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BSE-PES/Data/diatomics/F2/DZ-FC/f2_f2-13.out
Pierre-Francois Loos 1f055f22a6 data
2020-01-30 22:41:00 +01:00

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************************************************************************
*************** Dalton - An Electronic Structure Program ***************
************************************************************************
This is output from DALTON release Dalton2017.alpha (2017)
( Web site: http://daltonprogram.org )
----------------------------------------------------------------------------
NOTE:
Dalton is an experimental code for the evaluation of molecular
properties using (MC)SCF, DFT, CI, and CC wave functions.
The authors accept no responsibility for the performance of
the code or for the correctness of the results.
The code (in whole or part) is provided under a licence and
is not to be reproduced for further distribution without
the written permission of the authors or their representatives.
See the home page "http://daltonprogram.org" for further information.
If results obtained with this code are published,
the appropriate citations would be both of:
K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
P. Dahle, E. K. Dalskov, U. Ekstroem,
T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
P. Joergensen, J. Kauczor, S. Kirpekar,
T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
and H. Agren,
"The Dalton quantum chemistry program system",
WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
and
Dalton, a Molecular Electronic Structure Program,
Release Dalton2017.alpha (2017), see http://daltonprogram.org
----------------------------------------------------------------------------
Authors in alphabetical order (major contribution(s) in parenthesis):
Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
Celestino Angeli, University of Ferrara, Italy (NEVPT2)
Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
Ove Christiansen, Aarhus University, Denmark (CC module)
Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
Paal Dahle, University of Oslo, Norway (Parallelization)
Erik K. Dalskov, UNI-C, Denmark (SOPPA)
Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
Heike Fliegl, University of Oslo, Norway (CCSD(R12))
Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
Christof Haettig, Ruhr-University Bochum, Germany (CC module)
Kasper Hald, Aarhus University, Denmark (CC module)
Asger Halkier, Aarhus University, Denmark (CC module)
Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
Alf Christian Hennum, University of Oslo, Norway (Parity violation)
Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
Maria Francesca Iozzi, University of Oslo, Norway (RPA)
Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Anders Osted, Copenhagen University, Denmark (QM/MM)
Martin J. Packer, University of Sheffield, UK (SOPPA)
Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
David P. Tew, University of Bristol, England (CCSD(R12))
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
--------------------------------------------------------------------------------
Date and time (Linux) : Wed Oct 9 09:57:56 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-FC
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
.FREEZE
2 0
*CCEXCI
.NCCEXCI
3 3 3 3 3 3 3 3
3 3 3 3 3 3 3 3
**END OF DALTON INPUT
Content of the .mol file
----------------------------
BASIS
cc-pVDZ
N2/Scan
Dalton Run w/o symmetry
AtomTypes=1 Charge=0 Cartesian
Charge=9.0 Atoms=2
F 0.0000000 0.0000000000 0.000
F 0.00000000 0.0000000000 1.300
*******************************************************************
*********** 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 0.65000000 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 0.6500000000
F / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -0.6500000000
Symmetry Coordinates
--------------------
Number of coordinates in each symmetry: 1 1 1 0 1 1 1 0
Symmetry Ag ( 1)
1 F z [ 3 - 6 ]/2
Symmetry B3u ( 2)
2 F x [ 1 + 4 ]/2
Symmetry B2u ( 3)
3 F y [ 2 + 5 ]/2
Symmetry B1u ( 5)
4 F z [ 3 + 6 ]/2
Symmetry B2g ( 6)
5 F x [ 1 - 4 ]/2
Symmetry B3g ( 7)
6 F y [ 2 - 5 ]/2
Interatomic separations (in Angstrom):
--------------------------------------
F _1 F _2
------ ------
F _1: 0.000000
F _2: 0.687930 0.000000
Max interatomic separation is 0.6879 Angstrom ( 1.3000 Bohr)
between atoms 2 and 1, "F _2" and "F _1".
Min YX interatomic separation is 0.6879 Angstrom ( 1.3000 Bohr)
@ WARNING: Number of short HX and YX bond lengths: 0 1
@ WARNING: If not intentional, maybe your coordinates were in Angstrom,
@ WARNING: but "Angstrom" was not specified in .mol file
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: F _2 F _1 0.687930
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 4.495480 0.000000 1.000000 0.000000
IC 4.495480 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 112419.36 MHz ( 3.749906 cm-1)
@ Nuclear repulsion energy : 62.307692307692 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
-26.540400 -2.292514 -0.595222
Huckel EHT eigenvalues for symmetry : 2
-0.986717
Huckel EHT eigenvalues for symmetry : 3
-0.986717
Huckel EHT eigenvalues for symmetry : 5
-26.470129 -1.243635 -0.228500
Huckel EHT eigenvalues for symmetry : 6
-0.473283
Huckel EHT eigenvalues for symmetry : 7
-0.473283
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Oct 9 09:57:56 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
-Implicit frozen core calculation
-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 -195.014219504 6.38D+00 -1.95D+02 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.947353
@ MULPOP F _1 -0.00; F _2 -0.00;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -196.198434774 1.52D+00 -1.18D+00 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.935641
@ MULPOP F _1 0.00; F _2 0.00;
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 3 -196.291938950 5.57D-01 -9.35D-02 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.952859
@ MULPOP F _1 -0.00; F _2 -0.00;
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 4 -196.302248332 6.01D-02 -1.03D-02 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.947869
@ MULPOP F _1 0.00; F _2 0.00;
-----------------------------------------------------------------------------
@ 5 -196.302508440 8.39D-03 -2.60D-04 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.948217
@ MULPOP F _1 0.00; F _2 0.00;
-----------------------------------------------------------------------------
@ 6 -196.302512102 7.92D-04 -3.66D-06 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.948164
@ MULPOP F _1 -0.00; F _2 -0.00;
-----------------------------------------------------------------------------
@ 7 -196.302512138 1.03D-04 -3.66D-08 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.948168
@ MULPOP F _1 -0.00; F _2 -0.00;
-----------------------------------------------------------------------------
@ 8 -196.302512139 3.79D-06 -3.27D-10 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.948167
@ MULPOP F _1 -0.00; F _2 -0.00;
-----------------------------------------------------------------------------
@ 9 -196.302512139 4.31D-07 -7.96D-13 3 1 1 0 2 1 1 0
@ *** DIIS converged in 9 iterations !
@ Converged SCF energy, gradient: -196.302512138648 4.31D-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 -26.46318706 -2.88992481 -1.10083311 1.11403220 1.52006873
3.19955765 5.08295314 7.71386653
2 B3u -1.39603601 1.12139362 3.73156196
3 B2u -1.39603601 1.12139362 3.73156196
4 B1g 3.19955765
5 B1u -26.44080049 -1.20958439 0.88097712 2.37629299 3.14585311
4.51801708 7.21696722 9.02057669
6 B2g -0.24711291 1.54673887 5.98040336
7 B3g -0.24711291 1.54673887 5.98040336
8 Au 4.51801708
E(LUMO) : 0.88097712 au (symmetry 5)
- E(HOMO) : -0.24711291 au (symmetry 7)
------------------------------------------
gap : 1.12809003 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.029 0.007
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep Ag in D2h )
@ Total charge of molecule: 0
@ Final HF energy: -196.302512138648
@ Nuclear repulsion: 62.307692307692
@ Electronic energy: -258.610204446340
@ Final gradient norm: 0.000000431061
Date and time (Linux) : Wed Oct 9 09:57:56 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 0.7067 -0.0394 0.0003 0.1326 0.3596 -0.0000 0.3188
2 F :s 0.0068 0.6348 0.2487 0.4696 1.5373 -0.0000 0.6287
3 F :s -0.0020 -0.2351 0.2176 -0.2000 -1.9071 0.0000 -0.7693
4 F :pz -0.0054 -0.4293 0.6613 -0.4546 0.4508 0.0000 -0.2933
5 F :pz 0.0036 0.1847 -0.1560 1.3537 -0.3220 -0.0000 0.7434
6 F :dxx -0.0014 -0.0123 0.0100 0.0047 0.0860 -0.3162 0.3631
7 F :dyy -0.0014 -0.0123 0.0100 0.0047 0.0860 0.3162 0.3631
8 F :dzz -0.0001 0.0276 -0.0265 0.0300 0.1141 -0.0000 -0.3750
Orbital 8
1 F :s 0.6334
2 F :s 3.5484
3 F :s -1.4359
4 F :pz -0.1035
5 F :pz 0.1229
6 F :dxx -0.4901
7 F :dyy -0.4901
8 F :dzz -0.7773
Molecular orbitals for symmetry species 2 (B3u)
------------------------------------------------
Orbital 1 2 3
1 F :px 0.7212 -0.7518 0.4700
2 F :px -0.1731 0.9554 -0.3124
3 F :dxz -0.0508 0.0738 0.6099
Molecular orbitals for symmetry species 3 (B2u)
------------------------------------------------
Orbital 1 2 3
1 F :py 0.7212 -0.7518 0.4700
2 F :py -0.1731 0.9554 -0.3124
3 F :dyz -0.0508 0.0738 0.6099
Molecular orbitals for symmetry species 4 (B1g)
------------------------------------------------
Orbital 1
1 F :dxy 0.6324
Molecular orbitals for symmetry species 5 (B1u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :s 0.7111 -0.0061 0.0654 0.3254 0.6139 -0.0000 0.8000
2 F :s 0.0145 0.6095 -0.1585 0.9462 2.5583 -0.0000 3.1788
3 F :s -0.0078 0.2302 -5.5471 -5.3081 -9.4411 0.0000 0.1105
4 F :pz -0.0108 0.3539 -0.0845 1.0018 -0.2463 0.0000 -2.2758
5 F :pz 0.0053 -0.1086 2.8797 0.9939 2.9831 -0.0000 0.3043
6 F :dxx -0.0010 0.0063 0.0181 -0.0151 0.1614 -0.4083 -0.3953
7 F :dyy -0.0010 0.0063 0.0181 -0.0151 0.1614 0.4083 -0.3953
8 F :dzz 0.0011 -0.0145 0.0039 0.2145 -0.1128 -0.0000 0.5634
Orbital 8
1 F :s -0.3244
2 F :s 0.5610
3 F :s 5.0712
4 F :pz 1.1693
5 F :pz -2.1359
6 F :dxx -0.6151
7 F :dyy -0.6151
8 F :dzz -0.8739
Molecular orbitals for symmetry species 6 (B2g)
------------------------------------------------
Orbital 1 2 3
1 F :px 0.7957 -0.9517 -0.7865
2 F :px 0.3133 1.8486 -0.0803
3 F :dxz 0.0145 -0.0710 1.2368
Molecular orbitals for symmetry species 7 (B3g)
------------------------------------------------
Orbital 1 2 3
1 F :py 0.7957 -0.9517 -0.7865
2 F :py 0.3133 1.8486 -0.0803
3 F :dyz 0.0145 -0.0710 1.2368
Molecular orbitals for symmetry species 8 (Au )
------------------------------------------------
Orbital 1
1 F :dxy 0.8166
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 09:57:56 2019
Host name : nazare089.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
NOTE: 1 warnings have been issued.
Check output, result, and error files for "WARNING".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
I am freezing!
