | | 0.949204 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 2 3 3 3 | 14 13 | 446 | 0.077764 |
| 5 1 1 1 | 3 3 3 3 | 15 13 | 447 | -0.040234 |
| 5 1 1 1 | 1 4 3 3 | 13 14 | 481 | -0.071014 |
| 2 1 6 1 | 2 3 1 3 | 34 13 | 466 | 0.036083 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9566
Printed all single excitations greater than 0.196842
Printed all double excitations greater than 0.035402
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 35.6481 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4952 %
Double Excitation Contribution : 2.5048 %
||T1||/||T2|| : 6.2389
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 | | -0.694642 |
| 3 7 | 1 1 | 35 | | 0.694642 |
+-----------------------------------------------------------------------------+
| 6 6 2 6 | 2 1 1 1 | 20 32 | 1136 | 0.047125 |
| 6 7 2 7 | 2 1 1 1 | 20 34 | 1208 | -0.047125 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9846
Printed all single excitations greater than 0.197479
Printed all double excitations greater than 0.031653
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 38.7516 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1207 %
Double Excitation Contribution : 3.8793 %
||T1||/||T2|| : 4.9778
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 | | 0.631127 |
| 3 7 | 1 1 | 35 | | 0.631127 |
| 5 1 | 1 3 | 13 | | -0.211105 |
| 5 1 | 2 3 | 14 | | -0.293321 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 4 3 1 3 | 4 13 | 436 | 0.042097 |
| 5 1 1 1 | 6 3 1 3 | 6 13 | 438 | 0.042097 |
| 6 6 2 6 | 2 1 1 1 | 20 32 | 1136 | -0.045851 |
| 6 7 2 7 | 2 1 1 1 | 20 34 | 1208 | -0.045851 |
| 2 1 5 2 | 2 1 2 1 | 17 7 | 1415 | 0.053966 |
| 4 1 6 3 | 1 1 1 1 | 18 8 | 1968 | 0.053966 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9700
Printed all single excitations greater than 0.196082
Printed all double excitations greater than 0.039392
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= 1.310044
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.075447 29.264415
2 1.310036 35.647885
Converged root to diff. 0.000009 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 2 -197.525156300332782
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 29.2644 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8737 %
Double Excitation Contribution : 3.1263 %
||T1||/||T2|| : 5.5666
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 | | 0.949225 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 2 3 3 3 | 14 13 | 446 | 0.077604 |
| 5 1 1 1 | 3 3 3 3 | 15 13 | 447 | -0.040171 |
| 5 1 1 1 | 1 4 3 3 | 13 14 | 481 | -0.070922 |
| 2 1 6 1 | 2 3 1 3 | 34 13 | 466 | 0.036057 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9566
Printed all single excitations greater than 0.196849
Printed all double excitations greater than 0.035363
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 35.6479 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5035 %
Double Excitation Contribution : 2.4965 %
||T1||/||T2|| : 6.2495
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 | | -0.694680 |
| 3 7 | 1 1 | 35 | | 0.694680 |
+-----------------------------------------------------------------------------+
| 6 6 2 6 | 2 1 1 1 | 20 32 | 1136 | 0.047067 |
| 6 7 2 7 | 2 1 1 1 | 20 34 | 1208 | -0.047067 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9847
Printed all single excitations greater than 0.197488
Printed all double excitations greater than 0.031601
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.075447
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.075514 29.266225
Converged root to diff. -0.000067 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 1 -197.759677998337054
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 29.2662 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8872 %
Double Excitation Contribution : 3.1128 %
||T1||/||T2|| : 5.5790
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 | | 0.949265 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 2 3 3 3 | 14 13 | 446 | 0.077299 |
| 5 1 1 1 | 3 3 3 3 | 15 13 | 447 | -0.040047 |
| 5 1 1 1 | 1 4 3 3 | 13 14 | 481 | -0.070746 |
| 2 1 6 1 | 2 3 1 3 | 34 13 | 466 | 0.036005 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9565
Printed all single excitations greater than 0.196863
Printed all double excitations greater than 0.035286
*******************************************************************************
--------------------------
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= 1.263581
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.9319916692 25.3607833924
2 1.2032807034 32.7429335313
3 1.2634358520 34.3798383935
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -197.903200329669886
@@ 5 2 -197.631911295566226
@@ 5 3 -197.571756146913600
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 25.3608 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3367 %
Double Excitation Contribution (+/-): 0.1528 % / 0.5105 %
||T1||/||T2|| : 12.2373
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 | | 0.967700 |
| 5 1 | 2 3 | 14 | | -0.226484 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 2 3 3 3 | 14 13 | (-) 446 | 0.017696 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9940
Printed all single excitations greater than 0.199336
Printed all double excitations greater than 0.016289
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 32.7429 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3937 %
Double Excitation Contribution (+/-): 0.1714 % / 0.4349 %
||T1||/||T2|| : 12.8034
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 | | 0.681519 |
| 3 7 | 1 1 | 35 | | 0.681519 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 2 1 2 1 | 17 7 | (-) 1415 | 0.016739 |
| 4 1 6 3 | 1 1 1 1 | 18 8 | (-) 1968 | 0.016739 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9641
Printed all single excitations greater than 0.199393
Printed all double excitations greater than 0.015573
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 34.3798 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1993 %
Double Excitation Contribution (+/-): 0.1932 % / 0.6076 %
||T1||/||T2|| : 11.1304
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 | | 0.696159 |
| 3 7 | 1 1 | 35 | | -0.696159 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 2 1 2 1 | 17 7 | (-) 1415 | 0.021479 |
| 4 1 6 3 | 1 1 1 1 | 18 8 | (-) 1968 | -0.021479 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9850
Printed all single excitations greater than 0.199198
Printed all double excitations greater than 0.017897
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= 1.263436
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.931992 25.360783
2 1.203281 32.742932
3 1.263436 34.379836
Converged root to diff. 0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 3 -197.571756227551163
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 25.3608 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3367 %
Double Excitation Contribution (+/-): 0.1528 % / 0.5105 %
||T1||/||T2|| : 12.2373
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 | | 0.967700 |
| 5 1 | 2 3 | 14 | | -0.226484 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 2 3 3 3 | 14 13 | (-) 446 | 0.017696 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9940
Printed all single excitations greater than 0.199336
Printed all double excitations greater than 0.016289
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 32.7429 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3937 %
Double Excitation Contribution (+/-): 0.1714 % / 0.4349 %
||T1||/||T2|| : 12.8034
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 | | 0.681519 |
| 3 7 | 1 1 | 35 | | 0.681519 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 2 1 2 1 | 17 7 | (-) 1415 | 0.016739 |
| 4 1 6 3 | 1 1 1 1 | 18 8 | (-) 1968 | 0.016739 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9641
Printed all single excitations greater than 0.199393
Printed all double excitations greater than 0.015573
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 34.3798 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1993 %
Double Excitation Contribution (+/-): 0.1932 % / 0.6076 %
||T1||/||T2|| : 11.1304
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 | | 0.696159 |
| 3 7 | 1 1 | 35 | | -0.696159 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 2 1 2 1 | 17 7 | (-) 1415 | 0.021479 |
| 4 1 6 3 | 1 1 1 1 | 18 8 | (-) 1968 | -0.021479 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9850
Printed all single excitations greater than 0.199198
Printed all double excitations greater than 0.017897
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= 1.203281
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.932008 25.361226
2 1.203274 32.742755
Converged root to diff. 0.000006 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 2 -197.631917842208026
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 25.3612 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3371 %
Double Excitation Contribution (+/-): 0.1527 % / 0.5101 %
||T1||/||T2|| : 12.2417
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 | | 0.967709 |
| 5 1 | 2 3 | 14 | | -0.226457 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 2 3 3 3 | 14 13 | (-) 446 | 0.017681 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9940
Printed all single excitations greater than 0.199336
Printed all double excitations greater than 0.016283
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 32.7428 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3943 %
Double Excitation Contribution (+/-): 0.1712 % / 0.4345 %
||T1||/||T2|| : 12.8101
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 | | 0.681528 |
| 3 7 | 1 1 | 35 | | 0.681528 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 2 1 2 1 | 17 7 | (-) 1415 | 0.016730 |
| 4 1 6 3 | 1 1 1 1 | 18 8 | (-) 1968 | 0.016730 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9641
Printed all single excitations greater than 0.199393
Printed all double excitations greater than 0.015565
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.932008
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.932074 25.363031
Converged root to diff. -0.000066 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 1 -197.903117737768639
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 25.3630 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3393 %
Double Excitation Contribution (+/-): 0.1523 % / 0.5084 %
||T1||/||T2|| : 12.2615
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 | | 0.967770 |
| 5 1 | 2 3 | 14 | | -0.226241 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 2 3 3 3 | 14 13 | (-) 446 | 0.017602 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9940
Printed all single excitations greater than 0.199338
Printed all double excitations greater than 0.016257
*******************************************************************************
--------------------------
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= 1.464903
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.0152194997 27.6255278629
2 1.3403260013 36.4721257888
3 1.4650406405 39.8657837516
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -197.819972499250355
@@ 6 2 -197.494865997588164
@@ 6 3 -197.370151358429041
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 27.6255 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3994 %
Double Excitation Contribution : 5.6006 %
||T1||/||T2|| : 4.1055
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 | | 0.950200 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 5 1 2 3 | 11 5 | 155 | -0.075312 |
| 5 1 1 2 | 5 3 1 1 | 5 9 | 293 | 0.120426 |
| 1 1 5 2 | 1 3 2 1 | 28 9 | 316 | -0.069828 |
| 2 5 6 6 | 1 5 1 1 | 33 21 | 753 | -0.080516 |
| 5 8 1 7 | 1 1 2 1 | 7 23 | 799 | -0.053639 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9681
Printed all single excitations greater than 0.194319
Printed all double excitations greater than 0.047331
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 36.4721 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0728 %
Double Excitation Contribution : 3.9272 %
||T1||/||T2|| : 4.9460
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 | | 0.962581 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 5 3 1 1 | 5 9 | 293 | 0.054916 |
| 5 1 1 2 | 6 3 1 1 | 6 9 | 294 | 0.049520 |
| 1 5 5 6 | 1 5 1 1 | 23 21 | 743 | -0.045918 |
| 2 5 6 6 | 1 5 1 1 | 33 21 | 753 | 0.066951 |
| 6 5 1 5 | 2 3 3 2 | 6 28 | 1455 | -0.044041 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9698
Printed all single excitations greater than 0.196033
Printed all double excitations greater than 0.039634
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 39.8658 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3472 %
Double Excitation Contribution : 3.6528 %
||T1||/||T2|| : 5.1358
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 | | 0.955455 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 5 3 1 1 | 5 9 | 293 | -0.069885 |
| 5 1 1 2 | 6 3 1 1 | 6 9 | 294 | -0.046270 |
| 1 5 5 6 | 2 5 1 1 | 24 21 | 744 | -0.047322 |
| 1 5 6 5 | 1 4 1 2 | 18 29 | 1490 | -0.042717 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9612
Printed all single excitations greater than 0.196313
Printed all double excitations greater than 0.038224
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= 1.465041
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.015220 27.625529
2 1.340326 36.472128
3 1.465041 39.865785
Converged root to diff. -0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 3 -197.370151313384326
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 27.6255 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3994 %
Double Excitation Contribution : 5.6006 %
||T1||/||T2|| : 4.1055
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 | | 0.950200 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 5 1 2 3 | 11 5 | 155 | -0.075312 |
| 5 1 1 2 | 5 3 1 1 | 5 9 | 293 | 0.120426 |
| 1 1 5 2 | 1 3 2 1 | 28 9 | 316 | -0.069828 |
| 2 5 6 6 | 1 5 1 1 | 33 21 | 753 | -0.080516 |
| 5 8 1 7 | 1 1 2 1 | 7 23 | 799 | -0.053639 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9681
Printed all single excitations greater than 0.194319
Printed all double excitations greater than 0.047331
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 36.4721 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0728 %
Double Excitation Contribution : 3.9272 %
||T1||/||T2|| : 4.9460
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 | | 0.962581 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 5 3 1 1 | 5 9 | 293 | 0.054916 |
| 5 1 1 2 | 6 3 1 1 | 6 9 | 294 | 0.049520 |
| 1 5 5 6 | 1 5 1 1 | 23 21 | 743 | -0.045918 |
| 2 5 6 6 | 1 5 1 1 | 33 21 | 753 | 0.066951 |
| 6 5 1 5 | 2 3 3 2 | 6 28 | 1455 | -0.044041 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9698
Printed all single excitations greater than 0.196033
Printed all double excitations greater than 0.039634
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 39.8658 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3472 %
Double Excitation Contribution : 3.6528 %
||T1||/||T2|| : 5.1358
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 | | 0.955455 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 5 3 1 1 | 5 9 | 293 | -0.069885 |
| 5 1 1 2 | 6 3 1 1 | 6 9 | 294 | -0.046270 |
| 1 5 5 6 | 2 5 1 1 | 24 21 | 744 | -0.047322 |
| 1 5 6 5 | 1 4 1 2 | 18 29 | 1490 | -0.042717 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9612
Printed all single excitations greater than 0.196313
Printed all double excitations greater than 0.038224
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= 1.340326
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.015217 27.625470
2 1.340294 36.471264
Converged root to diff. 0.000032 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 2 -197.494897658895155
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 27.6255 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4234 %
Double Excitation Contribution : 5.5766 %
||T1||/||T2|| : 4.1148
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 | | 0.950347 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 5 1 2 3 | 11 5 | 155 | -0.075220 |
| 5 1 1 2 | 5 3 1 1 | 5 9 | 293 | 0.119927 |
| 1 1 5 2 | 1 3 2 1 | 28 9 | 316 | -0.069683 |
| 2 5 6 6 | 1 5 1 1 | 33 21 | 753 | -0.080329 |
| 5 8 1 7 | 1 1 2 1 | 7 23 | 799 | -0.053503 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9682
Printed all single excitations greater than 0.194343
Printed all double excitations greater than 0.047230
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 36.4713 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0938 %
Double Excitation Contribution : 3.9062 %
||T1||/||T2|| : 4.9598
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 | | 0.962688 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 5 3 1 1 | 5 9 | 293 | 0.054365 |
| 5 1 1 2 | 6 3 1 1 | 6 9 | 294 | 0.049412 |
| 1 5 5 6 | 1 5 1 1 | 23 21 | 743 | -0.045845 |
| 2 5 6 6 | 1 5 1 1 | 33 21 | 753 | 0.066598 |
| 6 5 1 5 | 2 3 3 2 | 6 28 | 1455 | -0.044007 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9699
Printed all single excitations greater than 0.196055
Printed all double excitations greater than 0.039528
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.015217
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.015217 27.625447
Converged root to diff. 0.000001 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 1 -197.819975466635157
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 27.6254 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4808 %
Double Excitation Contribution : 5.5192 %
||T1||/||T2|| : 4.1375
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 | | 0.950704 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 5 1 2 3 | 11 5 | 155 | -0.075003 |
| 5 1 1 2 | 5 3 1 1 | 5 9 | 293 | 0.118736 |
| 1 1 5 2 | 1 3 2 1 | 28 9 | 316 | -0.069347 |
| 2 5 6 6 | 1 5 1 1 | 33 21 | 753 | -0.079865 |
| 5 8 1 7 | 1 1 2 1 | 7 23 | 799 | -0.053191 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9683
Printed all single excitations greater than 0.194402
Printed all double excitations greater than 0.046986
*******************************************************************************
--------------------------
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= 1.415010
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.9582264694 26.0746686183
2 1.3283813339 36.1470948537
3 1.4151536230 38.5082889507
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -197.876965529544151
@@ 6 2 -197.506810665033299
@@ 6 3 -197.420038375948565
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 26.0747 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7546 %
Double Excitation Contribution (+/-): 0.1975 % / 1.0479 %
||T1||/||T2|| : 8.9048
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 | | 0.966731 |
| 5 2 | 2 1 | 8 | | -0.218238 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 5 3 1 1 | 5 9 | (-) 293 | 0.048832 |
| 1 1 5 2 | 1 3 2 1 | 28 9 | (-) 316 | -0.033924 |
| 3 4 7 3 | 1 1 1 1 | 35 12 | (-) 431 | -0.024824 |
| 2 5 6 6 | 1 5 1 1 | 33 21 | (-) 753 | -0.037361 |
| 5 8 1 7 | 1 1 2 1 | 7 23 | (-) 799 | -0.027824 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9942
Printed all single excitations greater than 0.198751
Printed all double excitations greater than 0.022320
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 36.1471 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9639 %
Double Excitation Contribution (+/-): 0.2040 % / 0.8321 %
||T1||/||T2|| : 9.7734
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 | | 0.978167 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 5 3 1 1 | 5 9 | (-) 293 | 0.028052 |
| 5 1 1 2 | 6 3 1 1 | 6 9 | (-) 294 | 0.027828 |
| 2 1 5 1 | 1 5 1 2 | 14 10 | (+) 1049 | -0.021081 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9792
Printed all single excitations greater than 0.198961
Printed all double excitations greater than 0.020357
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 38.5083 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8607 %
Double Excitation Contribution (+/-): 0.2568 % / 0.8825 %
||T1||/||T2|| : 9.3151
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 | | 0.961702 |
| 5 2 | 2 1 | 8 | | 0.204040 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 5 3 1 1 | 5 9 | (-) 293 | -0.047154 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9842
Printed all single excitations greater than 0.198857
Printed all double excitations greater than 0.021348
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= 1.415154
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.958227 26.074672
2 1.328381 36.147099
3 1.415154 38.508292
Converged root to diff. -0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 3 -197.420038266405101
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 26.0747 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7546 %
Double Excitation Contribution (+/-): 0.1975 % / 1.0479 %
||T1||/||T2|| : 8.9048
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 | | 0.966731 |
| 5 2 | 2 1 | 8 | | -0.218238 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 5 3 1 1 | 5 9 | (-) 293 | 0.048832 |
| 1 1 5 2 | 1 3 2 1 | 28 9 | (-) 316 | -0.033924 |
| 3 4 7 3 | 1 1 1 1 | 35 12 | (-) 431 | -0.024824 |
| 2 5 6 6 | 1 5 1 1 | 33 21 | (-) 753 | -0.037361 |
| 5 8 1 7 | 1 1 2 1 | 7 23 | (-) 799 | -0.027824 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9942
Printed all single excitations greater than 0.198751
Printed all double excitations greater than 0.022320
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 36.1471 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9639 %
Double Excitation Contribution (+/-): 0.2040 % / 0.8321 %
||T1||/||T2|| : 9.7734
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 | | 0.978167 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 5 3 1 1 | 5 9 | (-) 293 | 0.028052 |
| 5 1 1 2 | 6 3 1 1 | 6 9 | (-) 294 | 0.027828 |
| 2 1 5 1 | 1 5 1 2 | 14 10 | (+) 1049 | -0.021081 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9792
Printed all single excitations greater than 0.198961
Printed all double excitations greater than 0.020357
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 38.5083 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8607 %
Double Excitation Contribution (+/-): 0.2568 % / 0.8825 %
||T1||/||T2|| : 9.3151
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 | | 0.961702 |
| 5 2 | 2 1 | 8 | | 0.204040 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 5 3 1 1 | 5 9 | (-) 293 | -0.047154 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9842
Printed all single excitations greater than 0.198857
Printed all double excitations greater than 0.021348
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= 1.328381
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.958216 26.074392
2 1.328357 36.146424
Converged root to diff. 0.000025 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 2 -197.506835328805181
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 26.0744 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7581 %
Double Excitation Contribution (+/-): 0.1972 % / 1.0447 %
||T1||/||T2|| : 8.9175
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 | | 0.966769 |
| 5 2 | 2 1 | 8 | | -0.218141 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 5 3 1 1 | 5 9 | (-) 293 | 0.048665 |
| 1 1 5 2 | 1 3 2 1 | 28 9 | (-) 316 | -0.033874 |
| 3 4 7 3 | 1 1 1 1 | 35 12 | (-) 431 | -0.024808 |
| 2 5 6 6 | 1 5 1 1 | 33 21 | (-) 753 | -0.037299 |
| 5 8 1 7 | 1 1 2 1 | 7 23 | (-) 799 | -0.027783 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9942
Printed all single excitations greater than 0.198754
Printed all double excitations greater than 0.022288
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 36.1464 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9676 %
Double Excitation Contribution (+/-): 0.2036 % / 0.8288 %
||T1||/||T2|| : 9.7909
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 | | 0.978203 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 5 3 1 1 | 5 9 | (-) 293 | 0.027789 |
| 5 1 1 2 | 6 3 1 1 | 6 9 | (-) 294 | 0.027798 |
| 2 1 5 1 | 1 5 1 2 | 14 10 | (+) 1049 | -0.021052 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9792
Printed all single excitations greater than 0.198965
Printed all double excitations greater than 0.020321
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.958216
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.958182 26.073471
Converged root to diff. 0.000034 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 1 -197.877009552816759
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 26.0735 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7718 %
Double Excitation Contribution (+/-): 0.1963 % / 1.0319 %
||T1||/||T2|| : 8.9678
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 | | 0.966928 |
| 5 2 | 2 1 | 8 | | -0.217725 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 5 3 1 1 | 5 9 | (-) 293 | 0.047994 |
| 1 1 5 2 | 1 3 2 1 | 28 9 | (-) 316 | -0.033671 |
| 3 4 7 3 | 1 1 1 1 | 35 12 | (-) 431 | -0.024748 |
| 2 5 6 6 | 1 5 1 1 | 33 21 | (-) 753 | -0.037051 |
| 5 8 1 7 | 1 1 2 1 | 7 23 | (-) 799 | -0.027586 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9943
Printed all single excitations greater than 0.198768
Printed all double excitations greater than 0.022165
*******************************************************************************
--------------------------
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= 1.464903
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.0152194997 27.6255278629
2 1.3403260013 36.4721257888
3 1.4650406405 39.8657837516
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -197.819972499250355
@@ 7 2 -197.494865997588164
@@ 7 3 -197.370151358429041
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 27.6255 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3994 %
Double Excitation Contribution : 5.6006 %
||T1||/||T2|| : 4.1055
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 | | 0.950200 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 6 1 2 3 | 12 5 | 156 | -0.075312 |
| 5 1 1 3 | 6 2 1 1 | 6 9 | 294 | 0.120426 |
| 1 1 5 3 | 2 2 2 1 | 29 9 | 317 | -0.069828 |
| 5 5 1 7 | 2 6 2 1 | 8 23 | 800 | -0.080516 |
| 2 5 6 7 | 2 4 1 1 | 34 21 | 754 | -0.053639 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9681
Printed all single excitations greater than 0.194319
Printed all double excitations greater than 0.047331
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 36.4721 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0728 %
Double Excitation Contribution : 3.9272 %
||T1||/||T2|| : 4.9460
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 | | 0.962581 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 2 1 1 | 6 9 | 294 | 0.054916 |
| 5 1 1 3 | 1 2 2 1 | 7 9 | 295 | 0.049520 |
| 5 5 1 7 | 2 6 2 1 | 8 23 | 800 | 0.066951 |
| 2 5 6 7 | 2 5 1 1 | 34 22 | 790 | -0.045918 |
| 1 5 7 5 | 2 4 1 2 | 20 29 | 1791 | -0.044041 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9698
Printed all single excitations greater than 0.196033
Printed all double excitations greater than 0.039634
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 39.8658 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3472 %
Double Excitation Contribution : 3.6528 %
||T1||/||T2|| : 5.1358
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 | | 0.955455 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 2 1 1 | 6 9 | 294 | -0.069885 |
| 5 1 1 3 | 1 2 2 1 | 7 9 | 295 | -0.046270 |
| 3 5 7 7 | 1 5 1 1 | 35 22 | 791 | -0.047322 |
| 5 5 3 5 | 2 6 1 2 | 9 31 | 1826 | -0.042717 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9612
Printed all single excitations greater than 0.196313
Printed all double excitations greater than 0.038224
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= 1.465041
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.015220 27.625529
2 1.340326 36.472128
3 1.465041 39.865785
Converged root to diff. -0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 3 -197.370151313384326
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 27.6255 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3994 %
Double Excitation Contribution : 5.6006 %
||T1||/||T2|| : 4.1055
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 | | 0.950200 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 6 1 2 3 | 12 5 | 156 | -0.075312 |
| 5 1 1 3 | 6 2 1 1 | 6 9 | 294 | 0.120426 |
| 1 1 5 3 | 2 2 2 1 | 29 9 | 317 | -0.069828 |
| 5 5 1 7 | 2 6 2 1 | 8 23 | 800 | -0.080516 |
| 2 5 6 7 | 2 4 1 1 | 34 21 | 754 | -0.053639 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9681
Printed all single excitations greater than 0.194319
Printed all double excitations greater than 0.047331
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 36.4721 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0728 %
Double Excitation Contribution : 3.9272 %
||T1||/||T2|| : 4.9460
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 | | 0.962581 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 2 1 1 | 6 9 | 294 | 0.054916 |
| 5 1 1 3 | 1 2 2 1 | 7 9 | 295 | 0.049520 |
| 5 5 1 7 | 2 6 2 1 | 8 23 | 800 | 0.066951 |
| 2 5 6 7 | 2 5 1 1 | 34 22 | 790 | -0.045918 |
| 1 5 7 5 | 2 4 1 2 | 20 29 | 1791 | -0.044041 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9698
Printed all single excitations greater than 0.196033
Printed all double excitations greater than 0.039634
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 39.8658 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3472 %
Double Excitation Contribution : 3.6528 %
||T1||/||T2|| : 5.1358
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 | | 0.955455 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 2 1 1 | 6 9 | 294 | -0.069885 |
| 5 1 1 3 | 1 2 2 1 | 7 9 | 295 | -0.046270 |
| 3 5 7 7 | 1 5 1 1 | 35 22 | 791 | -0.047322 |
| 5 5 3 5 | 2 6 1 2 | 9 31 | 1826 | -0.042717 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9612
Printed all single excitations greater than 0.196313
Printed all double excitations greater than 0.038224
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= 1.340326
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.015217 27.625470
2 1.340294 36.471264
Converged root to diff. 0.000032 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 2 -197.494897658895155
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 27.6255 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4234 %
Double Excitation Contribution : 5.5766 %
||T1||/||T2|| : 4.1148
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 | | 0.950347 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 6 1 2 3 | 12 5 | 156 | -0.075220 |
| 5 1 1 3 | 6 2 1 1 | 6 9 | 294 | 0.119927 |
| 1 1 5 3 | 2 2 2 1 | 29 9 | 317 | -0.069683 |
| 5 5 1 7 | 2 6 2 1 | 8 23 | 800 | -0.080329 |
| 2 5 6 7 | 2 4 1 1 | 34 21 | 754 | -0.053503 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9682
Printed all single excitations greater than 0.194343
Printed all double excitations greater than 0.047230
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 36.4713 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0938 %
Double Excitation Contribution : 3.9062 %
||T1||/||T2|| : 4.9598
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 | | 0.962688 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 2 1 1 | 6 9 | 294 | 0.054365 |
| 5 1 1 3 | 1 2 2 1 | 7 9 | 295 | 0.049412 |
| 5 5 1 7 | 2 6 2 1 | 8 23 | 800 | 0.066598 |
| 2 5 6 7 | 2 5 1 1 | 34 22 | 790 | -0.045845 |
| 1 5 7 5 | 2 4 1 2 | 20 29 | 1791 | -0.044007 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9699
Printed all single excitations greater than 0.196055
Printed all double excitations greater than 0.039528
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.015217
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.015217 27.625447
Converged root to diff. 0.000001 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 1 -197.819975466635157
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 27.6254 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4808 %
Double Excitation Contribution : 5.5192 %
||T1||/||T2|| : 4.1375
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 | | 0.950704 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 6 1 2 3 | 12 5 | 156 | -0.075003 |
| 5 1 1 3 | 6 2 1 1 | 6 9 | 294 | 0.118736 |
| 1 1 5 3 | 2 2 2 1 | 29 9 | 317 | -0.069347 |
| 5 5 1 7 | 2 6 2 1 | 8 23 | 800 | -0.079865 |
| 2 5 6 7 | 2 4 1 1 | 34 21 | 754 | -0.053191 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9683
Printed all single excitations greater than 0.194402
Printed all double excitations greater than 0.046986
*******************************************************************************
--------------------------
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= 1.415010
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.9582264694 26.0746686183
2 1.3283813339 36.1470948537
3 1.4151536230 38.5082889507
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -197.876965529544151
@@ 7 2 -197.506810665033299
@@ 7 3 -197.420038375948565
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 26.0747 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7546 %
Double Excitation Contribution (+/-): 0.1975 % / 1.0479 %
||T1||/||T2|| : 8.9048
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 | | 0.966731 |
| 5 3 | 2 1 | 9 | | -0.218238 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 2 1 1 | 6 9 | (-) 294 | 0.048832 |
| 1 1 5 3 | 2 2 2 1 | 29 9 | (-) 317 | -0.033924 |
| 5 7 1 5 | 4 2 2 1 | 10 14 | (-) 478 | -0.024824 |
| 5 5 1 7 | 2 6 2 1 | 8 23 | (-) 800 | -0.037361 |
| 2 5 6 7 | 2 4 1 1 | 34 21 | (-) 754 | -0.027824 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9942
Printed all single excitations greater than 0.198751
Printed all double excitations greater than 0.022320
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 36.1471 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9639 %
Double Excitation Contribution (+/-): 0.2040 % / 0.8321 %
||T1||/||T2|| : 9.7734
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 | | 0.978167 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 2 1 1 | 6 9 | (-) 294 | 0.028052 |
| 5 1 1 3 | 1 2 2 1 | 7 9 | (-) 295 | 0.027828 |
| 7 1 1 1 | 1 2 2 3 | 3 12 | (+) 1383 | -0.021081 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9792
Printed all single excitations greater than 0.198961
Printed all double excitations greater than 0.020357
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 38.5083 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8607 %
Double Excitation Contribution (+/-): 0.2568 % / 0.8825 %
||T1||/||T2|| : 9.3151
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 | | 0.961702 |
| 5 3 | 2 1 | 9 | | 0.204040 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 2 1 1 | 6 9 | (-) 294 | -0.047154 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9842
Printed all single excitations greater than 0.198857
Printed all double excitations greater than 0.021348
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= 1.415154
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.958227 26.074672
2 1.328381 36.147099
3 1.415154 38.508292
Converged root to diff. -0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 3 -197.420038266405101
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 26.0747 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7546 %
Double Excitation Contribution (+/-): 0.1975 % / 1.0479 %
||T1||/||T2|| : 8.9048
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 | | 0.966731 |
| 5 3 | 2 1 | 9 | | -0.218238 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 2 1 1 | 6 9 | (-) 294 | 0.048832 |
| 1 1 5 3 | 2 2 2 1 | 29 9 | (-) 317 | -0.033924 |
| 5 7 1 5 | 4 2 2 1 | 10 14 | (-) 478 | -0.024824 |
| 5 5 1 7 | 2 6 2 1 | 8 23 | (-) 800 | -0.037361 |
| 2 5 6 7 | 2 4 1 1 | 34 21 | (-) 754 | -0.027824 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9942
Printed all single excitations greater than 0.198751
Printed all double excitations greater than 0.022320
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 36.1471 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9639 %
Double Excitation Contribution (+/-): 0.2040 % / 0.8321 %
||T1||/||T2|| : 9.7734
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 | | 0.978167 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 2 1 1 | 6 9 | (-) 294 | 0.028052 |
| 5 1 1 3 | 1 2 2 1 | 7 9 | (-) 295 | 0.027828 |
| 7 1 1 1 | 1 2 2 3 | 3 12 | (+) 1383 | -0.021081 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9792
Printed all single excitations greater than 0.198961
Printed all double excitations greater than 0.020357
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 38.5083 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8607 %
Double Excitation Contribution (+/-): 0.2568 % / 0.8825 %
||T1||/||T2|| : 9.3151
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 | | 0.961702 |
| 5 3 | 2 1 | 9 | | 0.204040 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 2 1 1 | 6 9 | (-) 294 | -0.047154 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9842
Printed all single excitations greater than 0.198857
Printed all double excitations greater than 0.021348
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= 1.328381
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.958216 26.074392
2 1.328357 36.146424
Converged root to diff. 0.000025 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 2 -197.506835328805181
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 26.0744 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7581 %
Double Excitation Contribution (+/-): 0.1972 % / 1.0447 %
||T1||/||T2|| : 8.9175
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 | | 0.966769 |
| 5 3 | 2 1 | 9 | | -0.218141 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 2 1 1 | 6 9 | (-) 294 | 0.048665 |
| 1 1 5 3 | 2 2 2 1 | 29 9 | (-) 317 | -0.033874 |
| 5 7 1 5 | 4 2 2 1 | 10 14 | (-) 478 | -0.024808 |
| 5 5 1 7 | 2 6 2 1 | 8 23 | (-) 800 | -0.037299 |
| 2 5 6 7 | 2 4 1 1 | 34 21 | (-) 754 | -0.027783 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9942
Printed all single excitations greater than 0.198754
Printed all double excitations greater than 0.022288
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 36.1464 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9676 %
Double Excitation Contribution (+/-): 0.2036 % / 0.8288 %
||T1||/||T2|| : 9.7909
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 | | 0.978203 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 2 1 1 | 6 9 | (-) 294 | 0.027789 |
| 5 1 1 3 | 1 2 2 1 | 7 9 | (-) 295 | 0.027798 |
| 7 1 1 1 | 1 2 2 3 | 3 12 | (+) 1383 | -0.021052 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9792
Printed all single excitations greater than 0.198965
Printed all double excitations greater than 0.020321
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.958216
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.958182 26.073471
Converged root to diff. 0.000034 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 1 -197.877009552816759
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 26.0735 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7718 %
Double Excitation Contribution (+/-): 0.1963 % / 1.0319 %
||T1||/||T2|| : 8.9678
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 | | 0.966928 |
| 5 3 | 2 1 | 9 | | -0.217725 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 2 1 1 | 6 9 | (-) 294 | 0.047994 |
| 1 1 5 3 | 2 2 2 1 | 29 9 | (-) 317 | -0.033671 |
| 5 7 1 5 | 4 2 2 1 | 10 14 | (-) 478 | -0.024748 |
| 5 5 1 7 | 2 6 2 1 | 8 23 | (-) 800 | -0.037051 |
| 2 5 6 7 | 2 4 1 1 | 34 21 | (-) 754 | -0.027586 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9943
Printed all single excitations greater than 0.198768
Printed all double excitations greater than 0.022165
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1994
Converging for 3 roots.