Freezing HF-orbital 1 of symmetry 1 and with orbital energy -26.4632
Freezing HF-orbital 16 of symmetry 5 and with orbital energy -26.4408
In total frozen-core per symmetry-class: 1 0 0 0 1 0 0 0
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 24
Number of t2 amplitudes : 1517
Total number of amplitudes in ccsd : 1541
Iter. 1: Coupled cluster MP2 energy : -196.6283057257874702
Iter. 1: Coupled cluster CC2 energy : -196.6282030229440068
Iter. 2: Coupled cluster CC2 energy : -196.6292052058591651
Iter. 3: Coupled cluster CC2 energy : -196.6292829302497580
Iter. 4: Coupled cluster CC2 energy : -196.6292808543776118
Iter. 5: Coupled cluster CC2 energy : -196.6292809401188606
Iter. 6: Coupled cluster CC2 energy : -196.6292809417362832
CC2 energy converged to within 0.10D-07 is -196.629280941736
Final 2-norm of the CC vector function: 5.07156506D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -196.3025121386
Total MP2 energy: -196.6283057258
Total CC2 energy: -196.6292809417
+--------------------------------------------+
! 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: 1541
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 23
Start vector guessed from diagonal
... selected element no. 21
Start vector guessed from diagonal
... selected element no. 15
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.2857000620 34.9856783658
2 1.4444414239 39.3052505550
3 1.6277970378 44.2946106104
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -195.343580879737431
@@ 1 2 -195.184839517818290
@@ 1 3 -195.001483903971774
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 34.9857 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0875 %
Double Excitation Contribution : 0.9125 %
||T1||/||T2|| : 10.4204
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 | 21 | | -0.702291 |
| 7 7 | 1 1 | 23 | | 0.702291 |
+-----------------------------------------------------------------------------+
| 6 1 6 1 | 1 1 1 2 | 21 6 | 216 | 0.006113 |
| 6 1 6 1 | 1 2 1 2 | 21 7 | 217 | -0.008421 |
| 7 1 7 1 | 1 1 1 2 | 23 6 | 259 | -0.006113 |
| 7 1 7 1 | 1 2 1 2 | 23 7 | 260 | 0.008421 |
| 6 2 6 2 | 1 1 1 1 | 21 11 | 221 | 0.011033 |
| 6 2 6 2 | 2 1 1 1 | 22 11 | 242 | -0.004278 |
| 7 2 7 2 | 1 1 1 1 | 23 11 | 264 | -0.006302 |
| 7 2 7 2 | 2 1 1 1 | 24 11 | 287 | 0.003891 |
| 6 3 6 3 | 1 1 1 1 | 21 13 | 223 | 0.006302 |
| 6 3 6 3 | 2 1 1 1 | 22 13 | 244 | -0.003891 |
| 7 3 7 3 | 1 1 1 1 | 23 13 | 266 | -0.011033 |
| 7 3 7 3 | 2 1 1 1 | 24 13 | 289 | 0.004278 |
| 6 5 6 5 | 1 1 1 1 | 21 15 | 225 | 0.009819 |
| 7 5 7 5 | 1 1 1 1 | 23 15 | 268 | -0.009819 |
| 6 6 6 6 | 1 1 1 1 | 21 21 | 231 | 0.018658 |
| 6 6 6 6 | 2 1 1 1 | 22 21 | 252 | -0.005658 |
| 7 6 7 6 | 2 1 1 1 | 24 21 | 297 | 0.004313 |
| 7 6 7 6 | 1 2 1 1 | 23 22 | 275 | -0.004313 |
| 7 7 7 7 | 1 1 1 1 | 23 23 | 276 | -0.018658 |
| 7 7 7 7 | 2 1 1 1 | 24 23 | 299 | 0.005658 |
| 6 2 5 1 | 1 2 1 2 | 11 4 | 359 | -0.009053 |
| 5 2 6 1 | 1 1 1 2 | 13 3 | 381 | 0.004562 |
| 5 2 6 1 | 1 2 1 2 | 13 4 | 382 | 0.004570 |
| 5 2 6 1 | 3 2 1 2 | 15 4 | 409 | -0.004291 |
| 6 1 5 2 | 1 1 1 1 | 11 5 | 360 | 0.004323 |
| 6 1 5 2 | 1 3 1 1 | 11 7 | 362 | 0.008768 |
| 5 1 6 2 | 1 3 1 1 | 13 7 | 385 | -0.004733 |
| 5 1 6 2 | 3 3 1 1 | 15 7 | 412 | 0.006050 |
| 6 4 5 3 | 1 1 1 1 | 11 10 | 365 | -0.008926 |
| 5 4 6 3 | 1 1 1 1 | 13 10 | 388 | 0.004604 |
| 5 4 6 3 | 3 1 1 1 | 15 10 | 415 | -0.005855 |
| 6 6 5 5 | 1 1 1 1 | 11 11 | 366 | 0.003993 |
| 5 6 6 5 | 1 1 1 1 | 13 11 | 389 | 0.006235 |
| 5 6 6 5 | 2 1 1 1 | 14 11 | 402 | 0.004590 |
| 5 6 6 5 | 4 1 1 1 | 16 11 | 431 | 0.006912 |
| 8 6 7 5 | 1 1 1 1 | 19 11 | 482 | -0.010240 |
| 5 5 6 6 | 2 1 1 1 | 14 13 | 404 | -0.005537 |
| 5 5 6 6 | 3 1 1 1 | 15 13 | 418 | 0.005481 |
| 5 5 6 6 | 4 1 1 1 | 16 13 | 433 | -0.006225 |
| 5 5 6 6 | 3 2 1 1 | 15 14 | 419 | 0.007001 |
| 5 5 6 6 | 4 3 1 1 | 16 15 | 435 | 0.007127 |
| 7 3 5 1 | 1 2 1 2 | 11 4 | 549 | 0.009053 |
| 5 3 7 1 | 1 1 1 2 | 14 3 | 584 | -0.004562 |
| 5 3 7 1 | 1 2 1 2 | 14 4 | 585 | -0.004570 |
| 5 3 7 1 | 3 2 1 2 | 16 4 | 614 | 0.004291 |
| 7 4 5 2 | 1 1 1 1 | 11 5 | 550 | 0.008926 |
| 5 4 7 2 | 1 1 1 1 | 14 5 | 586 | -0.004604 |
| 5 4 7 2 | 3 1 1 1 | 16 5 | 615 | 0.005855 |
| 7 1 5 3 | 1 1 1 1 | 11 6 | 551 | -0.004323 |
| 7 1 5 3 | 1 3 1 1 | 11 8 | 553 | 0.008768 |
| 5 1 7 3 | 1 3 1 1 | 14 8 | 589 | -0.004733 |
| 5 1 7 3 | 3 3 1 1 | 16 8 | 618 | 0.006050 |
| 7 7 5 5 | 1 1 1 1 | 11 11 | 556 | -0.003993 |
| 8 7 6 5 | 1 1 1 1 | 13 11 | 579 | 0.010240 |
| 5 7 7 5 | 1 1 1 1 | 14 11 | 592 | -0.006235 |
| 5 7 7 5 | 2 1 1 1 | 15 11 | 606 | -0.004590 |
| 5 7 7 5 | 4 1 1 1 | 17 11 | 637 | 0.006912 |
| 5 5 7 7 | 2 1 1 1 | 15 14 | 609 | 0.005537 |
| 5 5 7 7 | 3 1 1 1 | 16 14 | 624 | -0.005481 |
| 5 5 7 7 | 4 1 1 1 | 17 14 | 640 | -0.006225 |
| 5 5 7 7 | 3 2 1 1 | 16 15 | 625 | -0.007001 |
| 5 5 7 7 | 4 3 1 1 | 17 16 | 642 | 0.007127 |
| 7 4 6 1 | 1 1 1 1 | 8 1 | 709 | 0.004670 |
| 7 4 6 1 | 1 1 1 2 | 8 2 | 710 | 0.004515 |
| 6 4 7 1 | 1 1 1 1 | 10 1 | 726 | -0.004670 |
| 6 4 7 1 | 1 1 1 2 | 10 2 | 727 | -0.004515 |
| 7 8 6 5 | 1 1 1 1 | 8 7 | 715 | 0.005795 |
| 6 8 7 5 | 1 1 1 1 | 10 7 | 732 | -0.005795 |
| 6 5 2 1 | 1 1 1 1 | 13 1 | 825 | 0.004927 |
| 6 5 2 1 | 1 2 1 1 | 13 2 | 826 | 0.007360 |
| 6 5 2 1 | 1 3 1 1 | 13 3 | 827 | -0.008508 |
| 6 5 2 1 | 1 5 1 1 | 13 5 | 829 | -0.004216 |
| 6 5 2 1 | 1 1 1 2 | 13 7 | 831 | 0.005263 |
| 6 5 2 1 | 1 2 1 2 | 13 8 | 832 | -0.011470 |
| 7 5 3 1 | 1 1 1 1 | 15 1 | 852 | -0.004927 |
| 7 5 3 1 | 1 2 1 1 | 15 2 | 853 | -0.007360 |
| 7 5 3 1 | 1 3 1 1 | 15 3 | 854 | 0.008508 |
| 7 5 3 1 | 1 5 1 1 | 15 5 | 856 | 0.004216 |
| 7 5 3 1 | 1 1 1 2 | 15 7 | 858 | -0.005263 |
| 7 5 3 1 | 1 2 1 2 | 15 8 | 859 | 0.011470 |
| 2 5 6 1 | 1 2 1 1 | 22 2 | 979 | -0.005771 |
| 2 5 6 1 | 1 3 1 1 | 22 3 | 980 | 0.005739 |
| 2 5 6 1 | 1 2 1 2 | 22 8 | 985 | 0.009008 |
| 2 5 6 1 | 2 2 1 2 | 23 8 | 1007 | -0.004441 |
| 3 5 7 1 | 1 2 1 1 | 24 2 | 1024 | 0.005771 |
| 3 5 7 1 | 1 3 1 1 | 24 3 | 1025 | -0.005739 |
| 3 5 7 1 | 1 2 1 2 | 24 8 | 1030 | -0.009008 |
| 3 5 7 1 | 2 2 1 2 | 25 8 | 1054 | 0.004441 |
| 6 6 2 2 | 1 1 1 1 | 13 13 | 837 | 0.015545 |
| 1 6 5 2 | 2 1 1 1 | 18 13 | 912 | -0.012277 |
| 2 6 6 2 | 2 1 1 1 | 23 13 | 1012 | -0.010075 |
| 3 6 7 2 | 1 1 1 1 | 24 13 | 1035 | 0.017522 |
| 3 6 7 2 | 2 1 1 1 | 25 13 | 1059 | -0.015245 |
| 7 7 3 3 | 1 1 1 1 | 15 15 | 866 | -0.015545 |
| 1 7 5 3 | 2 1 1 1 | 18 15 | 914 | 0.012277 |
| 2 7 6 3 | 1 1 1 1 | 22 15 | 992 | -0.017522 |
| 2 7 6 3 | 2 1 1 1 | 23 15 | 1014 | 0.015245 |
| 3 7 7 3 | 2 1 1 1 | 25 15 | 1061 | 0.010075 |
| 2 1 6 5 | 1 2 1 1 | 22 18 | 995 | 0.008429 |
| 2 1 6 5 | 2 2 1 1 | 23 18 | 1017 | -0.004689 |
| 3 1 7 5 | 1 2 1 1 | 24 18 | 1040 | -0.008429 |
| 3 1 7 5 | 2 2 1 1 | 25 18 | 1064 | 0.004689 |
| 2 2 6 6 | 2 1 1 1 | 23 22 | 1021 | 0.014567 |
| 2 2 6 6 | 2 2 1 1 | 23 23 | 1022 | -0.004665 |
| 3 2 7 6 | 2 1 1 1 | 25 22 | 1068 | 0.007839 |
| 3 2 7 6 | 1 2 1 1 | 24 23 | 1045 | -0.007839 |
| 3 3 7 7 | 2 1 1 1 | 25 24 | 1070 | -0.014567 |
| 3 3 7 7 | 2 2 1 1 | 25 25 | 1071 | 0.004665 |
| 6 6 1 1 | 2 1 2 2 | 4 3 | 1080 | -0.003834 |
| 2 6 5 1 | 2 1 1 2 | 13 3 | 1152 | -0.006619 |
| 1 6 6 1 | 3 1 1 2 | 16 3 | 1194 | 0.004497 |
| 4 6 7 1 | 1 1 1 1 | 19 1 | 1243 | -0.004563 |
| 4 6 7 1 | 1 1 1 2 | 19 3 | 1245 | -0.006548 |
| 1 2 6 5 | 2 2 1 1 | 15 13 | 1189 | -0.004375 |
| 1 1 6 6 | 3 2 1 1 | 16 15 | 1206 | 0.006197 |
| 7 7 1 1 | 2 1 2 2 | 4 3 | 1270 | 0.003834 |
| 3 7 5 1 | 2 1 1 2 | 13 3 | 1342 | 0.006619 |
| 4 7 6 1 | 1 1 1 1 | 14 1 | 1353 | 0.004563 |
| 4 7 6 1 | 1 1 1 2 | 14 3 | 1355 | 0.006548 |
| 1 7 7 1 | 3 1 1 2 | 17 3 | 1400 | 0.004497 |
| 1 3 7 5 | 2 2 1 1 | 16 13 | 1394 | 0.004375 |
| 1 1 7 7 | 3 2 1 1 | 17 16 | 1413 | 0.006197 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9971
Printed all single excitations greater than 0.199085
Printed all double excitations greater than 0.003821
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 39.3053 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4254 %
Double Excitation Contribution : 1.5746 %
||T1||/||T2|| : 7.9061
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 6 | | -0.257940 |
| 5 5 | 1 1 | 15 | | -0.409275 |
| 6 6 | 1 1 | 21 | | 0.596807 |
| 7 7 | 1 1 | 23 | | 0.596807 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 23 21 | 274 | -0.027517 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9732
Printed all single excitations greater than 0.198419
Printed all double excitations greater than 0.025097
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 44.2946 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3575 %
Double Excitation Contribution : 2.6425 %
||T1||/||T2|| : 6.0698
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 6 | | 0.216524 |
| 2 2 | 1 1 | 11 | | -0.216713 |
| 3 3 | 1 1 | 13 | | -0.216713 |
| 5 5 | 1 1 | 15 | | 0.821966 |
| 6 6 | 1 1 | 21 | | 0.277228 |
| 7 7 | 1 1 | 23 | | 0.277228 |
+-----------------------------------------------------------------------------+
| 6 5 6 5 | 1 1 1 1 | 21 15 | 225 | -0.049387 |
| 7 5 7 5 | 1 1 1 1 | 23 15 | 268 | -0.049387 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9874
Printed all single excitations greater than 0.197340
Printed all double excitations greater than 0.032512
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3058
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 23
Start vector guessed from diagonal
... selected element no. 21
Start vector guessed from diagonal
... selected element no. 15
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.1711589602 31.8688564363
2 1.2327459657 33.5447241049
3 1.5047762066 40.9470435072
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -195.458121981558264
@@ 1 2 -195.396534976074321
@@ 1 3 -195.124504735157984
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 31.8689 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.7444 %
Double Excitation Contribution (+/-): 0.1082 % / 0.1474 %
||T1||/||T2|| : 19.7545
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 | 21 | | 0.681480 |
| 7 7 | 1 1 | 23 | | 0.681480 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 23 21 | (+) 274 | -0.012089 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9638
Printed all single excitations greater than 0.199744
Printed all double excitations greater than 0.010111
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 33.5447 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6747 %
Double Excitation Contribution (+/-): 0.1018 % / 0.2235 %
||T1||/||T2|| : 17.5057
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 | 21 | | 0.700947 |
| 7 7 | 1 1 | 23 | | -0.700947 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 23 21 | (-) 274 | -0.014568 |
| 7 6 3 2 | 1 1 1 1 | 15 13 | (-) 864 | -0.011969 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9915
Printed all single excitations greater than 0.199674
Printed all double excitations greater than 0.011406
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 40.9470 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3119 %
Double Excitation Contribution (+/-): 0.2090 % / 0.4791 %
||T1||/||T2|| : 12.0138
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 6 | | 0.475968 |
| 5 5 | 1 1 | 15 | | 0.842844 |
+-----------------------------------------------------------------------------+
| 6 5 6 5 | 1 1 1 1 | 21 15 | (+) 225 | -0.016979 |
| 6 5 6 5 | 1 1 1 1 | 21 15 | (-) 225 | -0.022534 |
| 7 5 7 5 | 1 1 1 1 | 23 15 | (+) 268 | -0.016979 |
| 7 5 7 5 | 1 1 1 1 | 23 15 | (-) 268 | -0.022534 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9688
Printed all single excitations greater than 0.199311
Printed all double excitations greater than 0.016590
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1368
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 13
Start vector guessed from diagonal
... selected element no. 3
Start vector guessed from diagonal
... selected element no. 5
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6929852905 18.8570889919
2 1.6766668429 45.6244256552
3 1.9377841395 52.7297887346
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -195.936295651226885
@@ 2 2 -194.952614098803025
@@ 2 3 -194.691496802285315
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.8571 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9569 %
Double Excitation Contribution : 2.0431 %
||T1||/||T2|| : 6.9243
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 | 13 | | 0.988400 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 5 2 1 1 | 9 16 | 294 | -0.031800 |
| 1 5 2 5 | 1 3 1 1 | 5 17 | 309 | -0.060724 |
| 1 5 2 5 | 3 3 1 1 | 7 17 | 311 | -0.054353 |
| 5 5 6 5 | 2 2 1 1 | 14 16 | 299 | -0.031795 |
| 5 5 6 5 | 4 2 1 1 | 16 16 | 301 | -0.029240 |
| 5 5 6 5 | 6 2 1 1 | 18 16 | 303 | -0.047562 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9943
Printed all single excitations greater than 0.197946
Printed all double excitations greater than 0.028587
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 45.6244 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3287 %
Double Excitation Contribution : 1.6713 %
||T1||/||T2|| : 7.6704
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 3 | | 0.981589 |
+-----------------------------------------------------------------------------+
| 6 1 5 1 | 2 4 1 1 | 12 4 | 69 | -0.031185 |
| 5 1 6 1 | 5 3 1 1 | 17 3 | 55 | 0.040006 |
| 5 1 6 1 | 2 4 1 1 | 14 4 | 71 | -0.031049 |
| 5 7 2 3 | 4 2 1 1 | 8 16 | 958 | 0.032392 |
| 2 7 5 3 | 2 2 1 1 | 13 16 | 963 | 0.032556 |
| 1 7 6 3 | 4 1 1 1 | 17 15 | 948 | 0.035359 |
| 1 7 6 3 | 2 2 1 1 | 15 16 | 965 | 0.032720 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9856
Printed all single excitations greater than 0.198322
Printed all double excitations greater than 0.025856
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 52.7298 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1961 %
Double Excitation Contribution : 2.8039 %
||T1||/||T2|| : 5.8877
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 5 | | 0.901981 |
| 5 6 | 2 1 | 14 | | -0.392790 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 2 2 2 | 3 7 | 117 | -0.059770 |
| 1 1 2 1 | 3 1 1 2 | 7 6 | 102 | -0.034562 |
| 1 1 2 1 | 1 2 1 2 | 5 7 | 119 | -0.052424 |
| 6 1 5 1 | 2 1 1 2 | 12 6 | 107 | -0.041993 |
| 5 1 2 5 | 1 3 1 1 | 5 19 | 1012 | -0.038820 |
| 1 1 6 5 | 2 2 1 1 | 15 18 | 1003 | -0.040133 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9901
Printed all single excitations greater than 0.197176
Printed all double excitations greater than 0.033490
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2717
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 13
Start vector guessed from diagonal
... selected element no. 3
Start vector guessed from diagonal
... selected element no. 5
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6598429112 17.9552389742
2 1.6383728129 44.5823920918
3 1.9094789064 51.9595641635
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -195.969438030560667
@@ 2 2 -194.990908128805927
@@ 2 3 -194.719802035314672
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.9552 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3327 %
Double Excitation Contribution (+/-): 0.2138 % / 0.4535 %
||T1||/||T2|| : 12.2003
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 | 13 | | 0.993677 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 1 3 1 1 | 5 17 | (-) 309 | 0.030008 |
| 1 5 2 5 | 3 3 1 1 | 7 17 | (+) 311 | -0.025257 |
| 1 5 2 5 | 3 3 1 1 | 7 17 | (-) 311 | 0.026709 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9948
Printed all single excitations greater than 0.199332