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 8
MULTIPLICITY 1
CC3 excitation energies with Omega= 1.605848
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.3032797022 35.4640447095
2 1.3100619057 35.6485978544
3 1.4999790512 40.8165062688
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -197.531912296721543
@@ 8 2 -197.525130093234253
@@ 8 3 -197.335212947730497
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 35.4640 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0535 %
Double Excitation Contribution : 2.9465 %
||T1||/||T2|| : 5.7392
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 | | 0.692371 |
| 3 6 | 1 1 | 10 | | -0.692371 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 1 1 1 1 | 18 7 | 624 | 0.057264 |
| 3 1 5 2 | 2 2 2 1 | 17 8 | 1175 | -0.057264 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9825
Printed all single excitations greater than 0.197031
Printed all double excitations greater than 0.034331
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 35.6486 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4809 %
Double Excitation Contribution : 2.5191 %
||T1||/||T2|| : 6.2207
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 | | 0.694576 |
| 3 6 | 1 1 | 10 | | 0.694577 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 4 1 2 3 | 10 3 | 82 | -0.019717 |
| 5 4 1 1 | 6 1 2 3 | 12 3 | 84 | -0.019717 |
| 5 4 1 1 | 4 1 3 3 | 16 3 | 88 | 0.013060 |
| 5 4 1 1 | 6 1 3 3 | 18 3 | 90 | 0.013060 |
| 1 4 5 1 | 1 1 1 3 | 23 3 | 95 | 0.008237 |
| 1 4 5 1 | 3 1 1 3 | 25 3 | 97 | 0.008237 |
| 1 4 5 1 | 2 1 2 3 | 29 3 | 101 | -0.006703 |
| 1 4 5 1 | 4 1 2 3 | 31 3 | 103 | -0.006703 |
| 3 4 7 1 | 2 1 1 3 | 36 3 | 108 | 0.006926 |
| 5 3 1 2 | 2 1 1 1 | 2 4 | 110 | 0.006926 |
| 5 3 1 2 | 4 2 3 1 | 16 5 | 160 | 0.028510 |
| 5 3 1 2 | 6 2 3 1 | 18 5 | 162 | 0.028510 |
| 7 3 3 2 | 2 2 1 1 | 22 5 | 166 | -0.026962 |
| 1 3 5 2 | 2 2 1 1 | 24 5 | 168 | -0.026962 |
| 1 3 5 2 | 2 2 2 1 | 29 5 | 173 | -0.027018 |
| 1 3 5 2 | 4 2 2 1 | 31 5 | 175 | -0.027018 |
| 3 3 7 2 | 1 2 1 1 | 35 5 | 179 | 0.018134 |
| 5 2 1 3 | 1 1 1 1 | 1 6 | 181 | 0.018134 |
| 7 2 3 3 | 2 2 1 1 | 22 7 | 238 | -0.017653 |
| 1 2 5 3 | 2 2 1 1 | 24 7 | 240 | -0.013433 |
| 1 2 5 3 | 3 2 2 1 | 30 7 | 246 | 0.007157 |
| 5 8 1 5 | 6 1 2 1 | 12 8 | 264 | -0.013433 |
| 5 8 1 5 | 2 1 3 1 | 14 8 | 266 | -0.017653 |
| 5 8 1 5 | 6 1 3 1 | 18 8 | 270 | 0.007157 |
| 5 7 1 6 | 2 2 2 1 | 8 11 | 368 | -0.013927 |
| 5 7 1 6 | 4 2 2 1 | 10 11 | 370 | -0.013927 |
| 5 7 1 6 | 2 2 3 1 | 14 11 | 374 | 0.006536 |
| 5 7 1 6 | 4 2 3 1 | 16 11 | 376 | 0.006536 |
| 5 6 1 7 | 1 2 1 1 | 1 13 | 433 | 0.011434 |
| 5 6 1 7 | 3 2 1 1 | 3 13 | 435 | 0.009128 |
| 5 6 1 7 | 1 2 2 1 | 7 13 | 439 | -0.007114 |
| 5 6 1 7 | 3 2 2 1 | 9 13 | 441 | -0.009290 |
| 5 6 1 7 | 2 2 3 1 | 14 13 | 446 | -0.024682 |
| 5 6 1 7 | 4 2 3 1 | 16 13 | 448 | -0.031231 |
| 6 6 2 7 | 2 2 1 1 | 20 13 | 452 | 0.010448 |
| 7 6 3 7 | 2 2 1 1 | 22 13 | 454 | 0.008729 |
| 1 6 5 7 | 2 1 1 1 | 24 12 | 420 | -0.031231 |
| 1 6 5 7 | 4 1 1 1 | 26 12 | 422 | -0.024682 |
| 1 6 5 7 | 3 1 2 1 | 30 12 | 426 | 0.008729 |
| 1 6 5 7 | 5 1 2 1 | 32 12 | 428 | 0.010448 |
| 1 6 5 7 | 5 2 1 1 | 27 13 | 459 | 0.009128 |
| 1 6 5 7 | 2 2 2 1 | 29 13 | 461 | 0.011434 |
| 2 6 6 7 | 1 2 1 1 | 33 13 | 465 | -0.009290 |
| 3 6 7 7 | 1 2 1 1 | 35 13 | 467 | -0.007114 |
| 6 4 1 2 | 1 1 2 1 | 3 7 | 609 | -0.009358 |
| 1 4 6 2 | 1 1 1 1 | 18 7 | 624 | 0.023560 |
| 1 4 6 2 | 2 1 1 1 | 19 7 | 625 | -0.009969 |
| 1 4 6 2 | 3 1 1 1 | 20 7 | 626 | -0.007317 |
| 1 1 6 3 | 1 1 1 1 | 18 8 | 647 | -0.009777 |
| 6 7 1 5 | 1 2 2 2 | 3 16 | 816 | -0.007590 |
| 6 7 1 5 | 2 2 3 2 | 6 16 | 819 | 0.011633 |
| 5 7 2 5 | 1 2 1 2 | 7 16 | 820 | 0.009795 |
| 5 7 2 5 | 4 2 1 2 | 10 16 | 823 | 0.009785 |
| 2 7 5 5 | 2 2 2 2 | 17 16 | 830 | 0.008404 |
| 1 7 6 5 | 1 2 1 2 | 18 16 | 831 | -0.010665 |
| 1 7 6 5 | 4 2 1 2 | 21 16 | 834 | -0.012040 |
| 6 8 1 6 | 1 1 3 1 | 5 17 | 841 | 0.006945 |
| 6 5 1 7 | 2 2 3 1 | 6 19 | 888 | -0.007896 |
| 6 5 1 7 | 1 3 2 1 | 3 20 | 908 | -0.008252 |
| 5 5 2 7 | 1 2 1 1 | 7 19 | 889 | -0.007898 |
| 5 5 2 7 | 2 2 1 1 | 8 19 | 890 | -0.007461 |
| 5 5 2 7 | 4 2 1 1 | 10 19 | 892 | -0.007721 |
| 2 5 5 7 | 2 2 2 1 | 17 19 | 899 | -0.009358 |
| 1 5 6 7 | 1 1 1 1 | 18 18 | 877 | 0.021192 |
| 1 5 6 7 | 2 1 1 1 | 19 18 | 878 | -0.008861 |
| 1 5 6 7 | 1 2 1 1 | 18 19 | 900 | 0.021715 |
| 1 5 6 7 | 2 2 1 1 | 19 19 | 901 | -0.007249 |
| 1 5 6 7 | 1 4 1 1 | 18 21 | 946 | -0.007747 |
| 1 5 6 7 | 1 6 1 1 | 18 23 | 992 | -0.006790 |
| 7 1 1 2 | 1 2 2 1 | 3 8 | 1161 | -0.009358 |
| 3 1 5 2 | 2 2 2 1 | 17 8 | 1175 | 0.023560 |
| 3 1 5 2 | 2 3 2 1 | 17 9 | 1198 | -0.009777 |
| 4 1 6 2 | 1 2 1 1 | 18 8 | 1176 | -0.009969 |
| 1 1 7 2 | 1 2 1 1 | 19 8 | 1177 | -0.007317 |
| 7 6 1 5 | 1 2 2 2 | 3 16 | 1345 | -0.007590 |
| 7 6 1 5 | 2 2 3 2 | 6 16 | 1348 | 0.011633 |
| 5 6 3 5 | 2 2 1 2 | 9 16 | 1351 | -0.009785 |
| 5 6 3 5 | 5 2 1 2 | 12 16 | 1354 | 0.009795 |
| 3 6 5 5 | 2 2 2 2 | 17 16 | 1359 | -0.010665 |
| 1 6 7 5 | 2 2 1 2 | 20 16 | 1362 | 0.012040 |
| 1 6 7 5 | 5 2 1 2 | 23 16 | 1365 | 0.008404 |
| 7 5 1 6 | 1 1 3 1 | 5 17 | 1370 | 0.006945 |
| 7 5 1 6 | 2 4 3 1 | 6 20 | 1440 | -0.007896 |
| 7 5 1 6 | 1 5 2 1 | 3 21 | 1460 | 0.008252 |
| 8 5 2 6 | 1 4 1 1 | 7 20 | 1441 | -0.007461 |
| 5 5 3 6 | 2 4 1 1 | 9 20 | 1443 | 0.007721 |
| 5 5 3 6 | 5 4 1 1 | 12 20 | 1446 | -0.007898 |
| 3 5 5 6 | 2 2 2 1 | 17 18 | 1405 | -0.006790 |
| 3 5 5 6 | 2 3 2 1 | 17 19 | 1428 | 0.021192 |
| 3 5 5 6 | 2 4 2 1 | 17 20 | 1451 | 0.021715 |
| 3 5 5 6 | 2 6 2 1 | 17 22 | 1497 | -0.007747 |
| 4 5 6 6 | 1 3 1 1 | 18 19 | 1429 | -0.008861 |
| 4 5 6 6 | 1 4 1 1 | 18 20 | 1452 | -0.007249 |
| 1 5 7 6 | 5 4 1 1 | 23 20 | 1457 | -0.009358 |
| 8 5 1 5 | 1 1 2 2 | 2 26 | 1853 | -0.008926 |
| 8 5 1 5 | 1 6 3 2 | 3 31 | 1919 | 0.007093 |
| 7 5 2 5 | 1 2 1 2 | 4 27 | 1868 | -0.006708 |
| 6 5 3 5 | 1 1 1 2 | 6 26 | 1857 | -0.021514 |
| 6 5 3 5 | 1 2 1 2 | 6 27 | 1870 | 0.008143 |
| 6 5 3 5 | 2 6 1 2 | 7 31 | 1923 | -0.008926 |
| 4 5 5 5 | 1 1 1 2 | 8 26 | 1859 | -0.017028 |
| 4 5 5 5 | 1 2 2 2 | 9 27 | 1873 | -0.020374 |
| 3 5 6 5 | 2 6 1 1 | 11 25 | 1849 | -0.007093 |
| 3 5 6 5 | 2 2 1 2 | 11 27 | 1875 | -0.011788 |
| 3 5 6 5 | 2 6 1 2 | 11 31 | 1927 | -0.017028 |
| 2 5 7 5 | 2 6 1 2 | 13 31 | 1929 | -0.021514 |
| 8 6 1 6 | 1 2 1 1 | 1 33 | 1943 | -0.011788 |
| 8 6 1 6 | 1 2 3 1 | 3 33 | 1945 | -0.020374 |
| 4 6 5 6 | 1 1 2 1 | 9 32 | 1938 | -0.006708 |
| 3 6 6 6 | 2 1 1 1 | 11 32 | 1940 | -0.008143 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9934
Printed all single excitations greater than 0.197465
Printed all double excitations greater than 0.006349
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 40.8165 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.1168 %
Double Excitation Contribution : 98.8832 %
||T1||/||T2|| : 0.1063
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 | | 0.060812 |
| 3 6 | 1 1 | 10 | | -0.060812 |
| 6 3 | 1 1 | 6 | | 0.042174 |
| 7 2 | 1 1 | 4 | | -0.042174 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 1 1 1 1 | 18 7 | 624 | -0.671108 |
| 3 1 5 2 | 2 2 2 1 | 17 8 | 1175 | 0.671108 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9548
Printed all single excitations greater than 0.021136
Printed all double excitations greater than 0.198880
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= 1.499979
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.303276 35.463955
2 1.310051 35.648313
3 1.501826 40.866765
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= 1.501826
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.303277 35.463971
2 1.310052 35.648332
3 1.501794 40.865905
Converged root to diff. 0.000032 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 3 -197.333397594769366
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 35.4640 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0721 %
Double Excitation Contribution : 2.9279 %
||T1||/||T2|| : 5.7580
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 | | 0.692445 |
| 3 6 | 1 1 | 10 | | -0.692445 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 1 1 1 1 | 18 7 | 624 | 0.056710 |
| 3 1 5 2 | 2 2 2 1 | 17 8 | 1175 | -0.056710 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9825
Printed all single excitations greater than 0.197050
Printed all double excitations greater than 0.034222
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 35.6483 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4894 %
Double Excitation Contribution : 2.5106 %
||T1||/||T2|| : 6.2315
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 | | 0.694615 |
| 3 6 | 1 1 | 10 | | 0.694615 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 4 1 2 3 | 10 3 | 82 | -0.019709 |
| 5 4 1 1 | 6 1 2 3 | 12 3 | 84 | -0.019709 |
| 5 4 1 1 | 4 1 3 3 | 16 3 | 88 | 0.013045 |
| 5 4 1 1 | 6 1 3 3 | 18 3 | 90 | 0.013045 |
| 1 4 5 1 | 1 1 1 3 | 23 3 | 95 | 0.008238 |
| 1 4 5 1 | 3 1 1 3 | 25 3 | 97 | 0.008238 |
| 1 4 5 1 | 2 1 2 3 | 29 3 | 101 | -0.006703 |
| 1 4 5 1 | 4 1 2 3 | 31 3 | 103 | -0.006703 |
| 3 4 7 1 | 2 1 1 3 | 36 3 | 108 | 0.006926 |
| 5 3 1 2 | 2 1 1 1 | 2 4 | 110 | 0.006926 |
| 5 3 1 2 | 4 2 3 1 | 16 5 | 160 | 0.028449 |
| 5 3 1 2 | 6 2 3 1 | 18 5 | 162 | 0.028449 |
| 7 3 3 2 | 2 2 1 1 | 22 5 | 166 | -0.026891 |
| 1 3 5 2 | 2 2 1 1 | 24 5 | 168 | -0.026891 |
| 1 3 5 2 | 2 2 2 1 | 29 5 | 173 | -0.026996 |
| 1 3 5 2 | 4 2 2 1 | 31 5 | 175 | -0.026996 |
| 3 3 7 2 | 1 2 1 1 | 35 5 | 179 | 0.018117 |
| 5 2 1 3 | 1 1 1 1 | 1 6 | 181 | 0.018117 |
| 7 2 3 3 | 2 2 1 1 | 22 7 | 238 | -0.017646 |
| 1 2 5 3 | 2 2 1 1 | 24 7 | 240 | -0.013429 |
| 1 2 5 3 | 3 2 2 1 | 30 7 | 246 | 0.007146 |
| 5 8 1 5 | 6 1 2 1 | 12 8 | 264 | -0.013429 |
| 5 8 1 5 | 2 1 3 1 | 14 8 | 266 | -0.017646 |
| 5 8 1 5 | 6 1 3 1 | 18 8 | 270 | 0.007146 |
| 5 7 1 6 | 2 2 2 1 | 8 11 | 368 | -0.013921 |
| 5 7 1 6 | 4 2 2 1 | 10 11 | 370 | -0.013921 |
| 5 7 1 6 | 2 2 3 1 | 14 11 | 374 | 0.006529 |
| 5 7 1 6 | 4 2 3 1 | 16 11 | 376 | 0.006529 |
| 5 6 1 7 | 1 2 1 1 | 1 13 | 433 | 0.011430 |
| 5 6 1 7 | 3 2 1 1 | 3 13 | 435 | 0.009126 |
| 5 6 1 7 | 1 2 2 1 | 7 13 | 439 | -0.007113 |
| 5 6 1 7 | 3 2 2 1 | 9 13 | 441 | -0.009288 |
| 5 6 1 7 | 2 2 3 1 | 14 13 | 446 | -0.024651 |