Printed all double excitations greater than 0.016338
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 44.5824 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5012 %
Double Excitation Contribution (+/-): 0.1361 % / 0.3627 %
||T1||/||T2|| : 14.1239
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 3 | | 0.976220 |
+-----------------------------------------------------------------------------+
| 6 1 5 1 | 2 4 1 1 | 12 4 | (-) 69 | 0.016193 |
| 5 1 6 1 | 2 4 1 1 | 14 4 | (-) 71 | 0.015153 |
| 5 7 2 3 | 4 2 1 1 | 8 16 | (-) 958 | -0.015425 |
| 2 7 5 3 | 2 2 1 1 | 13 16 | (-) 963 | -0.015695 |
| 1 7 6 3 | 4 1 1 1 | 17 15 | (-) 948 | -0.015088 |
| 1 7 6 3 | 2 2 1 1 | 15 16 | (-) 965 | -0.015804 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9770
Printed all single excitations greater than 0.199501
Printed all double excitations greater than 0.014125
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 51.9596 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3695 %
Double Excitation Contribution (+/-): 0.1781 % / 0.4524 %
||T1||/||T2|| : 12.5544
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 5 | | 0.526425 |
| 1 2 | 2 1 | 6 | | 0.200598 |
| 5 6 | 2 1 | 14 | | 0.810428 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 2 2 2 | 3 7 | (-) 117 | 0.015956 |
| 5 1 2 5 | 1 3 1 1 | 5 19 | (-) 1012 | 0.018946 |
| 5 1 2 5 | 3 3 1 1 | 7 19 | (-) 1014 | 0.017587 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9875
Printed all single excitations greater than 0.199369
Printed all double excitations greater than 0.015880
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1368
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 14
Start vector guessed from diagonal
... selected element no. 3
Start vector guessed from diagonal
... selected element no. 6
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6929852905 18.8570889919
2 1.6766668429 45.6244256552
3 1.9377841395 52.7297887346
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -195.936295651226885
@@ 3 2 -194.952614098802997
@@ 3 3 -194.691496802285315
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.8571 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9569 %
Double Excitation Contribution : 2.0431 %
||T1||/||T2|| : 6.9243
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 | 14 | | 0.988400 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 2 4 1 1 | 2 18 | 325 | -0.031795 |
| 3 5 1 5 | 2 4 2 1 | 4 18 | 327 | -0.047562 |
| 1 5 3 5 | 5 4 1 1 | 10 18 | 333 | -0.054353 |
| 7 5 5 5 | 2 4 1 1 | 12 18 | 335 | -0.060724 |
| 5 5 7 5 | 1 3 1 1 | 14 17 | 318 | -0.031800 |
| 5 5 7 5 | 6 3 1 1 | 19 17 | 323 | -0.029240 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9943
Printed all single excitations greater than 0.197946
Printed all double excitations greater than 0.028587
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 45.6244 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3287 %
Double Excitation Contribution : 1.6713 %
||T1||/||T2|| : 7.6704
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 3 | | 0.981589 |
+-----------------------------------------------------------------------------+
| 7 1 5 1 | 2 4 1 1 | 12 4 | 69 | -0.031049 |
| 5 1 7 1 | 4 3 1 1 | 17 3 | 55 | 0.040006 |
| 5 1 7 1 | 1 4 1 1 | 14 4 | 71 | -0.031185 |
| 5 7 3 3 | 3 2 1 1 | 8 16 | 958 | 0.032392 |
| 3 7 5 3 | 2 2 1 1 | 13 16 | 963 | 0.032720 |
| 1 7 7 3 | 3 1 1 1 | 17 15 | 948 | 0.035359 |
| 1 7 7 3 | 1 2 1 1 | 15 16 | 965 | 0.032556 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9856
Printed all single excitations greater than 0.198322
Printed all double excitations greater than 0.025856
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 52.7298 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1961 %
Double Excitation Contribution : 2.8039 %
||T1||/||T2|| : 5.8877
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 6 | | 0.901981 |
| 5 7 | 2 1 | 15 | | -0.392790 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 3 3 1 2 | 8 8 | 141 | -0.052424 |
| 1 1 3 1 | 5 3 1 2 | 10 8 | 143 | -0.059770 |
| 7 1 5 1 | 2 2 1 2 | 12 7 | 126 | -0.034562 |
| 5 1 7 1 | 6 2 1 2 | 19 7 | 133 | -0.041993 |
| 7 1 1 5 | 2 4 2 1 | 4 20 | 1030 | -0.040133 |
| 3 1 5 5 | 2 4 1 1 | 13 20 | 1039 | -0.038820 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9901
Printed all single excitations greater than 0.197176
Printed all double excitations greater than 0.033490
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2717
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 14
Start vector guessed from diagonal
... selected element no. 3
Start vector guessed from diagonal
... selected element no. 6
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6598429112 17.9552389742
2 1.6383728129 44.5823920918
3 1.9094789064 51.9595641635
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -195.969438030560639
@@ 3 2 -194.990908128805899
@@ 3 3 -194.719802035314672
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.9552 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3327 %
Double Excitation Contribution (+/-): 0.2138 % / 0.4535 %
||T1||/||T2|| : 12.2003
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 | 14 | | 0.993677 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 5 4 1 1 | 10 18 | (-) 333 | 0.026709 |
| 7 5 5 5 | 2 4 1 1 | 12 18 | (-) 335 | 0.030008 |
| 7 5 6 6 | 1 5 1 1 | 8 17 | (+) 640 | 0.025257 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9948
Printed all single excitations greater than 0.199332
Printed all double excitations greater than 0.016338
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 44.5824 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5012 %
Double Excitation Contribution (+/-): 0.1361 % / 0.3627 %
||T1||/||T2|| : 14.1239
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 3 | | 0.976220 |
+-----------------------------------------------------------------------------+
| 7 1 5 1 | 2 4 1 1 | 12 4 | (-) 69 | 0.015153 |
| 5 1 7 1 | 1 4 1 1 | 14 4 | (-) 71 | 0.016193 |
| 5 7 3 3 | 3 2 1 1 | 8 16 | (-) 958 | -0.015425 |
| 3 7 5 3 | 2 2 1 1 | 13 16 | (-) 963 | -0.015804 |
| 1 7 7 3 | 3 1 1 1 | 17 15 | (-) 948 | -0.015088 |
| 1 7 7 3 | 1 2 1 1 | 15 16 | (-) 965 | -0.015695 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9770
Printed all single excitations greater than 0.199501
Printed all double excitations greater than 0.014125
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 51.9596 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3695 %
Double Excitation Contribution (+/-): 0.1781 % / 0.4524 %
||T1||/||T2|| : 12.5544
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 6 | | 0.526425 |
| 1 3 | 2 1 | 7 | | 0.200598 |
| 5 7 | 2 1 | 15 | | 0.810428 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 5 3 1 2 | 10 8 | (-) 143 | 0.015956 |
| 5 1 3 5 | 6 4 1 1 | 11 20 | (-) 1037 | 0.017587 |
| 3 1 5 5 | 2 4 1 1 | 13 20 | (-) 1039 | 0.018946 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9875
Printed all single excitations greater than 0.199369
Printed all double excitations greater than 0.015880
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1272
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 10
Start vector guessed from diagonal
... selected element no. 8
Start vector guessed from diagonal
... selected element no.271
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.2723337111 34.6219614547
2 1.2856999746 34.9856759870
3 1.9165314842 52.1514745682
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -195.356947230684113
@@ 4 2 -195.343580967158744
@@ 4 3 -194.712749457494169
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 34.6220 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9987 %
Double Excitation Contribution : 1.0013 %