| 5 6 1 7 | 4 2 3 1 | 16 13 | 448 | -0.031195 |
| 6 6 2 7 | 2 2 1 1 | 20 13 | 452 | 0.010409 |
| 7 6 3 7 | 2 2 1 1 | 22 13 | 454 | 0.008695 |
| 1 6 5 7 | 2 1 1 1 | 24 12 | 420 | -0.031195 |
| 1 6 5 7 | 4 1 1 1 | 26 12 | 422 | -0.024651 |
| 1 6 5 7 | 3 1 2 1 | 30 12 | 426 | 0.008695 |
| 1 6 5 7 | 5 1 2 1 | 32 12 | 428 | 0.010409 |
| 1 6 5 7 | 5 2 1 1 | 27 13 | 459 | 0.009126 |
| 1 6 5 7 | 2 2 2 1 | 29 13 | 461 | 0.011430 |
| 2 6 6 7 | 1 2 1 1 | 33 13 | 465 | -0.009288 |
| 3 6 7 7 | 1 2 1 1 | 35 13 | 467 | -0.007113 |
| 6 4 1 2 | 1 1 2 1 | 3 7 | 609 | -0.009351 |
| 1 4 6 2 | 1 1 1 1 | 18 7 | 624 | 0.023336 |
| 1 4 6 2 | 2 1 1 1 | 19 7 | 625 | -0.009914 |
| 1 4 6 2 | 3 1 1 1 | 20 7 | 626 | -0.007301 |
| 1 1 6 3 | 1 1 1 1 | 18 8 | 647 | -0.009720 |
| 6 7 1 5 | 1 2 2 2 | 3 16 | 816 | -0.007590 |
| 6 7 1 5 | 2 2 3 2 | 6 16 | 819 | 0.011630 |
| 5 7 2 5 | 1 2 1 2 | 7 16 | 820 | 0.009793 |
| 5 7 2 5 | 4 2 1 2 | 10 16 | 823 | 0.009783 |
| 2 7 5 5 | 2 2 2 2 | 17 16 | 830 | 0.008403 |
| 1 7 6 5 | 1 2 1 2 | 18 16 | 831 | -0.010643 |
| 1 7 6 5 | 4 2 1 2 | 21 16 | 834 | -0.012038 |
| 6 8 1 6 | 1 1 3 1 | 5 17 | 841 | 0.006943 |
| 6 5 1 7 | 2 2 3 1 | 6 19 | 888 | -0.007894 |
| 6 5 1 7 | 1 3 2 1 | 3 20 | 908 | -0.008250 |
| 5 5 2 7 | 1 2 1 1 | 7 19 | 889 | -0.007896 |
| 5 5 2 7 | 2 2 1 1 | 8 19 | 890 | -0.007448 |
| 5 5 2 7 | 4 2 1 1 | 10 19 | 892 | -0.007720 |
| 2 5 5 7 | 2 2 2 1 | 17 19 | 899 | -0.009356 |
| 1 5 6 7 | 1 1 1 1 | 18 18 | 877 | 0.021109 |
| 1 5 6 7 | 2 1 1 1 | 19 18 | 878 | -0.008842 |
| 1 5 6 7 | 1 2 1 1 | 18 19 | 900 | 0.021613 |
| 1 5 6 7 | 2 2 1 1 | 19 19 | 901 | -0.007233 |
| 1 5 6 7 | 1 4 1 1 | 18 21 | 946 | -0.007740 |
| 1 5 6 7 | 1 6 1 1 | 18 23 | 992 | -0.006786 |
| 7 1 1 2 | 1 2 2 1 | 3 8 | 1161 | -0.009351 |
| 3 1 5 2 | 2 2 2 1 | 17 8 | 1175 | 0.023336 |
| 3 1 5 2 | 2 3 2 1 | 17 9 | 1198 | -0.009720 |
| 4 1 6 2 | 1 2 1 1 | 18 8 | 1176 | -0.009914 |
| 1 1 7 2 | 1 2 1 1 | 19 8 | 1177 | -0.007301 |
| 7 6 1 5 | 1 2 2 2 | 3 16 | 1345 | -0.007590 |
| 7 6 1 5 | 2 2 3 2 | 6 16 | 1348 | 0.011630 |
| 5 6 3 5 | 2 2 1 2 | 9 16 | 1351 | -0.009783 |
| 5 6 3 5 | 5 2 1 2 | 12 16 | 1354 | 0.009793 |
| 3 6 5 5 | 2 2 2 2 | 17 16 | 1359 | -0.010643 |
| 1 6 7 5 | 2 2 1 2 | 20 16 | 1362 | 0.012038 |
| 1 6 7 5 | 5 2 1 2 | 23 16 | 1365 | 0.008403 |
| 7 5 1 6 | 1 1 3 1 | 5 17 | 1370 | 0.006943 |
| 7 5 1 6 | 2 4 3 1 | 6 20 | 1440 | -0.007894 |
| 7 5 1 6 | 1 5 2 1 | 3 21 | 1460 | 0.008250 |
| 8 5 2 6 | 1 4 1 1 | 7 20 | 1441 | -0.007448 |
| 5 5 3 6 | 2 4 1 1 | 9 20 | 1443 | 0.007720 |
| 5 5 3 6 | 5 4 1 1 | 12 20 | 1446 | -0.007896 |
| 3 5 5 6 | 2 2 2 1 | 17 18 | 1405 | -0.006786 |
| 3 5 5 6 | 2 3 2 1 | 17 19 | 1428 | 0.021109 |
| 3 5 5 6 | 2 4 2 1 | 17 20 | 1451 | 0.021613 |
| 3 5 5 6 | 2 6 2 1 | 17 22 | 1497 | -0.007740 |
| 4 5 6 6 | 1 3 1 1 | 18 19 | 1429 | -0.008842 |
| 4 5 6 6 | 1 4 1 1 | 18 20 | 1452 | -0.007233 |
| 1 5 7 6 | 5 4 1 1 | 23 20 | 1457 | -0.009356 |
| 8 5 1 5 | 1 1 2 2 | 2 26 | 1853 | -0.008919 |
| 8 5 1 5 | 1 6 3 2 | 3 31 | 1919 | 0.007091 |
| 7 5 2 5 | 1 2 1 2 | 4 27 | 1868 | -0.006697 |
| 6 5 3 5 | 1 1 1 2 | 6 26 | 1857 | -0.021489 |
| 6 5 3 5 | 1 2 1 2 | 6 27 | 1870 | 0.008141 |
| 6 5 3 5 | 2 6 1 2 | 7 31 | 1923 | -0.008919 |
| 4 5 5 5 | 1 1 1 2 | 8 26 | 1859 | -0.017004 |
| 4 5 5 5 | 1 2 2 2 | 9 27 | 1873 | -0.020358 |
| 3 5 6 5 | 2 6 1 1 | 11 25 | 1849 | -0.007091 |
| 3 5 6 5 | 2 2 1 2 | 11 27 | 1875 | -0.011782 |
| 3 5 6 5 | 2 6 1 2 | 11 31 | 1927 | -0.017004 |
| 2 5 7 5 | 2 6 1 2 | 13 31 | 1929 | -0.021489 |
| 8 6 1 6 | 1 2 1 1 | 1 33 | 1943 | -0.011782 |
| 8 6 1 6 | 1 2 3 1 | 3 33 | 1945 | -0.020358 |
| 4 6 5 6 | 1 1 2 1 | 9 32 | 1938 | -0.006697 |
| 3 6 6 6 | 2 1 1 1 | 11 32 | 1940 | -0.008141 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9934
Printed all single excitations greater than 0.197473
Printed all double excitations greater than 0.006338
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 40.8659 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.1062 %
Double Excitation Contribution : 98.8938 %
||T1||/||T2|| : 0.1058
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 | | 0.060302 |
| 3 6 | 1 1 | 10 | | -0.060302 |
| 6 3 | 1 1 | 6 | | 0.042274 |
| 7 2 | 1 1 | 4 | | -0.042274 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 1 1 1 1 | 18 7 | 624 | -0.671070 |
| 3 1 5 2 | 2 2 2 1 | 17 8 | 1175 | 0.671070 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9547
Printed all single excitations greater than 0.021035
Printed all double excitations greater than 0.198891
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= 1.310052
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.303276 35.463941
2 1.310036 35.647887
Converged root to diff. 0.000016 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 2 -197.525156202615193
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 35.4639 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1039 %
Double Excitation Contribution : 2.8961 %
||T1||/||T2|| : 5.7904
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 | | 0.692570 |
| 3 6 | 1 1 | 10 | | -0.692570 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 1 1 1 1 | 18 7 | 624 | 0.055772 |
| 3 1 5 2 | 2 2 2 1 | 17 8 | 1175 | -0.055772 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9826
Printed all single excitations greater than 0.197083
Printed all double excitations greater than 0.034036
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 35.6479 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5036 %
Double Excitation Contribution : 2.4964 %
||T1||/||T2|| : 6.2496
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 12 | | 0.694681 |
| 3 6 | 1 1 | 10 | | 0.694681 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 4 1 2 3 | 10 3 | 82 | -0.019690 |
| 5 4 1 1 | 6 1 2 3 | 12 3 | 84 | -0.019690 |
| 5 4 1 1 | 4 1 3 3 | 16 3 | 88 | 0.013014 |
| 5 4 1 1 | 6 1 3 3 | 18 3 | 90 | 0.013014 |
| 1 4 5 1 | 1 1 1 3 | 23 3 | 95 | 0.008238 |
| 1 4 5 1 | 3 1 1 3 | 25 3 | 97 | 0.008238 |
| 1 4 5 1 | 2 1 2 3 | 29 3 | 101 | -0.006701 |
| 1 4 5 1 | 4 1 2 3 | 31 3 | 103 | -0.006701 |
| 3 4 7 1 | 2 1 1 3 | 36 3 | 108 | 0.006928 |
| 5 3 1 2 | 2 1 1 1 | 2 4 | 110 | 0.006928 |
| 5 3 1 2 | 4 2 3 1 | 16 5 | 160 | 0.028356 |
| 5 3 1 2 | 6 2 3 1 | 18 5 | 162 | 0.028356 |
| 7 3 3 2 | 2 2 1 1 | 22 5 | 166 | -0.026785 |
| 1 3 5 2 | 2 2 1 1 | 24 5 | 168 | -0.026785 |
| 1 3 5 2 | 2 2 2 1 | 29 5 | 173 | -0.026956 |
| 1 3 5 2 | 4 2 2 1 | 31 5 | 175 | -0.026956 |
| 3 3 7 2 | 1 2 1 1 | 35 5 | 179 | 0.018083 |
| 5 2 1 3 | 1 1 1 1 | 1 6 | 181 | 0.018083 |
| 7 2 3 3 | 2 2 1 1 | 22 7 | 238 | -0.017634 |
| 1 2 5 3 | 2 2 1 1 | 24 7 | 240 | -0.013421 |
| 1 2 5 3 | 3 2 2 1 | 30 7 | 246 | 0.007128 |
| 5 8 1 5 | 6 1 2 1 | 12 8 | 264 | -0.013421 |
| 5 8 1 5 | 2 1 3 1 | 14 8 | 266 | -0.017634 |
| 5 8 1 5 | 6 1 3 1 | 18 8 | 270 | 0.007128 |
| 5 7 1 6 | 2 2 2 1 | 8 11 | 368 | -0.013906 |
| 5 7 1 6 | 4 2 2 1 | 10 11 | 370 | -0.013906 |
| 5 7 1 6 | 2 2 3 1 | 14 11 | 374 | 0.006512 |
| 5 7 1 6 | 4 2 3 1 | 16 11 | 376 | 0.006512 |
| 5 6 1 7 | 1 2 1 1 | 1 13 | 433 | 0.011423 |
| 5 6 1 7 | 3 2 1 1 | 3 13 | 435 | 0.009121 |
| 5 6 1 7 | 1 2 2 1 | 7 13 | 439 | -0.007108 |
| 5 6 1 7 | 3 2 2 1 | 9 13 | 441 | -0.009281 |
| 5 6 1 7 | 2 2 3 1 | 14 13 | 446 | -0.024594 |
| 5 6 1 7 | 4 2 3 1 | 16 13 | 448 | -0.031133 |
| 6 6 2 7 | 2 2 1 1 | 20 13 | 452 | 0.010349 |
| 7 6 3 7 | 2 2 1 1 | 22 13 | 454 | 0.008638 |
| 1 6 5 7 | 2 1 1 1 | 24 12 | 420 | -0.031133 |
| 1 6 5 7 | 4 1 1 1 | 26 12 | 422 | -0.024594 |
| 1 6 5 7 | 3 1 2 1 | 30 12 | 426 | 0.008638 |
| 1 6 5 7 | 5 1 2 1 | 32 12 | 428 | 0.010349 |
| 1 6 5 7 | 5 2 1 1 | 27 13 | 459 | 0.009121 |
| 1 6 5 7 | 2 2 2 1 | 29 13 | 461 | 0.011423 |
| 2 6 6 7 | 1 2 1 1 | 33 13 | 465 | -0.009281 |
| 3 6 7 7 | 1 2 1 1 | 35 13 | 467 | -0.007108 |
| 6 4 1 2 | 1 1 2 1 | 3 7 | 609 | -0.009339 |
| 1 4 6 2 | 1 1 1 1 | 18 7 | 624 | 0.022940 |
| 1 4 6 2 | 2 1 1 1 | 19 7 | 625 | -0.009817 |
| 1 4 6 2 | 3 1 1 1 | 20 7 | 626 | -0.007274 |
| 1 1 6 3 | 1 1 1 1 | 18 8 | 647 | -0.009619 |
| 6 7 1 5 | 1 2 2 2 | 3 16 | 816 | -0.007587 |
| 6 7 1 5 | 2 2 3 2 | 6 16 | 819 | 0.011625 |
| 5 7 2 5 | 1 2 1 2 | 7 16 | 820 | 0.009790 |
| 5 7 2 5 | 4 2 1 2 | 10 16 | 823 | 0.009779 |
| 2 7 5 5 | 2 2 2 2 | 17 16 | 830 | 0.008401 |
| 1 7 6 5 | 1 2 1 2 | 18 16 | 831 | -0.010611 |
| 1 7 6 5 | 4 2 1 2 | 21 16 | 834 | -0.012034 |
| 6 8 1 6 | 1 1 3 1 | 5 17 | 841 | 0.006940 |
| 6 5 1 7 | 2 2 3 1 | 6 19 | 888 | -0.007888 |
| 6 5 1 7 | 1 3 2 1 | 3 20 | 908 | -0.008247 |
| 5 5 2 7 | 1 2 1 1 | 7 19 | 889 | -0.007893 |
| 5 5 2 7 | 2 2 1 1 | 8 19 | 890 | -0.007427 |
| 5 5 2 7 | 4 2 1 1 | 10 19 | 892 | -0.007717 |
| 2 5 5 7 | 2 2 2 1 | 17 19 | 899 | -0.009351 |
| 1 5 6 7 | 1 1 1 1 | 18 18 | 877 | 0.020981 |
| 1 5 6 7 | 2 1 1 1 | 19 18 | 878 | -0.008813 |
| 1 5 6 7 | 1 2 1 1 | 18 19 | 900 | 0.021451 |
| 1 5 6 7 | 2 2 1 1 | 19 19 | 901 | -0.007203 |
| 1 5 6 7 | 1 4 1 1 | 18 21 | 946 | -0.007727 |
| 1 5 6 7 | 1 6 1 1 | 18 23 | 992 | -0.006779 |
| 7 1 1 2 | 1 2 2 1 | 3 8 | 1161 | -0.009339 |
| 3 1 5 2 | 2 2 2 1 | 17 8 | 1175 | 0.022940 |
| 3 1 5 2 | 2 3 2 1 | 17 9 | 1198 | -0.009619 |
| 4 1 6 2 | 1 2 1 1 | 18 8 | 1176 | -0.009817 |
| 1 1 7 2 | 1 2 1 1 | 19 8 | 1177 | -0.007274 |
| 7 6 1 5 | 1 2 2 2 | 3 16 | 1345 | -0.007587 |
| 7 6 1 5 | 2 2 3 2 | 6 16 | 1348 | 0.011625 |
| 5 6 3 5 | 2 2 1 2 | 9 16 | 1351 | -0.009779 |
| 5 6 3 5 | 5 2 1 2 | 12 16 | 1354 | 0.009790 |
| 3 6 5 5 | 2 2 2 2 | 17 16 | 1359 | -0.010611 |
| 1 6 7 5 | 2 2 1 2 | 20 16 | 1362 | 0.012034 |
| 1 6 7 5 | 5 2 1 2 | 23 16 | 1365 | 0.008401 |
| 7 5 1 6 | 1 1 3 1 | 5 17 | 1370 | 0.006940 |
| 7 5 1 6 | 2 4 3 1 | 6 20 | 1440 | -0.007888 |
| 7 5 1 6 | 1 5 2 1 | 3 21 | 1460 | 0.008247 |
| 8 5 2 6 | 1 4 1 1 | 7 20 | 1441 | -0.007427 |
| 5 5 3 6 | 2 4 1 1 | 9 20 | 1443 | 0.007717 |
| 5 5 3 6 | 5 4 1 1 | 12 20 | 1446 | -0.007893 |
| 3 5 5 6 | 2 2 2 1 | 17 18 | 1405 | -0.006779 |
| 3 5 5 6 | 2 3 2 1 | 17 19 | 1428 | 0.020981 |
| 3 5 5 6 | 2 4 2 1 | 17 20 | 1451 | 0.021451 |
| 3 5 5 6 | 2 6 2 1 | 17 22 | 1497 | -0.007727 |
| 4 5 6 6 | 1 3 1 1 | 18 19 | 1429 | -0.008813 |
| 4 5 6 6 | 1 4 1 1 | 18 20 | 1452 | -0.007203 |
| 1 5 7 6 | 5 4 1 1 | 23 20 | 1457 | -0.009351 |
| 8 5 1 5 | 1 1 2 2 | 2 26 | 1853 | -0.008906 |
| 8 5 1 5 | 1 6 3 2 | 3 31 | 1919 | 0.007088 |
| 7 5 2 5 | 1 2 1 2 | 4 27 | 1868 | -0.006679 |
| 6 5 3 5 | 1 1 1 2 | 6 26 | 1857 | -0.021446 |
| 6 5 3 5 | 1 2 1 2 | 6 27 | 1870 | 0.008138 |
| 6 5 3 5 | 2 6 1 2 | 7 31 | 1923 | -0.008906 |
| 4 5 5 5 | 1 1 1 2 | 8 26 | 1859 | -0.016960 |
| 4 5 5 5 | 1 2 2 2 | 9 27 | 1873 | -0.020336 |
| 3 5 6 5 | 2 6 1 1 | 11 25 | 1849 | -0.007088 |
| 3 5 6 5 | 2 2 1 2 | 11 27 | 1875 | -0.011774 |
| 3 5 6 5 | 2 6 1 2 | 11 31 | 1927 | -0.016960 |
| 2 5 7 5 | 2 6 1 2 | 13 31 | 1929 | -0.021446 |
| 8 6 1 6 | 1 2 1 1 | 1 33 | 1943 | -0.011774 |
| 8 6 1 6 | 1 2 3 1 | 3 33 | 1945 | -0.020336 |
| 4 6 5 6 | 1 1 2 1 | 9 32 | 1938 | -0.006679 |
| 3 6 6 6 | 2 1 1 1 | 11 32 | 1940 | -0.008138 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9934
Printed all single excitations greater than 0.197488
Printed all double excitations greater than 0.006320
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.303276
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.303274 35.463886
Converged root to diff. 0.000002 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 1 -197.531918144714012
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 35.4639 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1039 %
Double Excitation Contribution : 2.8961 %
||T1||/||T2|| : 5.7904
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 | | 0.692570 |
| 3 6 | 1 1 | 10 | | -0.692570 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 1 1 1 1 | 18 7 | 624 | 0.055772 |
| 3 1 5 2 | 2 2 2 1 | 17 8 | 1175 | -0.055772 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9826
Printed all single excitations greater than 0.197083
Printed all double excitations greater than 0.034036
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3975
Converging for 3 roots.
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 8
MULTIPLICITY 3
CC3 excitation energies with Omega= 1.611787
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.2634469999 34.3801417425
2 1.3032257856 35.4625775630
3 1.5064079661 40.9914459412
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -197.571744999043659
@@ 8 2 -197.531966213366843
@@ 8 3 -197.328784032863950
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 34.3801 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1888 %
Double Excitation Contribution (+/-): 0.1949 % / 0.6163 %
||T1||/||T2|| : 11.0579
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 | | 0.696091 |
| 3 6 | 1 1 | 10 | | 0.696091 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 1 1 1 1 | 18 7 | (-) 624 | 0.022008 |
| 3 1 5 2 | 2 2 2 1 | 17 8 | (-) 1175 | 0.022008 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9849
Printed all single excitations greater than 0.199187
Printed all double excitations greater than 0.018013
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 35.4626 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0873 %
Double Excitation Contribution (+/-): 0.2492 % / 0.6635 %
||T1||/||T2|| : 10.4195
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 | | 0.699195 |
| 3 6 | 1 1 | 10 | | -0.699195 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 4 1 2 3 | 10 3 | (-) 82 | 0.009782 |
| 5 4 1 1 | 6 1 2 3 | 12 3 | (-) 84 | -0.009782 |
| 5 4 1 1 | 4 1 3 3 | 16 3 | (+) 88 | -0.005387 |
| 5 4 1 1 | 4 1 3 3 | 16 3 | (-) 88 | -0.006367 |
| 5 4 1 1 | 6 1 3 3 | 18 3 | (+) 90 | 0.005387 |
| 5 4 1 1 | 6 1 3 3 | 18 3 | (-) 90 | 0.006367 |
| 1 4 5 1 | 1 1 1 3 | 23 3 | (-) 95 | -0.004090 |
| 1 4 5 1 | 3 1 1 3 | 25 3 | (-) 97 | 0.004090 |
| 5 3 1 2 | 4 2 3 1 | 16 5 | (-) 160 | -0.014340 |
| 5 3 1 2 | 6 2 3 1 | 18 5 | (-) 162 | 0.014340 |
| 7 3 3 2 | 2 2 1 1 | 22 5 | (+) 166 | 0.010918 |
| 7 3 3 2 | 2 2 1 1 | 22 5 | (-) 166 | 0.013070 |
| 1 3 5 2 | 2 2 1 1 | 24 5 | (+) 168 | -0.010918 |
| 1 3 5 2 | 2 2 1 1 | 24 5 | (-) 168 | -0.013070 |
| 1 3 5 2 | 2 2 2 1 | 29 5 | (-) 173 | 0.013604 |
| 1 3 5 2 | 4 2 2 1 | 31 5 | (-) 175 | -0.013604 |
| 3 3 7 2 | 1 2 1 1 | 35 5 | (+) 179 | -0.008201 |
| 3 3 7 2 | 1 2 1 1 | 35 5 | (-) 179 | -0.008606 |
| 5 2 1 3 | 1 1 1 1 | 1 6 | (+) 181 | 0.008201 |
| 5 2 1 3 | 1 1 1 1 | 1 6 | (-) 181 | 0.008606 |
| 7 2 3 3 | 2 2 1 1 | 22 7 | (-) 238 | 0.008662 |
| 1 2 5 3 | 2 2 1 1 | 24 7 | (-) 240 | -0.006292 |
| 5 8 1 5 | 6 1 2 1 | 12 8 | (+) 264 | 0.003978 |
| 5 8 1 5 | 6 1 2 1 | 12 8 | (-) 264 | 0.006292 |
| 5 8 1 5 | 2 1 3 1 | 14 8 | (-) 266 | -0.008662 |
| 5 7 1 6 | 2 2 2 1 | 8 11 | (-) 368 | 0.007049 |
| 5 7 1 6 | 4 2 2 1 | 10 11 | (-) 370 | -0.007049 |
| 5 6 1 7 | 1 2 1 1 | 1 13 | (-) 433 | -0.005796 |
| 5 6 1 7 | 3 2 1 1 | 3 13 | (+) 435 | 0.004618 |
| 5 6 1 7 | 3 2 1 1 | 3 13 | (-) 435 | 0.004500 |
| 5 6 1 7 | 3 2 2 1 | 9 13 | (+) 441 | -0.003849 |
| 5 6 1 7 | 3 2 2 1 | 9 13 | (-) 441 | -0.004609 |
| 5 6 1 7 | 2 2 3 1 | 14 13 | (-) 446 | 0.008717 |
| 5 6 1 7 | 4 2 3 1 | 16 13 | (+) 448 | -0.005486 |
| 5 6 1 7 | 4 2 3 1 | 16 13 | (-) 448 | -0.015585 |
| 6 6 2 7 | 1 2 1 1 | 19 13 | (-) 451 | 0.004141 |
| 6 6 2 7 | 2 2 1 1 | 20 13 | (-) 452 | -0.009736 |
| 1 6 5 7 | 2 1 1 1 | 24 12 | (-) 420 | 0.015585 |
| 1 6 5 7 | 4 1 1 1 | 26 12 | (-) 422 | -0.008717 |
| 1 6 5 7 | 2 1 2 1 | 29 12 | (-) 425 | -0.004141 |
| 1 6 5 7 | 5 1 2 1 | 32 12 | (+) 428 | 0.011773 |
| 1 6 5 7 | 5 1 2 1 | 32 12 | (-) 428 | 0.009736 |
| 1 6 5 7 | 5 2 1 1 | 27 13 | (+) 459 | -0.004618 |
| 1 6 5 7 | 5 2 1 1 | 27 13 | (-) 459 | -0.004500 |
| 1 6 5 7 | 2 2 2 1 | 29 13 | (+) 461 | 0.004702 |
| 1 6 5 7 | 2 2 2 1 | 29 13 | (-) 461 | 0.005796 |
| 2 6 6 7 | 1 2 1 1 | 33 13 | (-) 465 | 0.004609 |
| 6 4 1 2 | 1 1 2 1 | 3 7 | (+) 609 | -0.005123 |
| 6 4 1 2 | 1 1 2 1 | 3 7 | (-) 609 | 0.004913 |
| 6 4 1 2 | 1 1 3 1 | 5 7 | (+) 611 | 0.014447 |
| 1 4 6 2 | 1 1 1 1 | 18 7 | (-) 624 | 0.014464 |
| 1 4 6 2 | 2 1 1 1 | 19 7 | (-) 625 | -0.005671 |
| 1 4 6 2 | 3 1 1 1 | 20 7 | (-) 626 | -0.003915 |
| 6 1 1 3 | 1 1 3 1 | 5 8 | (+) 634 | -0.011316 |
| 1 1 6 3 | 1 1 1 1 | 18 8 | (-) 647 | -0.005438 |
| 6 7 1 5 | 1 2 2 2 | 3 16 | (-) 816 | 0.003893 |
| 6 7 1 5 | 2 2 3 2 | 6 16 | (-) 819 | -0.005966 |
| 5 7 2 5 | 1 2 1 2 | 7 16 | (-) 820 | -0.004931 |
| 5 7 2 5 | 3 2 1 2 | 9 16 | (+) 822 | 0.005965 |
| 5 7 2 5 | 4 2 1 2 | 10 16 | (-) 823 | -0.004931 |
| 2 7 5 5 | 2 2 2 2 | 17 16 | (-) 830 | -0.004282 |
| 1 7 6 5 | 1 2 1 2 | 18 16 | (-) 831 | 0.010886 |
| 1 7 6 5 | 4 2 1 2 | 21 16 | (-) 834 | 0.004282 |
| 6 5 1 7 | 2 2 3 1 | 6 19 | (-) 888 | -0.004101 |
| 5 5 2 7 | 1 2 1 1 | 7 19 | (-) 889 | -0.003922 |
| 5 5 2 7 | 2 2 1 1 | 8 19 | (-) 890 | -0.004022 |
| 5 5 2 7 | 4 2 1 1 | 10 19 | (-) 892 | -0.003922 |
| 1 5 6 7 | 1 1 1 1 | 18 18 | (+) 877 | -0.010573 |
| 1 5 6 7 | 1 1 1 1 | 18 18 | (-) 877 | 0.010939 |
| 1 5 6 7 | 2 1 1 1 | 19 18 | (+) 878 | 0.003900 |
| 1 5 6 7 | 2 1 1 1 | 19 18 | (-) 878 | -0.004352 |
| 1 5 6 7 | 1 2 1 1 | 18 19 | (+) 900 | -0.013874 |
| 1 5 6 7 | 1 2 1 1 | 18 19 | (-) 900 | 0.011903 |
| 1 5 6 7 | 2 2 1 1 | 19 19 | (+) 901 | 0.004754 |
| 1 5 6 7 | 2 2 1 1 | 19 19 | (-) 901 | -0.003869 |
| 1 5 6 7 | 1 4 1 1 | 18 21 | (-) 946 | -0.004082 |
| 7 1 1 2 | 1 2 2 1 | 3 8 | (+) 1161 | 0.005123 |
| 7 1 1 2 | 1 2 2 1 | 3 8 | (-) 1161 | -0.004913 |
| 7 1 1 2 | 1 2 3 1 | 5 8 | (+) 1163 | -0.014447 |
| 7 1 1 2 | 1 3 3 1 | 5 9 | (+) 1186 | 0.011316 |
| 3 1 5 2 | 2 2 2 1 | 17 8 | (-) 1175 | -0.014464 |
| 3 1 5 2 | 2 3 2 1 | 17 9 | (-) 1198 | 0.005438 |
| 4 1 6 2 | 1 2 1 1 | 18 8 | (-) 1176 | 0.005671 |
| 1 1 7 2 | 1 2 1 1 | 19 8 | (-) 1177 | 0.003915 |
| 7 6 1 5 | 1 2 2 2 | 3 16 | (-) 1345 | -0.003893 |
| 7 6 1 5 | 2 2 3 2 | 6 16 | (-) 1348 | 0.005966 |
| 5 6 3 5 | 1 2 1 2 | 8 16 | (+) 1350 | -0.005965 |
| 5 6 3 5 | 2 2 1 2 | 9 16 | (-) 1351 | -0.004931 |
| 5 6 3 5 | 5 2 1 2 | 12 16 | (-) 1354 | 0.004931 |
| 3 6 5 5 | 2 2 2 2 | 17 16 | (-) 1359 | -0.010886 |
| 1 6 7 5 | 2 2 1 2 | 20 16 | (-) 1362 | 0.004282 |
| 1 6 7 5 | 5 2 1 2 | 23 16 | (-) 1365 | 0.004282 |
| 7 5 1 6 | 2 4 3 1 | 6 20 | (-) 1440 | 0.004101 |
| 8 5 2 6 | 1 4 1 1 | 7 20 | (-) 1441 | 0.004022 |
| 5 5 3 6 | 2 4 1 1 | 9 20 | (-) 1443 | -0.003922 |
| 5 5 3 6 | 5 4 1 1 | 12 20 | (-) 1446 | 0.003922 |
| 3 5 5 6 | 2 3 2 1 | 17 19 | (-) 1428 | -0.010939 |
| 3 5 5 6 | 2 4 2 1 | 17 20 | (-) 1451 | -0.011903 |
| 3 5 5 6 | 2 6 2 1 | 17 22 | (-) 1497 | 0.004082 |
| 4 5 6 6 | 1 3 1 1 | 18 19 | (-) 1429 | 0.004352 |
| 4 5 6 6 | 1 4 1 1 | 18 20 | (-) 1452 | 0.003869 |
| 4 1 5 1 | 1 5 2 3 | 9 15 | (+) 1717 | 0.003978 |
| 8 5 1 5 | 1 1 2 2 | 2 26 | (-) 1853 | -0.004687 |
| 6 5 3 5 | 1 1 1 2 | 6 26 | (+) 1857 | -0.005486 |
| 6 5 3 5 | 1 1 1 2 | 6 26 | (-) 1857 | -0.011092 |
| 6 5 3 5 | 2 1 1 2 | 7 26 | (+) 1858 | 0.004702 |
| 6 5 3 5 | 1 2 1 2 | 6 27 | (-) 1870 | 0.004141 |
| 6 5 3 5 | 2 5 1 2 | 7 30 | (+) 1910 | -0.003849 |
| 6 5 3 5 | 2 6 1 2 | 7 31 | (-) 1923 | 0.004687 |
| 4 5 5 5 | 1 1 1 2 | 8 26 | (-) 1859 | -0.004224 |
| 4 5 5 5 | 1 2 2 2 | 9 27 | (-) 1873 | -0.012027 |
| 3 5 6 5 | 2 2 1 2 | 11 27 | (+) 1875 | 0.011773 |
| 3 5 6 5 | 2 2 1 2 | 11 27 | (-) 1875 | -0.005363 |
| 3 5 6 5 | 2 6 1 2 | 11 31 | (-) 1927 | 0.004224 |
| 2 5 7 5 | 2 6 1 2 | 13 31 | (-) 1929 | 0.011092 |
| 8 6 1 6 | 1 2 1 1 | 1 33 | (-) 1943 | 0.005363 |
| 8 6 1 6 | 1 2 3 1 | 3 33 | (-) 1945 | 0.012027 |
| 3 6 6 6 | 2 1 1 1 | 11 32 | (-) 1940 | 0.004141 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9926
Printed all single excitations greater than 0.199085
Printed all double excitations greater than 0.003821
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 40.9914 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.2168 %
Double Excitation Contribution (+/-): 0.2109 % / 96.5722 %
||T1||/||T2|| : 0.1823
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 | | 0.085189 |
| 3 6 | 1 1 | 10 | | 0.085189 |
| 6 3 | 1 1 | 6 | | 0.091407 |
| 7 2 | 1 1 | 4 | | 0.091407 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 1 1 1 1 | 18 7 | (-) 624 | -0.663202 |
| 3 1 5 2 | 2 2 2 1 | 17 8 | (-) 1175 | -0.663202 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9544
Printed all single excitations greater than 0.035871
Printed all double excitations greater than 0.196757
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= 1.506408
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.263444 34.380066
2 1.303220 35.462412
3 1.508235 41.041171
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= 1.508235
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.263445 34.380095