||T1||/||T2|| : 9.9433
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 | 10 | | 0.700957 |
| 7 6 | 1 1 | 8 | | -0.700957 |
+-----------------------------------------------------------------------------+
| 7 2 5 1 | 1 2 1 2 | 11 4 | 68 | 0.008996 |
| 8 2 6 1 | 1 1 1 2 | 13 3 | 51 | 0.004613 |
| 8 2 6 1 | 1 2 1 2 | 13 4 | 70 | 0.004550 |
| 5 2 7 1 | 2 2 1 2 | 15 4 | 72 | -0.004283 |
| 7 1 5 2 | 1 1 1 1 | 11 5 | 87 | 0.008913 |
| 7 1 5 2 | 1 2 1 1 | 11 6 | 106 | -0.004308 |
| 7 1 5 2 | 1 4 1 1 | 11 8 | 144 | 0.008913 |
| 8 1 6 2 | 1 1 1 1 | 13 5 | 89 | 0.004712 |
| 8 1 6 2 | 1 4 1 1 | 13 8 | 146 | 0.004712 |
| 5 1 7 2 | 2 1 1 1 | 15 5 | 91 | -0.006040 |
| 5 1 7 2 | 2 4 1 1 | 15 8 | 148 | -0.006040 |
| 3 6 1 5 | 2 1 2 1 | 4 11 | 194 | -0.008996 |
| 4 6 2 5 | 1 1 1 1 | 5 11 | 195 | 0.004308 |
| 1 6 3 5 | 2 1 1 1 | 7 11 | 197 | 0.008913 |
| 1 6 3 5 | 5 1 1 1 | 10 11 | 200 | -0.008913 |
| 8 6 6 5 | 1 1 1 1 | 13 11 | 203 | 0.006195 |
| 5 6 7 5 | 1 1 1 1 | 14 11 | 204 | 0.004564 |
| 5 6 7 5 | 3 1 1 1 | 16 11 | 206 | 0.010201 |
| 5 6 7 5 | 6 1 1 1 | 19 11 | 209 | -0.010201 |
| 3 5 1 6 | 1 2 2 1 | 3 14 | 250 | -0.004613 |
| 3 5 1 6 | 2 2 2 1 | 4 14 | 251 | -0.004550 |
| 3 5 1 6 | 2 4 2 1 | 4 16 | 289 | 0.004283 |
| 1 5 3 6 | 2 2 1 1 | 7 14 | 254 | 0.004712 |
| 1 5 3 6 | 5 2 1 1 | 10 14 | 257 | -0.004712 |
| 1 5 3 6 | 2 4 1 1 | 7 16 | 292 | -0.006040 |
| 1 5 3 6 | 5 4 1 1 | 10 16 | 295 | 0.006040 |
| 7 5 5 6 | 1 1 1 1 | 11 13 | 239 | 0.010201 |
| 7 5 5 6 | 1 2 1 1 | 11 14 | 258 | -0.006195 |
| 7 5 5 6 | 1 3 1 1 | 11 15 | 277 | -0.004564 |
| 7 5 5 6 | 1 5 1 1 | 11 17 | 315 | 0.010201 |
| 8 5 6 6 | 1 1 1 1 | 13 13 | 241 | 0.006201 |
| 8 5 6 6 | 1 3 1 1 | 13 15 | 279 | -0.004137 |
| 8 5 6 6 | 1 5 1 1 | 13 17 | 317 | 0.006201 |
| 5 5 7 6 | 2 1 1 1 | 15 13 | 243 | -0.007111 |
| 5 5 7 6 | 1 2 1 1 | 14 14 | 261 | 0.004137 |
| 5 5 7 6 | 3 2 1 1 | 16 14 | 263 | 0.006201 |
| 5 5 7 6 | 6 2 1 1 | 19 14 | 266 | -0.006201 |
| 5 5 7 6 | 3 4 1 1 | 16 16 | 301 | -0.007111 |
| 5 5 7 6 | 6 4 1 1 | 19 16 | 304 | 0.007111 |
| 5 5 7 6 | 2 5 1 1 | 15 17 | 319 | -0.007111 |
| 4 1 1 1 | 1 3 1 1 | 1 3 | 384 | -0.004653 |
| 4 1 1 1 | 1 5 1 1 | 1 5 | 406 | 0.004494 |
| 3 1 2 1 | 1 5 1 1 | 3 5 | 408 | -0.004494 |
| 6 1 7 1 | 1 2 1 1 | 10 2 | 382 | 0.004653 |
| 4 5 1 5 | 1 2 2 1 | 2 16 | 528 | -0.005772 |
| 4 5 1 5 | 1 4 2 1 | 2 18 | 550 | 0.016664 |
| 3 5 2 5 | 1 3 1 1 | 3 17 | 540 | 0.009365 |
| 3 5 2 5 | 2 4 1 1 | 4 18 | 552 | 0.016664 |
| 3 5 2 5 | 2 6 1 1 | 4 20 | 574 | -0.004509 |
| 2 5 3 5 | 2 2 1 1 | 6 16 | 532 | 0.004653 |
| 2 5 3 5 | 1 3 1 1 | 5 17 | 542 | 0.007472 |
| 2 5 3 5 | 2 6 1 1 | 6 20 | 576 | -0.004938 |
| 8 5 5 5 | 1 3 1 1 | 7 17 | 544 | 0.009745 |
| 8 5 5 5 | 1 5 1 1 | 7 19 | 566 | -0.004423 |
| 7 5 6 5 | 2 2 1 1 | 9 16 | 535 | 0.006064 |
| 6 5 7 5 | 2 1 1 1 | 11 15 | 526 | 0.005772 |
| 6 5 7 5 | 1 2 1 1 | 10 16 | 536 | -0.008369 |
| 6 5 7 5 | 2 2 1 1 | 11 16 | 537 | 0.004494 |
| 6 5 7 5 | 1 3 1 1 | 10 17 | 547 | 0.005772 |
| 6 5 7 5 | 1 6 1 1 | 10 20 | 580 | 0.004653 |
| 4 6 1 6 | 1 1 2 1 | 2 21 | 583 | -0.006064 |
| 3 6 2 6 | 1 1 1 1 | 3 21 | 584 | 0.008369 |
| 3 6 2 6 | 2 1 1 1 | 4 21 | 585 | 0.004494 |
| 3 6 2 6 | 1 2 1 1 | 3 22 | 595 | 0.005772 |
| 2 6 3 6 | 2 2 1 1 | 6 22 | 598 | -0.016664 |
| 8 6 5 6 | 1 1 1 1 | 7 21 | 588 | -0.007472 |
| 7 6 6 6 | 2 1 1 1 | 9 21 | 590 | -0.009365 |
| 7 6 6 6 | 1 2 1 1 | 8 22 | 600 | -0.016664 |
| 6 6 7 6 | 2 1 1 1 | 11 21 | 592 | -0.009745 |
| 7 7 6 7 | 2 1 1 1 | 9 23 | 612 | 0.004423 |
| 7 7 6 7 | 1 2 1 1 | 8 24 | 622 | 0.004938 |
| 6 7 7 7 | 1 2 1 1 | 10 24 | 624 | 0.004509 |
| 3 6 5 1 | 2 1 1 2 | 13 3 | 676 | -0.006572 |
| 1 6 7 1 | 2 1 1 1 | 16 1 | 641 | 0.004542 |
| 1 6 7 1 | 5 1 1 1 | 19 1 | 644 | -0.004542 |
| 1 6 7 1 | 2 1 1 2 | 16 3 | 679 | 0.006520 |
| 1 6 7 1 | 5 1 1 2 | 19 3 | 682 | -0.006520 |
| 7 2 1 5 | 1 2 2 1 | 3 13 | 856 | 0.006572 |
| 1 2 7 5 | 1 2 1 1 | 15 13 | 868 | -0.004352 |
| 7 1 1 6 | 1 1 1 1 | 1 14 | 873 | 0.004542 |
| 7 1 1 6 | 1 1 2 1 | 3 14 | 875 | 0.006520 |
| 7 1 1 6 | 1 4 1 1 | 1 17 | 930 | 0.004542 |
| 7 1 1 6 | 1 4 2 1 | 3 17 | 932 | 0.006520 |
| 3 1 5 6 | 2 3 1 1 | 13 16 | 923 | 0.004352 |
| 1 1 7 6 | 1 1 1 1 | 15 14 | 887 | -0.006159 |
| 1 1 7 6 | 2 3 1 1 | 16 16 | 926 | -0.006159 |
| 1 1 7 6 | 5 3 1 1 | 19 16 | 929 | 0.006159 |
| 1 1 7 6 | 1 4 1 1 | 15 17 | 944 | -0.006159 |
| 8 5 1 1 | 1 6 2 1 | 2 6 | 1043 | 0.005219 |
| 8 5 1 1 | 1 1 2 2 | 2 7 | 1054 | -0.012107 |
| 8 5 1 1 | 1 4 2 2 | 2 10 | 1087 | -0.004850 |
| 8 5 1 1 | 1 6 1 2 | 1 12 | 1108 | -0.008675 |
| 8 5 1 1 | 1 6 2 2 | 2 12 | 1109 | 0.011944 |
| 7 5 2 1 | 1 6 1 1 | 3 6 | 1044 | -0.011290 |
| 7 5 2 1 | 1 4 1 2 | 3 10 | 1088 | -0.007237 |
| 7 5 2 1 | 2 4 1 2 | 4 10 | 1089 | 0.008377 |
| 7 5 2 1 | 1 5 1 2 | 3 11 | 1099 | -0.013818 |
| 7 5 2 1 | 1 6 1 2 | 3 12 | 1110 | -0.008350 |
| 7 5 2 1 | 2 6 1 2 | 4 12 | 1111 | 0.013636 |
| 6 5 3 1 | 2 1 1 2 | 6 7 | 1058 | 0.008350 |
| 6 5 3 1 | 2 4 1 2 | 6 10 | 1091 | 0.004148 |
| 6 5 3 1 | 1 5 1 2 | 5 11 | 1101 | -0.013818 |
| 4 5 5 1 | 1 5 1 1 | 7 5 | 1037 | 0.004850 |
| 4 5 5 1 | 1 1 1 2 | 7 7 | 1059 | -0.013636 |
| 3 5 6 1 | 1 5 1 1 | 8 5 | 1038 | 0.007237 |
| 3 5 6 1 | 2 5 1 1 | 9 5 | 1039 | -0.008377 |
| 3 5 6 1 | 1 6 1 1 | 8 6 | 1049 | 0.013818 |
| 3 5 6 1 | 1 1 1 2 | 8 7 | 1060 | 0.008675 |
| 3 5 6 1 | 2 1 1 2 | 9 7 | 1061 | -0.011944 |
| 3 5 6 1 | 1 4 1 2 | 8 10 | 1093 | -0.005219 |
| 3 5 6 1 | 2 4 1 2 | 9 10 | 1094 | 0.011290 |
| 3 5 6 1 | 1 5 1 2 | 8 11 | 1104 | 0.012107 |
| 2 5 7 1 | 2 5 1 1 | 11 5 | 1041 | -0.004148 |
| 2 5 7 1 | 1 6 1 1 | 10 6 | 1051 | 0.013818 |
| 8 1 1 5 | 1 1 1 1 | 1 17 | 1163 | -0.005557 |
| 8 1 1 5 | 1 1 2 1 | 2 17 | 1164 | 0.005508 |
| 8 1 1 5 | 1 2 1 1 | 1 18 | 1174 | -0.009763 |
| 8 1 1 5 | 1 3 2 1 | 2 19 | 1186 | 0.011088 |
| 7 1 2 5 | 1 2 1 1 | 3 18 | 1176 | -0.010089 |
| 7 1 2 5 | 2 4 1 1 | 4 20 | 1199 | 0.004543 |
| 7 1 2 5 | 1 5 1 1 | 3 21 | 1209 | -0.004182 |
| 6 1 3 5 | 2 2 1 1 | 6 18 | 1179 | 0.007993 |
| 6 1 3 5 | 1 5 1 1 | 5 21 | 1211 | -0.004182 |
| 4 1 5 5 | 1 1 1 1 | 7 17 | 1169 | 0.008628 |
| 4 1 5 5 | 1 5 1 1 | 7 21 | 1213 | 0.005557 |
| 3 1 6 5 | 2 4 1 1 | 9 20 | 1204 | -0.004669 |
| 3 1 6 5 | 1 5 1 1 | 8 21 | 1214 | -0.005508 |
| 2 1 7 5 | 2 2 1 1 | 11 18 | 1184 | 0.009868 |
| 2 1 7 5 | 1 3 1 1 | 10 19 | 1194 | -0.004422 |
| 8 2 1 6 | 1 1 2 1 | 2 22 | 1219 | -0.008628 |
| 8 2 1 6 | 1 2 1 1 | 1 23 | 1229 | -0.007993 |
| 6 2 3 6 | 2 2 1 1 | 6 23 | 1234 | -0.011088 |
| 4 2 5 6 | 1 1 1 1 | 7 22 | 1224 | 0.010089 |
| 3 2 6 6 | 2 1 1 1 | 9 22 | 1226 | 0.009763 |
| 3 2 6 6 | 1 2 1 1 | 8 23 | 1236 | -0.009868 |
| 8 3 1 7 | 1 2 1 1 | 1 25 | 1251 | -0.004543 |
| 7 3 2 7 | 2 2 1 1 | 4 25 | 1254 | 0.004669 |
| 6 3 3 7 | 1 1 1 1 | 5 24 | 1244 | 0.004422 |
| 3 3 6 7 | 2 2 1 1 | 9 25 | 1259 | 0.004182 |
| 2 3 7 7 | 2 2 1 1 | 11 25 | 1261 | 0.004182 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9956
Printed all single excitations greater than 0.198996
Printed all double excitations greater than 0.004003
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 34.9857 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9482 %
Double Excitation Contribution : 1.0518 %
||T1||/||T2|| : 9.6994
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 | 10 | | 0.701797 |
| 7 6 | 1 1 | 8 | | 0.701797 |
+-----------------------------------------------------------------------------+
| 4 5 1 5 | 1 4 2 1 | 2 18 | 550 | -0.021316 |
| 7 6 6 6 | 1 2 1 1 | 8 22 | 600 | -0.021316 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9929
Printed all single excitations greater than 0.198945
Printed all double excitations greater than 0.020511
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 52.1515 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1451 %
Double Excitation Contribution : 2.8549 %
||T1||/||T2|| : 5.8333