2 1.303221 35.462451
3 1.508205 41.040336
Converged root to diff. 0.000031 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 3 -197.326987348184076
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 34.3801 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1920 %
Double Excitation Contribution (+/-): 0.1943 % / 0.6136 %
||T1||/||T2|| : 11.0801
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 | | 0.696112 |
| 3 6 | 1 1 | 10 | | 0.696112 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 1 1 1 1 | 18 7 | (-) 624 | 0.021839 |
| 3 1 5 2 | 2 2 2 1 | 17 8 | (-) 1175 | 0.021839 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9849
Printed all single excitations greater than 0.199190
Printed all double excitations greater than 0.017977
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 35.4625 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0911 %
Double Excitation Contribution (+/-): 0.2482 % / 0.6607 %
||T1||/||T2|| : 10.4412
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 | | 0.699218 |
| 3 6 | 1 1 | 10 | | -0.699218 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 4 1 2 3 | 10 3 | (-) 82 | 0.009778 |
| 5 4 1 1 | 6 1 2 3 | 12 3 | (-) 84 | -0.009778 |
| 5 4 1 1 | 4 1 3 3 | 16 3 | (+) 88 | -0.005383 |
| 5 4 1 1 | 4 1 3 3 | 16 3 | (-) 88 | -0.006359 |
| 5 4 1 1 | 6 1 3 3 | 18 3 | (+) 90 | 0.005383 |
| 5 4 1 1 | 6 1 3 3 | 18 3 | (-) 90 | 0.006359 |
| 1 4 5 1 | 1 1 1 3 | 23 3 | (-) 95 | -0.004090 |
| 1 4 5 1 | 3 1 1 3 | 25 3 | (-) 97 | 0.004090 |
| 5 3 1 2 | 4 2 3 1 | 16 5 | (-) 160 | -0.014309 |
| 5 3 1 2 | 6 2 3 1 | 18 5 | (-) 162 | 0.014309 |
| 7 3 3 2 | 2 2 1 1 | 22 5 | (+) 166 | 0.010882 |
| 7 3 3 2 | 2 2 1 1 | 22 5 | (-) 166 | 0.013035 |
| 1 3 5 2 | 2 2 1 1 | 24 5 | (+) 168 | -0.010882 |
| 1 3 5 2 | 2 2 1 1 | 24 5 | (-) 168 | -0.013035 |
| 1 3 5 2 | 2 2 2 1 | 29 5 | (-) 173 | 0.013592 |
| 1 3 5 2 | 4 2 2 1 | 31 5 | (-) 175 | -0.013592 |
| 3 3 7 2 | 1 2 1 1 | 35 5 | (+) 179 | -0.008193 |
| 3 3 7 2 | 1 2 1 1 | 35 5 | (-) 179 | -0.008598 |
| 5 2 1 3 | 1 1 1 1 | 1 6 | (+) 181 | 0.008193 |
| 5 2 1 3 | 1 1 1 1 | 1 6 | (-) 181 | 0.008598 |
| 7 2 3 3 | 2 2 1 1 | 22 7 | (-) 238 | 0.008658 |
| 1 2 5 3 | 2 2 1 1 | 24 7 | (-) 240 | -0.006289 |
| 5 8 1 5 | 6 1 2 1 | 12 8 | (+) 264 | 0.003970 |
| 5 8 1 5 | 6 1 2 1 | 12 8 | (-) 264 | 0.006289 |
| 5 8 1 5 | 2 1 3 1 | 14 8 | (-) 266 | -0.008658 |
| 5 7 1 6 | 2 2 2 1 | 8 11 | (-) 368 | 0.007046 |
| 5 7 1 6 | 4 2 2 1 | 10 11 | (-) 370 | -0.007046 |
| 5 6 1 7 | 1 2 1 1 | 1 13 | (-) 433 | -0.005793 |
| 5 6 1 7 | 3 2 1 1 | 3 13 | (+) 435 | 0.004616 |
| 5 6 1 7 | 3 2 1 1 | 3 13 | (-) 435 | 0.004499 |
| 5 6 1 7 | 3 2 2 1 | 9 13 | (+) 441 | -0.003847 |
| 5 6 1 7 | 3 2 2 1 | 9 13 | (-) 441 | -0.004607 |
| 5 6 1 7 | 2 2 3 1 | 14 13 | (-) 446 | 0.008703 |
| 5 6 1 7 | 4 2 3 1 | 16 13 | (+) 448 | -0.005479 |
| 5 6 1 7 | 4 2 3 1 | 16 13 | (-) 448 | -0.015567 |
| 6 6 2 7 | 1 2 1 1 | 19 13 | (-) 451 | 0.004140 |
| 6 6 2 7 | 2 2 1 1 | 20 13 | (-) 452 | -0.009713 |
| 1 6 5 7 | 2 1 1 1 | 24 12 | (-) 420 | 0.015567 |
| 1 6 5 7 | 4 1 1 1 | 26 12 | (-) 422 | -0.008703 |
| 1 6 5 7 | 2 1 2 1 | 29 12 | (-) 425 | -0.004140 |
| 1 6 5 7 | 5 1 2 1 | 32 12 | (+) 428 | 0.011750 |
| 1 6 5 7 | 5 1 2 1 | 32 12 | (-) 428 | 0.009713 |
| 1 6 5 7 | 5 2 1 1 | 27 13 | (+) 459 | -0.004616 |
| 1 6 5 7 | 5 2 1 1 | 27 13 | (-) 459 | -0.004499 |
| 1 6 5 7 | 2 2 2 1 | 29 13 | (+) 461 | 0.004701 |
| 1 6 5 7 | 2 2 2 1 | 29 13 | (-) 461 | 0.005793 |
| 2 6 6 7 | 1 2 1 1 | 33 13 | (-) 465 | 0.004607 |
| 6 4 1 2 | 1 1 2 1 | 3 7 | (+) 609 | -0.005123 |
| 6 4 1 2 | 1 1 2 1 | 3 7 | (-) 609 | 0.004909 |
| 6 4 1 2 | 1 1 3 1 | 5 7 | (+) 611 | 0.014412 |
| 1 4 6 2 | 1 1 1 1 | 18 7 | (-) 624 | 0.014302 |
| 1 4 6 2 | 2 1 1 1 | 19 7 | (-) 625 | -0.005635 |
| 1 4 6 2 | 3 1 1 1 | 20 7 | (-) 626 | -0.003904 |
| 6 1 1 3 | 1 1 3 1 | 5 8 | (+) 634 | -0.011305 |
| 1 1 6 3 | 1 1 1 1 | 18 8 | (-) 647 | -0.005401 |
| 6 7 1 5 | 1 2 2 2 | 3 16 | (-) 816 | 0.003893 |
| 6 7 1 5 | 2 2 3 2 | 6 16 | (-) 819 | -0.005964 |
| 5 7 2 5 | 1 2 1 2 | 7 16 | (-) 820 | -0.004931 |
| 5 7 2 5 | 3 2 1 2 | 9 16 | (+) 822 | 0.005961 |
| 5 7 2 5 | 4 2 1 2 | 10 16 | (-) 823 | -0.004931 |
| 2 7 5 5 | 2 2 2 2 | 17 16 | (-) 830 | -0.004282 |
| 1 7 6 5 | 1 2 1 2 | 18 16 | (-) 831 | 0.010864 |
| 1 7 6 5 | 4 2 1 2 | 21 16 | (-) 834 | 0.004282 |
| 6 5 1 7 | 2 2 3 1 | 6 19 | (-) 888 | -0.004101 |
| 5 5 2 7 | 1 2 1 1 | 7 19 | (-) 889 | -0.003923 |
| 5 5 2 7 | 2 2 1 1 | 8 19 | (-) 890 | -0.004014 |
| 5 5 2 7 | 4 2 1 1 | 10 19 | (-) 892 | -0.003923 |
| 1 5 6 7 | 1 1 1 1 | 18 18 | (+) 877 | -0.010520 |
| 1 5 6 7 | 1 1 1 1 | 18 18 | (-) 877 | 0.010892 |
| 1 5 6 7 | 2 1 1 1 | 19 18 | (+) 878 | 0.003890 |
| 1 5 6 7 | 2 1 1 1 | 19 18 | (-) 878 | -0.004343 |
| 1 5 6 7 | 1 2 1 1 | 18 19 | (+) 900 | -0.013808 |
| 1 5 6 7 | 1 2 1 1 | 18 19 | (-) 900 | 0.011840 |
| 1 5 6 7 | 2 2 1 1 | 19 19 | (+) 901 | 0.004743 |
| 1 5 6 7 | 2 2 1 1 | 19 19 | (-) 901 | -0.003859 |
| 1 5 6 7 | 1 4 1 1 | 18 21 | (-) 946 | -0.004077 |
| 7 1 1 2 | 1 2 2 1 | 3 8 | (+) 1161 | 0.005123 |
| 7 1 1 2 | 1 2 2 1 | 3 8 | (-) 1161 | -0.004909 |
| 7 1 1 2 | 1 2 3 1 | 5 8 | (+) 1163 | -0.014412 |
| 7 1 1 2 | 1 3 3 1 | 5 9 | (+) 1186 | 0.011305 |
| 3 1 5 2 | 2 2 2 1 | 17 8 | (-) 1175 | -0.014302 |
| 3 1 5 2 | 2 3 2 1 | 17 9 | (-) 1198 | 0.005401 |
| 4 1 6 2 | 1 2 1 1 | 18 8 | (-) 1176 | 0.005635 |
| 1 1 7 2 | 1 2 1 1 | 19 8 | (-) 1177 | 0.003904 |
| 7 6 1 5 | 1 2 2 2 | 3 16 | (-) 1345 | -0.003893 |
| 7 6 1 5 | 2 2 3 2 | 6 16 | (-) 1348 | 0.005964 |
| 5 6 3 5 | 1 2 1 2 | 8 16 | (+) 1350 | -0.005961 |
| 5 6 3 5 | 2 2 1 2 | 9 16 | (-) 1351 | -0.004931 |
| 5 6 3 5 | 5 2 1 2 | 12 16 | (-) 1354 | 0.004931 |
| 3 6 5 5 | 2 2 2 2 | 17 16 | (-) 1359 | -0.010864 |
| 1 6 7 5 | 2 2 1 2 | 20 16 | (-) 1362 | 0.004282 |
| 1 6 7 5 | 5 2 1 2 | 23 16 | (-) 1365 | 0.004282 |
| 7 5 1 6 | 2 4 3 1 | 6 20 | (-) 1440 | 0.004101 |
| 8 5 2 6 | 1 4 1 1 | 7 20 | (-) 1441 | 0.004014 |
| 5 5 3 6 | 2 4 1 1 | 9 20 | (-) 1443 | -0.003923 |
| 5 5 3 6 | 5 4 1 1 | 12 20 | (-) 1446 | 0.003923 |
| 3 5 5 6 | 2 3 2 1 | 17 19 | (-) 1428 | -0.010892 |
| 3 5 5 6 | 2 4 2 1 | 17 20 | (-) 1451 | -0.011840 |
| 3 5 5 6 | 2 6 2 1 | 17 22 | (-) 1497 | 0.004077 |
| 4 5 6 6 | 1 3 1 1 | 18 19 | (-) 1429 | 0.004343 |
| 4 5 6 6 | 1 4 1 1 | 18 20 | (-) 1452 | 0.003859 |
| 4 1 5 1 | 1 5 2 3 | 9 15 | (+) 1717 | 0.003970 |
| 8 5 1 5 | 1 1 2 2 | 2 26 | (-) 1853 | -0.004684 |
| 6 5 3 5 | 1 1 1 2 | 6 26 | (+) 1857 | -0.005479 |
| 6 5 3 5 | 1 1 1 2 | 6 26 | (-) 1857 | -0.011078 |
| 6 5 3 5 | 2 1 1 2 | 7 26 | (+) 1858 | 0.004701 |
| 6 5 3 5 | 1 2 1 2 | 6 27 | (-) 1870 | 0.004140 |
| 6 5 3 5 | 2 5 1 2 | 7 30 | (+) 1910 | -0.003847 |
| 6 5 3 5 | 2 6 1 2 | 7 31 | (-) 1923 | 0.004684 |
| 4 5 5 5 | 1 1 1 2 | 8 26 | (-) 1859 | -0.004214 |
| 4 5 5 5 | 1 2 2 2 | 9 27 | (-) 1873 | -0.012016 |
| 3 5 6 5 | 2 2 1 2 | 11 27 | (+) 1875 | 0.011750 |
| 3 5 6 5 | 2 2 1 2 | 11 27 | (-) 1875 | -0.005360 |
| 3 5 6 5 | 2 6 1 2 | 11 31 | (-) 1927 | 0.004214 |
| 2 5 7 5 | 2 6 1 2 | 13 31 | (-) 1929 | 0.011078 |
| 8 6 1 6 | 1 2 1 1 | 1 33 | (-) 1943 | 0.005360 |
| 8 6 1 6 | 1 2 3 1 | 3 33 | (-) 1945 | 0.012016 |
| 3 6 6 6 | 2 1 1 1 | 11 32 | (-) 1940 | 0.004140 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9926
Printed all single excitations greater than 0.199089
Printed all double excitations greater than 0.003814
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 41.0403 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.2085 %
Double Excitation Contribution (+/-): 0.2109 % / 96.5806 %
||T1||/||T2|| : 0.1821
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 | | 0.084565 |
| 3 6 | 1 1 | 10 | | 0.084565 |
| 6 3 | 1 1 | 6 | | 0.091751 |
| 7 2 | 1 1 | 4 | | 0.091751 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 1 1 1 1 | 18 7 | (-) 624 | -0.663157 |
| 3 1 5 2 | 2 2 2 1 | 17 8 | (-) 1175 | -0.663157 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9543
Printed all single excitations greater than 0.035825
Printed all double excitations greater than 0.196765
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= 1.303221
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.263437 34.379860
2 1.303212 35.462200
Converged root to diff. 0.000009 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 2 -197.531980100921658
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 34.3799 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1981 %
Double Excitation Contribution (+/-): 0.1933 % / 0.6085 %
||T1||/||T2|| : 11.1224
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 | | 0.696152 |
| 3 6 | 1 1 | 10 | | 0.696152 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 1 1 1 1 | 18 7 | (-) 624 | 0.021539 |
| 3 1 5 2 | 2 2 2 1 | 17 8 | (-) 1175 | 0.021539 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9850
Printed all single excitations greater than 0.199197
Printed all double excitations greater than 0.017910
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 35.4622 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0977 %
Double Excitation Contribution (+/-): 0.2466 % / 0.6557 %
||T1||/||T2|| : 10.4801
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 | | 0.699260 |
| 3 6 | 1 1 | 10 | | -0.699260 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 4 1 2 3 | 10 3 | (-) 82 | 0.009769 |
| 5 4 1 1 | 6 1 2 3 | 12 3 | (-) 84 | -0.009769 |
| 5 4 1 1 | 4 1 3 3 | 16 3 | (+) 88 | -0.005371 |
| 5 4 1 1 | 4 1 3 3 | 16 3 | (-) 88 | -0.006341 |
| 5 4 1 1 | 6 1 3 3 | 18 3 | (+) 90 | 0.005371 |
| 5 4 1 1 | 6 1 3 3 | 18 3 | (-) 90 | 0.006341 |
| 1 4 5 1 | 1 1 1 3 | 23 3 | (-) 95 | -0.004090 |
| 1 4 5 1 | 3 1 1 3 | 25 3 | (-) 97 | 0.004090 |
| 5 3 1 2 | 4 2 3 1 | 16 5 | (-) 160 | -0.014258 |
| 5 3 1 2 | 6 2 3 1 | 18 5 | (-) 162 | 0.014258 |
| 7 3 3 2 | 2 2 1 1 | 22 5 | (+) 166 | 0.010826 |
| 7 3 3 2 | 2 2 1 1 | 22 5 | (-) 166 | 0.012980 |
| 1 3 5 2 | 2 2 1 1 | 24 5 | (+) 168 | -0.010826 |
| 1 3 5 2 | 2 2 1 1 | 24 5 | (-) 168 | -0.012980 |
| 1 3 5 2 | 2 2 2 1 | 29 5 | (-) 173 | 0.013570 |
| 1 3 5 2 | 4 2 2 1 | 31 5 | (-) 175 | -0.013570 |
| 3 3 7 2 | 1 2 1 1 | 35 5 | (+) 179 | -0.008176 |
| 3 3 7 2 | 1 2 1 1 | 35 5 | (-) 179 | -0.008581 |
| 5 2 1 3 | 1 1 1 1 | 1 6 | (+) 181 | 0.008176 |
| 5 2 1 3 | 1 1 1 1 | 1 6 | (-) 181 | 0.008581 |
| 7 2 3 3 | 2 2 1 1 | 22 7 | (-) 238 | 0.008651 |
| 1 2 5 3 | 2 2 1 1 | 24 7 | (-) 240 | -0.006282 |
| 5 8 1 5 | 6 1 2 1 | 12 8 | (+) 264 | 0.003950 |
| 5 8 1 5 | 6 1 2 1 | 12 8 | (-) 264 | 0.006282 |
| 5 8 1 5 | 2 1 3 1 | 14 8 | (-) 266 | -0.008651 |
| 5 7 1 6 | 2 2 2 1 | 8 11 | (-) 368 | 0.007037 |
| 5 7 1 6 | 4 2 2 1 | 10 11 | (-) 370 | -0.007037 |
| 5 6 1 7 | 1 2 1 1 | 1 13 | (-) 433 | -0.005789 |
| 5 6 1 7 | 3 2 1 1 | 3 13 | (+) 435 | 0.004611 |
| 5 6 1 7 | 3 2 1 1 | 3 13 | (-) 435 | 0.004496 |
| 5 6 1 7 | 3 2 2 1 | 9 13 | (+) 441 | -0.003843 |
| 5 6 1 7 | 3 2 2 1 | 9 13 | (-) 441 | -0.004603 |
| 5 6 1 7 | 2 2 3 1 | 14 13 | (-) 446 | 0.008674 |
| 5 6 1 7 | 4 2 3 1 | 16 13 | (+) 448 | -0.005467 |
| 5 6 1 7 | 4 2 3 1 | 16 13 | (-) 448 | -0.015534 |
| 6 6 2 7 | 1 2 1 1 | 19 13 | (-) 451 | 0.004138 |
| 6 6 2 7 | 2 2 1 1 | 20 13 | (-) 452 | -0.009675 |
| 1 6 5 7 | 2 1 1 1 | 24 12 | (-) 420 | 0.015534 |
| 1 6 5 7 | 4 1 1 1 | 26 12 | (-) 422 | -0.008674 |
| 1 6 5 7 | 2 1 2 1 | 29 12 | (-) 425 | -0.004138 |
| 1 6 5 7 | 5 1 2 1 | 32 12 | (+) 428 | 0.011712 |
| 1 6 5 7 | 5 1 2 1 | 32 12 | (-) 428 | 0.009675 |
| 1 6 5 7 | 5 2 1 1 | 27 13 | (+) 459 | -0.004611 |
| 1 6 5 7 | 5 2 1 1 | 27 13 | (-) 459 | -0.004496 |
| 1 6 5 7 | 2 2 2 1 | 29 13 | (+) 461 | 0.004700 |
| 1 6 5 7 | 2 2 2 1 | 29 13 | (-) 461 | 0.005789 |
| 2 6 6 7 | 1 2 1 1 | 33 13 | (-) 465 | 0.004603 |
| 6 4 1 2 | 1 1 2 1 | 3 7 | (+) 609 | -0.005119 |
| 6 4 1 2 | 1 1 2 1 | 3 7 | (-) 609 | 0.004901 |
| 6 4 1 2 | 1 1 3 1 | 5 7 | (+) 611 | 0.014358 |
| 1 4 6 2 | 1 1 1 1 | 18 7 | (-) 624 | 0.013986 |
| 1 4 6 2 | 2 1 1 1 | 19 7 | (-) 625 | -0.005564 |
| 1 4 6 2 | 3 1 1 1 | 20 7 | (-) 626 | -0.003885 |
| 6 1 1 3 | 1 1 3 1 | 5 8 | (+) 634 | -0.011282 |
| 1 1 6 3 | 1 1 1 1 | 18 8 | (-) 647 | -0.005328 |
| 6 7 1 5 | 1 2 2 2 | 3 16 | (-) 816 | 0.003891 |
| 6 7 1 5 | 2 2 3 2 | 6 16 | (-) 819 | -0.005962 |
| 5 7 2 5 | 1 2 1 2 | 7 16 | (-) 820 | -0.004929 |
| 5 7 2 5 | 3 2 1 2 | 9 16 | (+) 822 | 0.005951 |
| 5 7 2 5 | 4 2 1 2 | 10 16 | (-) 823 | -0.004929 |
| 2 7 5 5 | 2 2 2 2 | 17 16 | (-) 830 | -0.004280 |
| 1 7 6 5 | 1 2 1 2 | 18 16 | (-) 831 | 0.010827 |
| 1 7 6 5 | 4 2 1 2 | 21 16 | (-) 834 | 0.004280 |
| 6 5 1 7 | 2 2 3 1 | 6 19 | (-) 888 | -0.004099 |
| 5 5 2 7 | 1 2 1 1 | 7 19 | (-) 889 | -0.003922 |
| 5 5 2 7 | 2 2 1 1 | 8 19 | (-) 890 | -0.004002 |
| 5 5 2 7 | 4 2 1 1 | 10 19 | (-) 892 | -0.003922 |
| 1 5 6 7 | 1 1 1 1 | 18 18 | (+) 877 | -0.010435 |
| 1 5 6 7 | 1 1 1 1 | 18 18 | (-) 877 | 0.010821 |
| 1 5 6 7 | 2 1 1 1 | 19 18 | (+) 878 | 0.003873 |
| 1 5 6 7 | 2 1 1 1 | 19 18 | (-) 878 | -0.004329 |
| 1 5 6 7 | 1 2 1 1 | 18 19 | (+) 900 | -0.013696 |
| 1 5 6 7 | 1 2 1 1 | 18 19 | (-) 900 | 0.011737 |
| 1 5 6 7 | 2 2 1 1 | 19 19 | (+) 901 | 0.004723 |
| 1 5 6 7 | 2 2 1 1 | 19 19 | (-) 901 | -0.003841 |
| 1 5 6 7 | 1 4 1 1 | 18 21 | (-) 946 | -0.004067 |
| 7 1 1 2 | 1 2 2 1 | 3 8 | (+) 1161 | 0.005119 |
| 7 1 1 2 | 1 2 2 1 | 3 8 | (-) 1161 | -0.004901 |
| 7 1 1 2 | 1 2 3 1 | 5 8 | (+) 1163 | -0.014358 |
| 7 1 1 2 | 1 3 3 1 | 5 9 | (+) 1186 | 0.011282 |
| 3 1 5 2 | 2 2 2 1 | 17 8 | (-) 1175 | -0.013986 |
| 3 1 5 2 | 2 3 2 1 | 17 9 | (-) 1198 | 0.005328 |
| 4 1 6 2 | 1 2 1 1 | 18 8 | (-) 1176 | 0.005564 |
| 1 1 7 2 | 1 2 1 1 | 19 8 | (-) 1177 | 0.003885 |
| 7 6 1 5 | 1 2 2 2 | 3 16 | (-) 1345 | -0.003891 |
| 7 6 1 5 | 2 2 3 2 | 6 16 | (-) 1348 | 0.005962 |
| 5 6 3 5 | 1 2 1 2 | 8 16 | (+) 1350 | -0.005951 |
| 5 6 3 5 | 2 2 1 2 | 9 16 | (-) 1351 | -0.004929 |
| 5 6 3 5 | 5 2 1 2 | 12 16 | (-) 1354 | 0.004929 |
| 3 6 5 5 | 2 2 2 2 | 17 16 | (-) 1359 | -0.010827 |
| 1 6 7 5 | 2 2 1 2 | 20 16 | (-) 1362 | 0.004280 |
| 1 6 7 5 | 5 2 1 2 | 23 16 | (-) 1365 | 0.004280 |
| 7 5 1 6 | 2 4 3 1 | 6 20 | (-) 1440 | 0.004099 |
| 8 5 2 6 | 1 4 1 1 | 7 20 | (-) 1441 | 0.004002 |
| 5 5 3 6 | 2 4 1 1 | 9 20 | (-) 1443 | -0.003922 |
| 5 5 3 6 | 5 4 1 1 | 12 20 | (-) 1446 | 0.003922 |
| 3 5 5 6 | 2 3 2 1 | 17 19 | (-) 1428 | -0.010821 |
| 3 5 5 6 | 2 4 2 1 | 17 20 | (-) 1451 | -0.011737 |
| 3 5 5 6 | 2 6 2 1 | 17 22 | (-) 1497 | 0.004067 |
| 4 5 6 6 | 1 3 1 1 | 18 19 | (-) 1429 | 0.004329 |
| 4 5 6 6 | 1 4 1 1 | 18 20 | (-) 1452 | 0.003841 |
| 4 1 5 1 | 1 5 2 3 | 9 15 | (+) 1717 | 0.003950 |
| 8 5 1 5 | 1 1 2 2 | 2 26 | (-) 1853 | -0.004677 |
| 6 5 3 5 | 1 1 1 2 | 6 26 | (+) 1857 | -0.005467 |
| 6 5 3 5 | 1 1 1 2 | 6 26 | (-) 1857 | -0.011052 |
| 6 5 3 5 | 2 1 1 2 | 7 26 | (+) 1858 | 0.004700 |
| 6 5 3 5 | 1 2 1 2 | 6 27 | (-) 1870 | 0.004138 |
| 6 5 3 5 | 2 5 1 2 | 7 30 | (+) 1910 | -0.003843 |
| 6 5 3 5 | 2 6 1 2 | 7 31 | (-) 1923 | 0.004677 |
| 4 5 5 5 | 1 1 1 2 | 8 26 | (-) 1859 | -0.004193 |
| 4 5 5 5 | 1 2 2 2 | 9 27 | (-) 1873 | -0.011998 |
| 3 5 6 5 | 2 2 1 2 | 11 27 | (+) 1875 | 0.011712 |
| 3 5 6 5 | 2 2 1 2 | 11 27 | (-) 1875 | -0.005355 |
| 3 5 6 5 | 2 6 1 2 | 11 31 | (-) 1927 | 0.004193 |
| 2 5 7 5 | 2 6 1 2 | 13 31 | (-) 1929 | 0.011052 |
| 8 6 1 6 | 1 2 1 1 | 1 33 | (-) 1943 | 0.005355 |
| 8 6 1 6 | 1 2 3 1 | 3 33 | (-) 1945 | 0.011998 |
| 3 6 6 6 | 2 1 1 1 | 11 32 | (-) 1940 | 0.004138 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9927
Printed all single excitations greater than 0.199096
Printed all double excitations greater than 0.003800
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.263437
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.263435 34.379822
Converged root to diff. 0.000001 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 1 -197.571756754762760
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 34.3798 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1987 %
Double Excitation Contribution (+/-): 0.1932 % / 0.6081 %
||T1||/||T2|| : 11.1266
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 | | 0.696158 |
| 3 6 | 1 1 | 10 | | 0.696158 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 1 1 1 1 | 18 7 | (-) 624 | 0.021530 |
| 3 1 5 2 | 2 2 2 1 | 17 8 | (-) 1175 | 0.021530 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9850
Printed all single excitations greater than 0.199197
Printed all double excitations greater than 0.017903
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -198.4605857228
Total MP2 energy: -198.8225374770
Total CC2 energy: -198.8237051800
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 1.3981172 | 38.04470 | 306851.259 | 96.45 |
| ^1Ag | 2 | 1.4811720 | 40.30474 | 325079.675 | 98.36 |
| ^1Ag | 3 | 1.5988257 | 43.50626 | 350901.684 | 96.80 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 1.2918988 | 35.15435 | 283539.002 | 99.39 |
| ^3Ag | 2 | 1.3885121 | 37.78334 | 304743.173 | 99.42 |
| ^3Ag | 3 | 1.4253378 | 38.78541 | 312825.480 | 99.52 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.6083683 | 16.55454 | 133521.402 | 98.07 |
| ^1B3u | 2 | 1.2660770 | 34.45171 | 277871.790 | 97.05 |
| ^1B3u | 3 | 1.7331351 | 47.16101 | 380379.189 | 98.16 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.5386398 | 14.65713 | 118217.763 | 99.37 |
| ^3B3u | 2 | 1.2363914 | 33.64392 | 271356.546 | 99.04 |
| ^3B3u | 3 | 1.7038916 | 46.36525 | 373960.980 | 99.43 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.6083683 | 16.55454 | 133521.402 | 98.07 |
| ^1B2u | 2 | 1.2660770 | 34.45171 | 277871.790 | 97.05 |
| ^1B2u | 3 | 1.7331351 | 47.16101 | 380379.189 | 98.16 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.5386398 | 14.65713 | 118217.763 | 99.37 |
| ^3B2u | 2 | 1.2363914 | 33.64392 | 271356.546 | 99.04 |
| ^3B2u | 3 | 1.7038916 | 46.36525 | 373960.980 | 99.43 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 1.4699011 | 39.99804 | 322606.000 | 98.37 |
| ^1B1g | 2 | 1.4811721 | 40.30474 | 325079.697 | 98.14 |
| ^1B1g | 3 | 1.7434267 | 47.44105 | 382637.924 | 96.56 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 1.4253381 | 38.78542 | 312825.561 | 99.52 |
| ^3B1g | 2 | 1.4705160 | 40.01478 | 322740.964 | 99.37 |
| ^3B1g | 3 | 1.7201195 | 46.80683 | 377522.580 | 98.56 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 1.0774500 | 29.31891 | 236472.942 | 97.78 |
| ^1B1u | 2 | 1.3110033 | 35.67421 | 287731.958 | 98.17 |
| ^1B1u | 3 | 1.4225368 | 38.70920 | 312210.739 | 97.47 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.9360751 | 25.47190 | 205444.738 | 99.47 |
| ^3B1u | 2 | 1.2060170 | 32.81739 | 264690.124 | 99.53 |
| ^3B1u | 3 | 1.2655201 | 34.43655 | 277749.558 | 99.40 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 1.0237442 | 27.85750 | 224685.875 | 97.13 |
| ^1B2g | 2 | 1.3468255 | 36.64899 | 295594.026 | 97.94 |
| ^1B2g | 3 | 1.4695218 | 39.98772 | 322522.749 | 97.85 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.9625037 | 26.19106 | 211245.151 | 99.17 |
| ^3B2g | 2 | 1.3342249 | 36.30611 | 292828.507 | 99.35 |
| ^3B2g | 3 | 1.4191809 | 38.61788 | 311474.210 | 99.32 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 1.0237442 | 27.85750 | 224685.875 | 97.13 |
| ^1B3g | 2 | 1.3468255 | 36.64899 | 295594.026 | 97.94 |
| ^1B3g | 3 | 1.4695218 | 39.98772 | 322522.749 | 97.85 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.9625037 | 26.19106 | 211245.151 | 99.17 |
| ^3B3g | 2 | 1.3342249 | 36.30611 | 292828.507 | 99.35 |
| ^3B3g | 3 | 1.4191809 | 38.61788 | 311474.210 | 99.32 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 1.3053198 | 35.51956 | 286484.587 | 98.25 |
| ^1Au | 2 | 1.3110031 | 35.67421 | 287731.927 | 98.17 |
| ^1Au | 3 | 1.9100341 | 51.97467 | 419204.024 | 96.56 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 1.2655201 | 34.43655 | 277749.556 | 99.40 |
| ^3Au | 2 | 1.3060049 | 35.53820 | 286634.935 | 99.31 |
| ^3Au | 3 | 1.8866198 | 51.33754 | 414065.175 | 98.63 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -197.4255879590
2 ^1Ag -197.3425331836
3 ^1Ag -197.2248794543
1 ^3Ag -197.5318064193
2 ^3Ag -197.4351931047
3 ^3Ag -197.3983674022
1 ^1B3u -198.2153369037
2 ^1B3u -197.5576281350
3 ^1B3u -197.0905700551
1 ^3B3u -198.2850654133
2 ^3B3u -197.5873137722
3 ^3B3u -197.1198135686
1 ^1B2u -198.2153369037
2 ^1B2u -197.5576281350
3 ^1B2u -197.0905700551
1 ^3B2u -198.2850654133
2 ^3B2u -197.5873137722
3 ^3B2u -197.1198135686
1 ^1B1g -197.3538040768
2 ^1B1g -197.3425330822
3 ^1B1g -197.0802784995
1 ^3B1g -197.3983670345
2 ^3B1g -197.3531891334
3 ^3B1g -197.1035857231
1 ^1B1u -197.7462551667
2 ^1B1u -197.5127019048
3 ^1B1u -197.4011683720