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 5 | | -0.695838 |
| 3 2 | 1 1 | 3 | | -0.695838 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 1 2 1 2 | 3 7 | 430 | 0.035943 |
| 7 2 6 2 | 2 1 1 1 | 9 11 | 480 | 0.035943 |
| 2 1 7 5 | 1 2 1 1 | 10 18 | 1183 | 0.038921 |
| 4 2 5 6 | 1 2 1 1 | 7 23 | 1235 | 0.038921 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9869
Printed all single excitations greater than 0.197124
Printed all double excitations greater than 0.033793
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2533
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 10
Start vector guessed from diagonal
... selected element no. 8
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.2327460170 33.5447255011
2 1.2731689419 34.6446892412
3 1.8910132023 51.4570867927
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -195.396534924766399
@@ 4 2 -195.356111999873804
@@ 4 3 -194.738267739481358
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 33.5447 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6747 %
Double Excitation Contribution (+/-): 0.1018 % / 0.2235 %
||T1||/||T2|| : 17.5058
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 | 10 | | 0.700947 |
| 7 6 | 1 1 | 8 | | 0.700947 |
+-----------------------------------------------------------------------------+
| 7 2 5 1 | 1 2 1 2 | 11 4 | (-) 68 | 0.004456 |
| 8 2 6 1 | 1 1 1 2 | 13 3 | (+) 51 | -0.002732 |
| 5 2 7 1 | 1 1 1 2 | 14 3 | (+) 52 | 0.004605 |
| 7 1 5 2 | 1 1 1 1 | 11 5 | (+) 87 | 0.003076 |
| 7 1 5 2 | 1 1 1 1 | 11 5 | (-) 87 | 0.004405 |
| 7 1 5 2 | 1 3 1 1 | 11 7 | (+) 125 | -0.005267 |
| 7 1 5 2 | 1 4 1 1 | 11 8 | (+) 144 | 0.003053 |
| 7 1 5 2 | 1 4 1 1 | 11 8 | (-) 144 | 0.004304 |
| 8 1 6 2 | 1 4 1 1 | 13 8 | (-) 146 | -0.002350 |
| 5 1 7 2 | 2 1 1 1 | 15 5 | (-) 91 | 0.002896 |
| 5 1 7 2 | 2 4 1 1 | 15 8 | (-) 148 | 0.003028 |
| 3 6 1 5 | 2 1 2 1 | 4 11 | (-) 194 | -0.004456 |
| 1 6 3 5 | 1 1 1 1 | 6 11 | (+) 196 | -0.005267 |
| 1 6 3 5 | 2 1 1 1 | 7 11 | (+) 197 | -0.003053 |
| 1 6 3 5 | 2 1 1 1 | 7 11 | (-) 197 | 0.004304 |
| 1 6 3 5 | 5 1 1 1 | 10 11 | (+) 200 | 0.003076 |
| 1 6 3 5 | 5 1 1 1 | 10 11 | (-) 200 | -0.004405 |
| 8 6 6 5 | 1 1 1 1 | 13 11 | (-) 203 | 0.003414 |
| 5 6 7 5 | 1 1 1 1 | 14 11 | (-) 204 | 0.003127 |
| 5 6 7 5 | 2 1 1 1 | 15 11 | (-) 205 | -0.002850 |
| 5 6 7 5 | 3 1 1 1 | 16 11 | (-) 206 | 0.003410 |
| 5 6 7 5 | 6 1 1 1 | 19 11 | (+) 209 | 0.002631 |
| 5 6 7 5 | 6 1 1 1 | 19 11 | (-) 209 | -0.005034 |
| 3 5 1 6 | 1 2 2 1 | 3 14 | (+) 250 | -0.002732 |
| 3 5 1 6 | 1 3 2 1 | 3 15 | (+) 269 | 0.004605 |
| 1 5 3 6 | 2 2 1 1 | 7 14 | (-) 254 | -0.002350 |
| 1 5 3 6 | 2 4 1 1 | 7 16 | (-) 292 | 0.003028 |
| 1 5 3 6 | 5 4 1 1 | 10 16 | (-) 295 | -0.002896 |
| 7 5 5 6 | 1 1 1 1 | 11 13 | (+) 239 | 0.002631 |
| 7 5 5 6 | 1 1 1 1 | 11 13 | (-) 239 | 0.005034 |
| 7 5 5 6 | 1 2 1 1 | 11 14 | (-) 258 | -0.003414 |
| 7 5 5 6 | 1 3 1 1 | 11 15 | (-) 277 | -0.003127 |
| 7 5 5 6 | 1 4 1 1 | 11 16 | (-) 296 | 0.002850 |
| 7 5 5 6 | 1 5 1 1 | 11 17 | (-) 315 | 0.003410 |
| 8 5 6 6 | 1 5 1 1 | 13 17 | (+) 317 | -0.002599 |
| 8 5 6 6 | 1 5 1 1 | 13 17 | (-) 317 | -0.003075 |
| 5 5 7 6 | 3 2 1 1 | 16 14 | (-) 263 | -0.003075 |
| 5 5 7 6 | 3 4 1 1 | 16 16 | (-) 301 | 0.003539 |
| 5 5 7 6 | 2 5 1 1 | 15 17 | (+) 319 | 0.003098 |
| 5 5 7 6 | 2 5 1 1 | 15 17 | (-) 319 | 0.003539 |
| 3 1 2 1 | 1 2 1 2 | 3 7 | (+) 430 | -0.005560 |
| 8 1 5 1 | 1 4 1 2 | 7 9 | (+) 456 | -0.005300 |
| 7 2 6 2 | 2 1 1 1 | 9 11 | (+) 480 | -0.005560 |
| 7 3 6 3 | 2 1 1 1 | 9 13 | (+) 502 | -0.005300 |
| 4 5 1 5 | 1 4 2 1 | 2 18 | (-) 550 | 0.008590 |
| 3 5 2 5 | 1 3 1 1 | 3 17 | (-) 540 | 0.004545 |
| 3 5 2 5 | 2 3 1 1 | 4 17 | (+) 541 | -0.006081 |
| 3 5 2 5 | 2 4 1 1 | 4 18 | (-) 552 | 0.005980 |
| 2 5 3 5 | 2 2 1 1 | 6 16 | (-) 532 | 0.002313 |
| 2 5 3 5 | 1 3 1 1 | 5 17 | (+) 542 | -0.008390 |
| 2 5 3 5 | 1 3 1 1 | 5 17 | (-) 542 | 0.003428 |
| 2 5 3 5 | 2 6 1 1 | 6 20 | (-) 576 | -0.002440 |
| 8 5 5 5 | 1 3 1 1 | 7 17 | (-) 544 | 0.004805 |
| 7 5 6 5 | 2 2 1 1 | 9 16 | (-) 535 | 0.002986 |
| 7 5 6 5 | 1 3 1 1 | 8 17 | (+) 545 | 0.003787 |
| 6 5 7 5 | 1 2 1 1 | 10 16 | (+) 536 | 0.002953 |
| 6 5 7 5 | 1 2 1 1 | 10 16 | (-) 536 | -0.004137 |
| 6 5 7 5 | 1 3 1 1 | 10 17 | (-) 547 | 0.002868 |
| 6 5 7 5 | 1 6 1 1 | 10 20 | (-) 580 | -0.002313 |
| 4 6 1 6 | 1 1 2 1 | 2 21 | (-) 583 | 0.002986 |
| 4 6 1 6 | 1 2 1 1 | 1 22 | (+) 593 | 0.003787 |
| 3 6 2 6 | 1 1 1 1 | 3 21 | (+) 584 | 0.002953 |
| 3 6 2 6 | 1 1 1 1 | 3 21 | (-) 584 | -0.004137 |
| 3 6 2 6 | 1 2 1 1 | 3 22 | (-) 595 | -0.002868 |
| 2 6 3 6 | 2 2 1 1 | 6 22 | (-) 598 | 0.005980 |
| 8 6 5 6 | 1 1 1 1 | 7 21 | (+) 588 | -0.008390 |
| 8 6 5 6 | 1 1 1 1 | 7 21 | (-) 588 | 0.003428 |
| 7 6 6 6 | 2 1 1 1 | 9 21 | (-) 590 | 0.004545 |
| 7 6 6 6 | 1 2 1 1 | 8 22 | (-) 600 | 0.008590 |
| 6 6 7 6 | 1 1 1 1 | 10 21 | (+) 591 | -0.006081 |
| 6 6 7 6 | 2 1 1 1 | 11 21 | (-) 592 | 0.004805 |
| 7 7 6 7 | 1 2 1 1 | 8 24 | (-) 622 | -0.002440 |
| 3 6 5 1 | 2 1 1 2 | 13 3 | (-) 676 | -0.003263 |
| 1 6 7 1 | 5 1 1 2 | 19 3 | (-) 682 | -0.003211 |
| 7 2 1 5 | 1 2 2 1 | 3 13 | (-) 856 | 0.003263 |
| 7 1 1 6 | 1 1 2 1 | 3 14 | (-) 875 | 0.003211 |
| 1 1 7 6 | 2 3 1 1 | 16 16 | (-) 926 | 0.003047 |
| 1 1 7 6 | 1 4 1 1 | 15 17 | (+) 944 | 0.002795 |
| 1 1 7 6 | 1 4 1 1 | 15 17 | (-) 944 | 0.003047 |
| 8 5 1 1 | 1 6 2 1 | 2 6 | (-) 1043 | 0.002565 |
| 8 5 1 1 | 1 1 2 2 | 2 7 | (-) 1054 | -0.005898 |
| 8 5 1 1 | 1 4 2 2 | 2 10 | (-) 1087 | 0.002363 |
| 8 5 1 1 | 1 6 1 2 | 1 12 | (-) 1108 | 0.004010 |
| 8 5 1 1 | 1 6 2 2 | 2 12 | (-) 1109 | -0.005762 |
| 7 5 2 1 | 1 6 1 1 | 3 6 | (+) 1044 | 0.006058 |
| 7 5 2 1 | 1 6 1 1 | 3 6 | (-) 1044 | -0.005480 |
| 7 5 2 1 | 1 4 1 2 | 3 10 | (+) 1088 | -0.002416 |
| 7 5 2 1 | 1 4 1 2 | 3 10 | (-) 1088 | 0.003518 |
| 7 5 2 1 | 2 4 1 2 | 4 10 | (+) 1089 | 0.002652 |
| 7 5 2 1 | 2 4 1 2 | 4 10 | (-) 1089 | -0.004086 |
| 7 5 2 1 | 1 5 1 2 | 3 11 | (-) 1099 | 0.005186 |
| 7 5 2 1 | 1 6 1 2 | 3 12 | (-) 1110 | 0.004813 |
| 7 5 2 1 | 2 6 1 2 | 4 12 | (-) 1111 | -0.006985 |
| 6 5 3 1 | 2 1 1 2 | 6 7 | (-) 1058 | 0.004813 |
| 6 5 3 1 | 1 5 1 2 | 5 11 | (-) 1101 | 0.006783 |
| 4 5 5 1 | 1 5 1 1 | 7 5 | (-) 1037 | 0.002363 |
| 4 5 5 1 | 1 1 1 2 | 7 7 | (-) 1059 | -0.006985 |
| 3 5 6 1 | 1 5 1 1 | 8 5 | (+) 1038 | -0.002416 |
| 3 5 6 1 | 1 5 1 1 | 8 5 | (-) 1038 | 0.003518 |
| 3 5 6 1 | 2 5 1 1 | 9 5 | (+) 1039 | 0.002652 |
| 3 5 6 1 | 2 5 1 1 | 9 5 | (-) 1039 | -0.004086 |
| 3 5 6 1 | 1 6 1 1 | 8 6 | (-) 1049 | 0.006783 |
| 3 5 6 1 | 1 1 1 2 | 8 7 | (-) 1060 | 0.004010 |
| 3 5 6 1 | 2 1 1 2 | 9 7 | (-) 1061 | -0.005762 |
| 3 5 6 1 | 1 4 1 2 | 8 10 | (-) 1093 | 0.002565 |
| 3 5 6 1 | 2 4 1 2 | 9 10 | (+) 1094 | 0.006058 |
| 3 5 6 1 | 2 4 1 2 | 9 10 | (-) 1094 | -0.005480 |
| 3 5 6 1 | 1 5 1 2 | 8 11 | (-) 1104 | -0.005898 |
| 2 5 7 1 | 1 6 1 1 | 10 6 | (-) 1051 | 0.005186 |
| 8 1 1 5 | 1 1 1 1 | 1 17 | (-) 1163 | -0.002599 |
| 8 1 1 5 | 1 1 2 1 | 2 17 | (-) 1164 | 0.002554 |
| 8 1 1 5 | 1 2 1 1 | 1 18 | (-) 1174 | -0.004449 |
| 8 1 1 5 | 1 3 2 1 | 2 19 | (+) 1186 | -0.003751 |
| 8 1 1 5 | 1 3 2 1 | 2 19 | (-) 1186 | 0.005217 |
| 7 1 2 5 | 1 2 1 1 | 3 18 | (-) 1176 | -0.005499 |
| 6 1 3 5 | 2 2 1 1 | 6 18 | (+) 1179 | -0.004374 |
| 6 1 3 5 | 2 2 1 1 | 6 18 | (-) 1179 | 0.003615 |
| 6 1 3 5 | 2 4 1 1 | 6 20 | (-) 1201 | 0.002540 |
| 4 1 5 5 | 1 1 1 1 | 7 17 | (-) 1169 | 0.003988 |
| 4 1 5 5 | 1 5 1 1 | 7 21 | (-) 1213 | -0.002599 |
| 3 1 6 5 | 2 4 1 1 | 9 20 | (-) 1204 | -0.002295 |
| 3 1 6 5 | 1 5 1 1 | 8 21 | (-) 1214 | 0.002554 |
| 2 1 7 5 | 2 2 1 1 | 11 18 | (-) 1184 | 0.004248 |
| 8 2 1 6 | 1 1 2 1 | 2 22 | (-) 1219 | 0.003988 |
| 8 2 1 6 | 1 2 1 1 | 1 23 | (+) 1229 | -0.004374 |
| 8 2 1 6 | 1 2 1 1 | 1 23 | (-) 1229 | 0.003615 |
| 6 2 3 6 | 2 2 1 1 | 6 23 | (-) 1234 | 0.005217 |