1 ^3B1u -197.8876300707
2 ^3B1u -197.6176882246
3 ^3B1u -197.5581850658
1 ^1B2g -197.7999609997
2 ^1B2g -197.4768796867
3 ^1B2g -197.3541833964
1 ^3B2g -197.8612014433
2 ^3B2g -197.4894803168
3 ^3B2g -197.4045242425
1 ^1B3g -197.7999609997
2 ^1B3g -197.4768796867
3 ^1B3g -197.3541833964
1 ^3B3g -197.8612014433
2 ^3B3g -197.4894803168
3 ^3B3g -197.4045242425
1 ^1Au -197.5183853426
2 ^1Au -197.5127020462
3 ^1Au -196.9136710893
1 ^3Au -197.5581850750
2 ^3Au -197.5177003071
3 ^3Au -196.9370854109
Total SCF energy: -198.4605857228
Total RSTAR energy: -198.8237051800
Total CCSD energy: -198.8309869311
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 1.3194918 | 35.90520 | 289594.968 | 57.74 |
| ^1Ag | 2 | 1.3449586 | 36.59819 | 295184.290 | 6.55 |
| ^1Ag | 3 | 1.4375018 | 39.11641 | 315495.183 | 68.64 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 1.2854183 | 34.97801 | 282116.711 | 99.23 |
| ^3Ag | 2 | 1.3820368 | 37.60714 | 303322.020 | 99.32 |
| ^3Ag | 3 | 1.4227971 | 38.71628 | 312267.870 | 99.49 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.6078253 | 16.53977 | 133402.242 | 97.64 |
| ^1B3u | 2 | 1.2614202 | 34.32499 | 276849.721 | 95.90 |
| ^1B3u | 3 | 1.7273536 | 47.00368 | 379110.284 | 97.50 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.5366474 | 14.60292 | 117780.497 | 99.28 |
| ^3B3u | 2 | 1.2309914 | 33.49698 | 270171.375 | 98.82 |
| ^3B3u | 3 | 1.6974181 | 46.18910 | 372540.218 | 99.27 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.6078253 | 16.53977 | 133402.242 | 97.64 |
| ^1B2u | 2 | 1.2614202 | 34.32499 | 276849.721 | 95.90 |
| ^1B2u | 3 | 1.7273536 | 47.00368 | 379110.284 | 97.50 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.5366474 | 14.60292 | 117780.497 | 99.28 |
| ^3B2u | 2 | 1.2309914 | 33.49698 | 270171.375 | 98.82 |
| ^3B2u | 3 | 1.6974181 | 46.18910 | 372540.218 | 99.27 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 1.3449584 | 36.59818 | 295184.236 | 3.68 |
| ^1B1g | 2 | 1.4681951 | 39.95162 | 322231.567 | 98.10 |
| ^1B1g | 3 | 1.4842934 | 40.38968 | 325764.736 | 94.74 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 1.3104327 | 35.65869 | 287606.729 | 10.68 |
| ^3B1g | 2 | 1.4227973 | 38.71628 | 312267.902 | 99.49 |
| ^3B1g | 3 | 1.4717948 | 40.04957 | 323021.617 | 98.72 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 1.0760780 | 29.28157 | 236171.830 | 97.19 |
| ^1B1u | 2 | 1.3098516 | 35.64287 | 287479.190 | 97.80 |
| ^1B1u | 3 | 1.4239590 | 38.74789 | 312522.864 | 96.86 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.9319938 | 25.36084 | 204548.984 | 99.38 |
| ^3B1u | 2 | 1.2029824 | 32.73482 | 264024.107 | 99.47 |
| ^3B1u | 3 | 1.2635806 | 34.38378 | 277323.882 | 99.32 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 1.0150665 | 27.62136 | 222781.341 | 95.36 |
| ^1B2g | 2 | 1.3392141 | 36.44187 | 293923.521 | 96.76 |
| ^1B2g | 3 | 1.4649028 | 39.86203 | 321509.009 | 96.99 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.9574257 | 26.05288 | 210130.655 | 98.94 |
| ^3B2g | 2 | 1.3270099 | 36.10978 | 291245.015 | 99.13 |
| ^3B2g | 3 | 1.4150096 | 38.50437 | 310558.704 | 99.12 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 1.0150665 | 27.62136 | 222781.341 | 95.36 |
| ^1B3g | 2 | 1.3392141 | 36.44187 | 293923.521 | 96.76 |
| ^1B3g | 3 | 1.4649028 | 39.86203 | 321509.009 | 96.99 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.9574257 | 26.05288 | 210130.655 | 98.94 |
| ^3B3g | 2 | 1.3270099 | 36.10978 | 291245.015 | 99.13 |
| ^3B3g | 3 | 1.4150096 | 38.50437 | 310558.704 | 99.12 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 1.3034535 | 35.46878 | 286074.985 | 97.71 |
| ^1Au | 2 | 1.3098516 | 35.64287 | 287479.190 | 97.80 |
| ^1Au | 3 | 1.6058475 | 43.69733 | 352442.790 | 0.87 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 1.2635805 | 34.38377 | 277323.854 | 99.32 |
| ^3Au | 2 | 1.3031582 | 35.46074 | 286010.156 | 99.22 |
| ^3Au | 3 | 1.6117873 | 43.85896 | 353746.415 | 3.49 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -197.5114951571
2 ^1Ag -197.4860283302
3 ^1Ag -197.3934850952
1 ^3Ag -197.5455686057
2 ^3Ag -197.4489501041
3 ^3Ag -197.4081898151
1 ^1B3u -198.2231615884
2 ^1B3u -197.5695667743
3 ^1B3u -197.1036333642
1 ^3B3u -198.2943394961
2 ^3B3u -197.5999955585
3 ^3B3u -197.1335687890
1 ^1B2u -198.2231615884
2 ^1B2u -197.5695667743
3 ^1B2u -197.1036333642
1 ^3B2u -198.2943394961
2 ^3B2u -197.5999955585
3 ^3B2u -197.1335687890
1 ^1B1g -197.4860285772
2 ^1B1g -197.3627918712
3 ^1B1g -197.3466935677
1 ^3B1g -197.5205542418
2 ^3B1g -197.4081896680
3 ^3B1g -197.3591921385
1 ^1B1u -197.7549088873
2 ^1B1u -197.5211353516
3 ^1B1u -197.4070279757
1 ^3B1u -197.8989931774
2 ^3B1u -197.6280045745
3 ^3B1u -197.5674063414
1 ^1B2g -197.8159204456
2 ^1B2g -197.4917728163
3 ^1B2g -197.3660840876
1 ^3B2g -197.8735612125
2 ^3B2g -197.5039769878
3 ^3B2g -197.4159773459
1 ^1B3g -197.8159204456
2 ^1B3g -197.4917728163
3 ^1B3g -197.3660840876
1 ^3B3g -197.8735612125
2 ^3B3g -197.5039769878
3 ^3B3g -197.4159773459
1 ^1Au -197.5275333818
2 ^1Au -197.5211353513
3 ^1Au -197.2251394089
1 ^3Au -197.5674064672
2 ^3Au -197.5278287648
3 ^3Au -197.2191996532
Total SCF energy: -198.4605857228
Total RSTAR energy: -198.8309869311
Total CC3 energy: -198.8351919989
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 1.2150798 | 33.06400 | 266679.185 | 1.67 |
| ^1Ag | 2 | 1.2248095 | 33.32876 | 268814.603 | 20.01 |
| ^1Ag | 3 | 1.4080302 | 38.31445 | 309026.903 | 87.23 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 1.2865999 | 35.01017 | 282376.043 | 99.16 |
| ^3Ag | 2 | 1.3822647 | 37.61334 | 303372.027 | 99.26 |
| ^3Ag | 3 | 1.4228237 | 38.71700 | 312273.710 | 99.44 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.6085930 | 16.56066 | 133570.714 | 97.47 |
| ^1B3u | 2 | 1.2623190 | 34.34945 | 277046.986 | 95.21 |
| ^1B3u | 3 | 1.7258319 | 46.96227 | 378776.310 | 97.08 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.5375311 | 14.62696 | 117974.430 | 99.23 |
| ^3B3u | 2 | 1.2320262 | 33.52514 | 270398.488 | 98.63 |
| ^3B3u | 3 | 1.6959816 | 46.15001 | 372224.938 | 99.12 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.6085930 | 16.56066 | 133570.714 | 97.47 |
| ^1B2u | 2 | 1.2623190 | 34.34945 | 277046.986 | 95.21 |
| ^1B2u | 3 | 1.7258319 | 46.96227 | 378776.310 | 97.08 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.5375311 | 14.62696 | 117974.430 | 99.23 |
| ^3B2u | 2 | 1.2320262 | 33.52514 | 270398.488 | 98.63 |
| ^3B2u | 3 | 1.6959816 | 46.15001 | 372224.938 | 99.12 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 1.2150797 | 33.06400 | 266679.162 | 0.91 |
| ^1B1g | 2 | 1.4685681 | 39.96177 | 322313.446 | 97.95 |
| ^1B1g | 3 | 1.4821873 | 40.33237 | 325302.498 | 96.71 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 1.1745488 | 31.96110 | 257783.670 | 2.94 |
| ^3B1g | 2 | 1.4228252 | 38.71704 | 312274.036 | 99.44 |
| ^3B1g | 3 | 1.4699601 | 39.99965 | 322618.951 | 99.05 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 1.0755140 | 29.26622 | 236048.037 | 96.89 |
| ^1B1u | 2 | 1.3100357 | 35.64788 | 287519.599 | 97.50 |
| ^1B1u | 3 | 1.4240950 | 38.75160 | 312552.713 | 96.12 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.9320743 | 25.36303 | 204566.653 | 99.34 |
| ^3B1u | 2 | 1.2032742 | 32.74276 | 264088.150 | 99.39 |
| ^3B1u | 3 | 1.2634358 | 34.37984 | 277292.098 | 99.20 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 1.0152165 | 27.62545 | 222814.272 | 94.48 |
| ^1B2g | 2 | 1.3402943 | 36.47126 | 294160.603 | 96.09 |
| ^1B2g | 3 | 1.4650407 | 39.86578 | 321539.261 | 96.35 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.9581824 | 26.07347 | 210296.737 | 98.77 |
| ^3B2g | 2 | 1.3283567 | 36.14642 | 291540.588 | 98.97 |
| ^3B2g | 3 | 1.4151537 | 38.50829 | 310590.341 | 98.86 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 1.0152165 | 27.62545 | 222814.272 | 94.48 |
| ^1B3g | 2 | 1.3402943 | 36.47126 | 294160.603 | 96.09 |
| ^1B3g | 3 | 1.4650407 | 39.86578 | 321539.261 | 96.35 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.9581824 | 26.07347 | 210296.737 | 98.77 |
| ^3B3g | 2 | 1.3283567 | 36.14642 | 291540.588 | 98.97 |
| ^3B3g | 3 | 1.4151537 | 38.50829 | 310590.341 | 98.86 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 1.3032739 | 35.46389 | 286035.546 | 97.10 |
| ^1Au | 2 | 1.3100358 | 35.64789 | 287519.621 | 97.50 |
| ^1Au | 3 | 1.5017944 | 40.86590 | 329605.770 | 1.11 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 1.2634352 | 34.37982 | 277291.982 | 99.20 |
| ^3Au | 2 | 1.3032119 | 35.46220 | 286021.948 | 99.10 |
| ^3Au | 3 | 1.5082047 | 41.04034 | 331012.657 | 3.21 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -197.6201122156
2 ^1Ag -197.6103825338
3 ^1Ag -197.4271618124
1 ^3Ag -197.5485920685
2 ^3Ag -197.4529273244
3 ^3Ag -197.4123682734
1 ^1B3u -198.2265990422
2 ^1B3u -197.5728730360
3 ^1B3u -197.1093601300
1 ^3B3u -198.2976609401
2 ^3B3u -197.6031658258
3 ^3B3u -197.1392103768
1 ^1B2u -198.2265990422
2 ^1B2u -197.5728730360
3 ^1B2u -197.1093601300
1 ^3B2u -198.2976609401
2 ^3B2u -197.6031658258
3 ^3B2u -197.1392103768
1 ^1B1g -197.6201123207
2 ^1B1g -197.3666238690
3 ^1B1g -197.3530047477
1 ^3B1g -197.6606431658
2 ^3B1g -197.4123667885
3 ^3B1g -197.3652318856
1 ^1B1u -197.7596779983
2 ^1B1u -197.5251563003
3 ^1B1u -197.4110970397
1 ^3B1u -197.9031177378
2 ^3B1u -197.6319178422
3 ^3B1u -197.5717562276
1 ^1B2g -197.8199754666
2 ^1B2g -197.4948976589
3 ^1B2g -197.3701513134
1 ^3B2g -197.8770095528
2 ^3B2g -197.5068353288
3 ^3B2g -197.4200382664
1 ^1B3g -197.8199754666
2 ^1B3g -197.4948976589
3 ^1B3g -197.3701513134
1 ^3B3g -197.8770095528
2 ^3B3g -197.5068353288
3 ^3B3g -197.4200382664
1 ^1Au -197.5319181447
2 ^1Au -197.5251562026
3 ^1Au -197.3333975948
1 ^3Au -197.5717567548
2 ^3Au -197.5319801009
3 ^3Au -197.3269873482
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 1667.430 322.027
Date and time (Linux) : Wed Oct 9 09:50:16 2019
Host name : nazare089.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 27 minutes 48 seconds
Total wall time used in DALTON: 5 minutes 22 seconds
Date and time (Linux) : Wed Oct 9 09:50:16 2019
Host name : nazare089.cluster
Reference in New Issue View Git Blame Copy Permalink