| 4 2 5 6 | 1 1 1 1 | 7 22 | (-) 1224 | -0.005499 |
| 3 2 6 6 | 2 1 1 1 | 9 22 | (-) 1226 | -0.004449 |
| 3 2 6 6 | 1 2 1 1 | 8 23 | (-) 1236 | 0.004248 |
| 7 3 2 7 | 2 2 1 1 | 4 25 | (-) 1254 | -0.002295 |
| 3 3 6 7 | 1 2 1 1 | 8 25 | (+) 1258 | 0.003751 |
| 2 3 7 7 | 1 1 1 1 | 10 24 | (-) 1249 | 0.002540 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9925
Printed all single excitations greater than 0.199674
Printed all double excitations greater than 0.002281
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 34.6447 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6372 %
Double Excitation Contribution (+/-): 0.1106 % / 0.2522 %
||T1||/||T2|| : 16.5726
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 | 10 | | 0.703305 |
| 7 6 | 1 1 | 8 | | -0.703305 |
+-----------------------------------------------------------------------------+
| 7 2 5 1 | 1 2 1 2 | 11 4 | (-) 68 | 0.004525 |
| 8 2 6 1 | 1 1 1 2 | 13 3 | (+) 51 | 0.002887 |
| 5 2 7 1 | 1 1 1 2 | 14 3 | (+) 52 | -0.005009 |
| 7 1 5 2 | 1 1 1 1 | 11 5 | (+) 87 | 0.003099 |
| 7 1 5 2 | 1 1 1 1 | 11 5 | (-) 87 | 0.004379 |
| 7 1 5 2 | 1 3 1 1 | 11 7 | (+) 125 | -0.005440 |
| 7 1 5 2 | 1 4 1 1 | 11 8 | (+) 144 | 0.003099 |
| 7 1 5 2 | 1 4 1 1 | 11 8 | (-) 144 | 0.004379 |
| 5 1 7 2 | 2 1 1 1 | 15 5 | (-) 91 | -0.002916 |
| 5 1 7 2 | 2 4 1 1 | 15 8 | (-) 148 | -0.002916 |
| 3 6 1 5 | 2 1 2 1 | 4 11 | (-) 194 | 0.004525 |
| 1 6 3 5 | 1 1 1 1 | 6 11 | (+) 196 | 0.005440 |
| 1 6 3 5 | 2 1 1 1 | 7 11 | (+) 197 | 0.003099 |
| 1 6 3 5 | 2 1 1 1 | 7 11 | (-) 197 | -0.004379 |
| 1 6 3 5 | 5 1 1 1 | 10 11 | (+) 200 | -0.003099 |
| 1 6 3 5 | 5 1 1 1 | 10 11 | (-) 200 | 0.004379 |
| 7 6 5 5 | 1 1 1 1 | 11 11 | (-) 201 | -0.003990 |
| 8 6 6 5 | 1 1 1 1 | 13 11 | (-) 203 | -0.003497 |
| 5 6 7 5 | 1 1 1 1 | 14 11 | (-) 204 | -0.003173 |
| 5 6 7 5 | 2 1 1 1 | 15 11 | (-) 205 | 0.002899 |
| 5 6 7 5 | 3 1 1 1 | 16 11 | (-) 206 | -0.003454 |
| 5 6 7 5 | 6 1 1 1 | 19 11 | (-) 209 | 0.003454 |
| 3 5 1 6 | 1 2 2 1 | 3 14 | (+) 250 | -0.002887 |
| 3 5 1 6 | 1 3 2 1 | 3 15 | (+) 269 | 0.005009 |
| 1 5 3 6 | 2 4 1 1 | 7 16 | (-) 292 | 0.002916 |
| 1 5 3 6 | 5 4 1 1 | 10 16 | (-) 295 | -0.002916 |
| 7 5 5 6 | 1 1 1 1 | 11 13 | (-) 239 | 0.003454 |
| 7 5 5 6 | 1 2 1 1 | 11 14 | (-) 258 | -0.003497 |
| 7 5 5 6 | 1 3 1 1 | 11 15 | (-) 277 | -0.003173 |
| 7 5 5 6 | 1 4 1 1 | 11 16 | (-) 296 | 0.002899 |
| 7 5 5 6 | 1 5 1 1 | 11 17 | (-) 315 | 0.003454 |
| 8 5 6 6 | 1 3 1 1 | 13 15 | (+) 279 | -0.004152 |
| 8 5 6 6 | 1 3 1 1 | 13 15 | (-) 279 | -0.002763 |
| 8 5 6 6 | 1 4 1 1 | 13 16 | (-) 298 | 0.002737 |
| 5 5 7 6 | 1 2 1 1 | 14 14 | (-) 261 | -0.002763 |
| 5 5 7 6 | 2 2 1 1 | 15 14 | (-) 262 | 0.002737 |
| 5 5 7 6 | 2 3 1 1 | 15 15 | (-) 281 | 0.003501 |
| 5 5 7 6 | 1 4 1 1 | 14 16 | (+) 299 | -0.002977 |
| 5 5 7 6 | 1 4 1 1 | 14 16 | (-) 299 | 0.003501 |
| 5 5 7 6 | 2 4 1 1 | 15 16 | (-) 300 | -0.003067 |
| 3 1 2 1 | 1 2 1 2 | 3 7 | (+) 430 | 0.005546 |
| 2 1 3 1 | 1 2 1 2 | 5 7 | (+) 432 | -0.002772 |
| 8 1 5 1 | 1 4 1 2 | 7 9 | (+) 456 | 0.005679 |
| 8 2 5 2 | 1 1 1 1 | 7 11 | (+) 478 | 0.002772 |
| 7 2 6 2 | 2 1 1 1 | 9 11 | (+) 480 | -0.005546 |
| 7 3 6 3 | 2 1 1 1 | 9 13 | (+) 502 | -0.005679 |
| 4 5 1 5 | 1 2 2 1 | 2 16 | (-) 528 | -0.002896 |
| 4 5 1 5 | 1 4 2 1 | 2 18 | (-) 550 | -0.011025 |
| 3 5 2 5 | 1 3 1 1 | 3 17 | (-) 540 | -0.004882 |
| 3 5 2 5 | 2 3 1 1 | 4 17 | (+) 541 | 0.006289 |
| 3 5 2 5 | 2 4 1 1 | 4 18 | (-) 552 | -0.005701 |
| 2 5 3 5 | 1 3 1 1 | 5 17 | (+) 542 | 0.008826 |
| 2 5 3 5 | 1 3 1 1 | 5 17 | (-) 542 | -0.003566 |
| 2 5 3 5 | 1 4 1 1 | 5 18 | (+) 553 | 0.002450 |
| 2 5 3 5 | 2 6 1 1 | 6 20 | (-) 576 | 0.002691 |
| 8 5 5 5 | 1 3 1 1 | 7 17 | (-) 544 | -0.004890 |
| 7 5 6 5 | 2 2 1 1 | 9 16 | (-) 535 | -0.003043 |
| 7 5 6 5 | 1 3 1 1 | 8 17 | (+) 545 | -0.003845 |
| 6 5 7 5 | 2 1 1 1 | 11 15 | (-) 526 | 0.002896 |
| 6 5 7 5 | 1 2 1 1 | 10 16 | (+) 536 | -0.003001 |
| 6 5 7 5 | 1 2 1 1 | 10 16 | (-) 536 | 0.004200 |
| 6 5 7 5 | 1 3 1 1 | 10 17 | (-) 547 | -0.002896 |
| 4 6 1 6 | 1 1 2 1 | 2 21 | (-) 583 | 0.003043 |
| 4 6 1 6 | 1 2 1 1 | 1 22 | (+) 593 | 0.003845 |
| 3 6 2 6 | 1 1 1 1 | 3 21 | (+) 584 | 0.003001 |
| 3 6 2 6 | 1 1 1 1 | 3 21 | (-) 584 | -0.004200 |
| 3 6 2 6 | 1 2 1 1 | 3 22 | (-) 595 | -0.002896 |
| 2 6 3 6 | 2 2 1 1 | 6 22 | (-) 598 | 0.005701 |
| 8 6 5 6 | 1 1 1 1 | 7 21 | (+) 588 | -0.008826 |
| 8 6 5 6 | 1 1 1 1 | 7 21 | (-) 588 | 0.003566 |
| 7 6 6 6 | 2 1 1 1 | 9 21 | (-) 590 | 0.004882 |
| 7 6 6 6 | 1 2 1 1 | 8 22 | (-) 600 | 0.011025 |
| 6 6 7 6 | 1 1 1 1 | 10 21 | (+) 591 | -0.006289 |
| 6 6 7 6 | 2 1 1 1 | 11 21 | (-) 592 | 0.004890 |
| 7 7 6 7 | 1 2 1 1 | 8 24 | (+) 622 | 0.002450 |
| 7 7 6 7 | 1 2 1 1 | 8 24 | (-) 622 | -0.002691 |
| 3 6 5 1 | 2 1 1 2 | 13 3 | (-) 676 | 0.003309 |
| 7 2 1 5 | 1 2 2 1 | 3 13 | (-) 856 | 0.003309 |
| 4 1 6 6 | 1 2 1 1 | 14 15 | (-) 905 | 0.002764 |
| 8 5 1 1 | 1 6 2 1 | 2 6 | (-) 1043 | -0.002619 |
| 8 5 1 1 | 1 1 2 2 | 2 7 | (-) 1054 | 0.006079 |
| 8 5 1 1 | 1 4 2 2 | 2 10 | (-) 1087 | 0.002435 |
| 8 5 1 1 | 1 6 1 2 | 1 12 | (-) 1108 | 0.003368 |
| 8 5 1 1 | 1 6 2 2 | 2 12 | (-) 1109 | -0.005632 |
| 7 5 2 1 | 1 6 1 1 | 3 6 | (+) 1044 | -0.006258 |
| 7 5 2 1 | 1 6 1 1 | 3 6 | (-) 1044 | 0.005670 |
| 7 5 2 1 | 1 4 1 2 | 3 10 | (+) 1088 | -0.002513 |
| 7 5 2 1 | 1 4 1 2 | 3 10 | (-) 1088 | 0.003635 |
| 7 5 2 1 | 2 4 1 2 | 4 10 | (+) 1089 | 0.002739 |
| 7 5 2 1 | 2 4 1 2 | 4 10 | (-) 1089 | -0.004207 |
| 7 5 2 1 | 1 5 1 2 | 3 11 | (-) 1099 | 0.005341 |
| 7 5 2 1 | 1 6 1 2 | 3 12 | (-) 1110 | 0.005178 |
| 7 5 2 1 | 2 6 1 2 | 4 12 | (-) 1111 | -0.007215 |
| 6 5 3 1 | 2 1 1 2 | 6 7 | (-) 1058 | -0.005178 |
| 6 5 3 1 | 1 5 1 2 | 5 11 | (-) 1101 | 0.008537 |
| 4 5 5 1 | 1 5 1 1 | 7 5 | (-) 1037 | -0.002435 |
| 4 5 5 1 | 1 1 1 2 | 7 7 | (-) 1059 | 0.007215 |
| 3 5 6 1 | 1 5 1 1 | 8 5 | (+) 1038 | 0.002513 |
| 3 5 6 1 | 1 5 1 1 | 8 5 | (-) 1038 | -0.003635 |
| 3 5 6 1 | 2 5 1 1 | 9 5 | (+) 1039 | -0.002739 |
| 3 5 6 1 | 2 5 1 1 | 9 5 | (-) 1039 | 0.004207 |
| 3 5 6 1 | 1 6 1 1 | 8 6 | (-) 1049 | -0.008537 |
| 3 5 6 1 | 1 1 1 2 | 8 7 | (-) 1060 | -0.003368 |
| 3 5 6 1 | 2 1 1 2 | 9 7 | (-) 1061 | 0.005632 |
| 3 5 6 1 | 1 4 1 2 | 8 10 | (-) 1093 | 0.002619 |
| 3 5 6 1 | 2 4 1 2 | 9 10 | (+) 1094 | 0.006258 |
| 3 5 6 1 | 2 4 1 2 | 9 10 | (-) 1094 | -0.005670 |
| 3 5 6 1 | 1 5 1 2 | 8 11 | (-) 1104 | -0.006079 |
| 2 5 7 1 | 1 6 1 1 | 10 6 | (-) 1051 | -0.005341 |
| 8 1 1 5 | 1 1 1 1 | 1 17 | (-) 1163 | 0.002796 |
| 8 1 1 5 | 1 1 2 1 | 2 17 | (-) 1164 | -0.002773 |
| 8 1 1 5 | 1 2 1 1 | 1 18 | (-) 1174 | 0.004094 |
| 8 1 1 5 | 1 3 2 1 | 2 19 | (+) 1186 | 0.004544 |
| 8 1 1 5 | 1 3 2 1 | 2 19 | (-) 1186 | -0.005895 |
| 7 1 2 5 | 1 2 1 1 | 3 18 | (-) 1176 | 0.005903 |
| 6 1 3 5 | 2 2 1 1 | 6 18 | (+) 1179 | 0.004733 |
| 6 1 3 5 | 2 2 1 1 | 6 18 | (-) 1179 | -0.004027 |
| 6 1 3 5 | 2 4 1 1 | 6 20 | (-) 1201 | -0.002644 |
| 6 1 3 5 | 1 5 1 1 | 5 21 | (-) 1211 | 0.002577 |
| 4 1 5 5 | 1 1 1 1 | 7 17 | (-) 1169 | -0.004343 |
| 4 1 5 5 | 1 5 1 1 | 7 21 | (-) 1213 | -0.002796 |
| 3 1 6 5 | 1 5 1 1 | 8 21 | (-) 1214 | 0.002773 |
| 2 1 7 5 | 2 2 1 1 | 11 18 | (-) 1184 | -0.004651 |
| 8 2 1 6 | 1 1 2 1 | 2 22 | (-) 1219 | 0.004343 |
| 8 2 1 6 | 1 2 1 1 | 1 23 | (+) 1229 | -0.004733 |
| 8 2 1 6 | 1 2 1 1 | 1 23 | (-) 1229 | 0.004027 |
| 6 2 3 6 | 2 2 1 1 | 6 23 | (-) 1234 | 0.005895 |
| 4 2 5 6 | 1 1 1 1 | 7 22 | (-) 1224 | -0.005903 |
| 3 2 6 6 | 2 1 1 1 | 9 22 | (-) 1226 | -0.004094 |
| 3 2 6 6 | 1 2 1 1 | 8 23 | (-) 1236 | 0.004651 |
| 3 3 6 7 | 1 2 1 1 | 8 25 | (+) 1258 | 0.004544 |
| 3 3 6 7 | 2 2 1 1 | 9 25 | (-) 1259 | -0.002577 |
| 2 3 7 7 | 1 1 1 1 | 10 24 | (-) 1249 | 0.002644 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9960
Printed all single excitations greater than 0.199637
Printed all double excitations greater than 0.002409
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 51.4571 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1002 %
Double Excitation Contribution (+/-): 0.2409 % / 0.6589 %
||T1||/||T2|| : 10.4945
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 5 | | -0.699748 |
| 3 2 | 1 1 | 3 | | -0.699748 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 2 1 1 1 | 7 1 | (-) 7 | -0.004893 |
| 1 2 3 1 | 5 1 1 1 | 10 1 | (-) 10 | 0.006228 |
| 8 2 6 1 | 1 1 1 2 | 13 3 | (+) 51 | -0.004073 |
| 5 2 7 1 | 1 1 1 1 | 14 1 | (-) 14 | -0.003974 |
| 5 2 7 1 | 3 1 1 1 | 16 1 | (-) 16 | -0.004032 |
| 5 2 7 1 | 6 1 1 1 | 19 1 | (-) 19 | 0.003886 |
| 5 2 7 1 | 1 1 1 2 | 14 3 | (+) 52 | 0.012487 |
| 3 1 1 2 | 1 1 1 1 | 1 5 | (-) 77 | -0.006228 |
| 3 1 1 2 | 1 4 1 1 | 1 8 | (-) 134 | -0.004893 |
| 1 1 3 2 | 2 3 1 1 | 7 7 | (-) 121 | -0.004093 |
| 1 1 3 2 | 1 4 1 1 | 6 8 | (+) 139 | -0.005802 |
| 1 1 3 2 | 1 4 1 1 | 6 8 | (-) 139 | -0.004093 |
| 7 1 5 2 | 1 3 1 1 | 11 7 | (+) 125 | -0.004267 |
| 1 6 3 5 | 1 1 1 1 | 6 11 | (+) 196 | -0.004267 |
| 3 5 1 6 | 1 1 1 1 | 1 13 | (-) 229 | -0.003886 |
| 3 5 1 6 | 1 2 2 1 | 3 14 | (+) 250 | -0.004073 |
| 3 5 1 6 | 1 3 1 1 | 1 15 | (-) 267 | 0.003974 |
| 3 5 1 6 | 1 3 2 1 | 3 15 | (+) 269 | 0.012487 |
| 3 5 1 6 | 1 5 1 1 | 1 17 | (-) 305 | -0.004032 |
| 3 1 2 1 | 2 1 1 2 | 4 6 | (-) 420 | -0.010164 |
| 3 1 2 1 | 1 2 1 2 | 3 7 | (-) 430 | -0.017952 |
| 3 1 2 1 | 1 5 1 2 | 3 10 | (+) 463 | 0.005447 |
| 3 1 2 1 | 1 5 1 2 | 3 10 | (-) 463 | -0.006194 |
| 3 1 2 1 | 2 5 1 2 | 4 10 | (-) 464 | 0.006546 |
| 2 1 3 1 | 1 5 1 1 | 5 5 | (+) 410 | -0.004598 |
| 2 1 3 1 | 2 1 1 2 | 6 6 | (-) 422 | -0.009201 |
| 2 1 3 1 | 1 2 1 2 | 5 7 | (+) 432 | 0.015415 |
| 2 1 3 1 | 1 2 1 2 | 5 7 | (-) 432 | -0.015252 |
| 8 1 5 1 | 1 4 1 2 | 7 9 | (+) 456 | -0.005867 |
| 7 1 6 1 | 1 1 1 2 | 8 6 | (+) 424 | 0.004862 |
| 7 1 6 1 | 1 1 1 2 | 8 6 | (-) 424 | -0.007807 |
| 7 1 6 1 | 2 4 1 2 | 9 9 | (+) 458 | -0.004598 |
| 7 1 6 1 | 1 5 1 2 | 8 10 | (-) 468 | -0.009201 |
| 6 1 7 1 | 1 5 1 1 | 10 5 | (+) 415 | 0.005447 |
| 6 1 7 1 | 1 5 1 1 | 10 5 | (-) 415 | -0.006194 |
| 6 1 7 1 | 2 5 1 1 | 11 5 | (-) 416 | 0.006546 |
| 6 1 7 1 | 1 1 1 2 | 10 6 | (-) 426 | 0.004325 |
| 6 1 7 1 | 1 5 1 2 | 10 10 | (-) 470 | -0.010164 |
| 4 2 1 2 | 1 1 1 1 | 1 11 | (+) 472 | 0.004862 |
| 4 2 1 2 | 1 1 1 1 | 1 11 | (-) 472 | -0.007807 |
| 3 2 2 2 | 1 1 1 1 | 3 11 | (-) 474 | 0.004325 |
| 8 2 5 2 | 1 1 1 1 | 7 11 | (+) 478 | 0.015415 |
| 8 2 5 2 | 1 1 1 1 | 7 11 | (-) 478 | -0.015252 |
| 7 2 6 2 | 2 1 1 1 | 9 11 | (-) 480 | -0.017952 |
| 7 3 6 3 | 2 1 1 1 | 9 13 | (+) 502 | -0.005867 |
| 3 5 2 5 | 2 3 1 1 | 4 17 | (+) 541 | -0.005265 |
| 2 5 3 5 | 1 3 1 1 | 5 17 | (+) 542 | -0.012082 |
| 8 6 5 6 | 1 1 1 1 | 7 21 | (+) 588 | -0.012082 |
| 6 6 7 6 | 1 1 1 1 | 10 21 | (+) 591 | -0.005265 |
| 1 2 7 5 | 2 1 1 1 | 16 12 | (-) 850 | -0.003836 |
| 3 1 5 6 | 1 4 1 1 | 12 17 | (-) 941 | -0.003836 |
| 8 5 1 1 | 1 1 2 2 | 2 7 | (-) 1054 | -0.004328 |
| 8 5 1 1 | 1 6 2 2 | 2 12 | (-) 1109 | -0.005906 |
| 7 5 2 1 | 1 6 1 1 | 3 6 | (+) 1044 | 0.004910 |
| 7 5 2 1 | 1 6 1 1 | 3 6 | (-) 1044 | -0.004633 |
| 7 5 2 1 | 1 5 1 2 | 3 11 | (-) 1099 | 0.005106 |
| 7 5 2 1 | 2 6 1 2 | 4 12 | (-) 1111 | -0.005419 |
| 6 5 3 1 | 1 5 1 2 | 5 11 | (-) 1101 | 0.004724 |
| 4 5 5 1 | 1 1 1 2 | 7 7 | (-) 1059 | -0.005419 |
| 3 5 6 1 | 1 6 1 1 | 8 6 | (-) 1049 | 0.004724 |
| 3 5 6 1 | 2 1 1 2 | 9 7 | (-) 1061 | -0.005906 |
| 3 5 6 1 | 2 4 1 2 | 9 10 | (+) 1094 | 0.004910 |
| 3 5 6 1 | 2 4 1 2 | 9 10 | (-) 1094 | -0.004633 |
| 3 5 6 1 | 1 5 1 2 | 8 11 | (-) 1104 | -0.004328 |
| 2 5 7 1 | 1 6 1 1 | 10 6 | (-) 1051 | 0.005106 |
| 2 7 7 3 | 2 2 1 1 | 11 16 | (-) 1162 | -0.004518 |
| 8 1 1 5 | 1 1 1 1 | 1 17 | (-) 1163 | -0.005974 |
| 8 1 1 5 | 1 1 2 1 | 2 17 | (-) 1164 | 0.006538 |
| 8 1 1 5 | 1 2 1 1 | 1 18 | (-) 1174 | -0.015898 |
| 8 1 1 5 | 1 3 1 1 | 1 19 | (-) 1185 | -0.013081 |
| 8 1 1 5 | 1 3 2 1 | 2 19 | (+) 1186 | -0.009780 |
| 8 1 1 5 | 1 3 2 1 | 2 19 | (-) 1186 | 0.010914 |
| 7 1 2 5 | 1 2 1 1 | 3 18 | (-) 1176 | -0.013047 |
| 6 1 3 5 | 2 1 1 1 | 6 17 | (-) 1168 | -0.006815 |
| 6 1 3 5 | 2 2 1 1 | 6 18 | (+) 1179 | -0.011068 |
| 6 1 3 5 | 2 2 1 1 | 6 18 | (-) 1179 | 0.013279 |
| 6 1 3 5 | 2 5 1 1 | 6 21 | (-) 1212 | -0.004518 |
| 4 1 5 5 | 1 1 1 1 | 7 17 | (-) 1169 | 0.011020 |
| 4 1 5 5 | 1 5 1 1 | 7 21 | (-) 1213 | -0.005974 |
| 3 1 6 5 | 1 5 1 1 | 8 21 | (-) 1214 | 0.006538 |
| 2 1 7 5 | 1 2 1 1 | 10 18 | (-) 1183 | -0.016243 |
| 2 1 7 5 | 2 2 1 1 | 11 18 | (-) 1184 | 0.012705 |
| 8 2 1 6 | 1 1 1 1 | 1 22 | (-) 1218 | -0.006815 |
| 8 2 1 6 | 1 1 2 1 | 2 22 | (-) 1219 | 0.011020 |
| 8 2 1 6 | 1 2 1 1 | 1 23 | (+) 1229 | -0.011068 |
| 8 2 1 6 | 1 2 1 1 | 1 23 | (-) 1229 | 0.013279 |
| 6 2 3 6 | 1 2 1 1 | 5 23 | (-) 1233 | -0.013081 |
| 6 2 3 6 | 2 2 1 1 | 6 23 | (-) 1234 | 0.010914 |
| 4 2 5 6 | 1 1 1 1 | 7 22 | (-) 1224 | -0.013047 |
| 4 2 5 6 | 1 2 1 1 | 7 23 | (-) 1235 | -0.016243 |
| 3 2 6 6 | 2 1 1 1 | 9 22 | (-) 1226 | -0.015898 |
| 3 2 6 6 | 1 2 1 1 | 8 23 | (-) 1236 | 0.012705 |
| 3 3 6 7 | 1 2 1 1 | 8 25 | (+) 1258 | 0.009780 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9934
Printed all single excitations greater than 0.199098
Printed all double excitations greater than 0.003794
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1468
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 22
Start vector guessed from diagonal
... selected element no. 24
Start vector guessed from diagonal
... selected element no. 7
SYMMETRY CLASS NR. 5
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8579185088 23.3451501634
2 0.9325998882 25.3773338713
3 1.4864461872 40.4482583077
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -195.771362432950980
@@ 5 2 -195.696681053562372
@@ 5 3 -195.142834754523932
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.3452 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8711 %
Double Excitation Contribution : 1.1289 %
||T1||/||T2|| : 9.3585
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 | 22 | | 0.702678 |
| 3 7 | 1 1 | 24 | | -0.702678 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 2 2 1 1 | 2 22 | 527 | -0.022819 |
| 7 6 3 6 | 1 1 1 1 | 15 21 | 515 | -0.024366 |
| 3 6 7 6 | 2 1 1 1 | 25 21 | 525 | -0.022939 |
| 7 7 3 7 | 1 1 1 1 | 15 23 | 565 | 0.024366 |
| 2 7 6 7 | 2 1 1 1 | 23 23 | 573 | 0.022819 |
| 3 7 7 7 | 2 1 1 1 | 25 23 | 575 | 0.022939 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9954
Printed all single excitations greater than 0.198868
Printed all double excitations greater than 0.021250
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.3773 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7706 %
Double Excitation Contribution : 1.2294 %
||T1||/||T2|| : 8.9634
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 | 22 | | 0.699689 |
| 3 7 | 1 1 | 24 | | 0.699689 |
+-----------------------------------------------------------------------------+
| 7 6 3 6 | 1 1 1 1 | 15 21 | 515 | -0.025048 |
| 3 6 7 6 | 2 1 1 1 | 25 21 | 525 | -0.022822 |
| 7 7 3 7 | 1 1 1 1 | 15 23 | 565 | -0.025048 |
| 3 7 7 7 | 2 1 1 1 | 25 23 | 575 | -0.022822 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9907
Printed all single excitations greater than 0.198767
Printed all double excitations greater than 0.022175
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 40.4483 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4297 %
Double Excitation Contribution : 2.5703 %
||T1||/||T2|| : 6.1568
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 2 | 7 | | 0.967496 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 2 1 2 | 1 7 | 151 | 0.037783 |
| 5 1 1 1 | 3 2 2 2 | 9 7 | 159 | -0.048561 |
| 5 1 1 1 | 2 3 2 2 | 8 8 | 183 | 0.032583 |
| 7 1 3 1 | 1 2 1 2 | 15 7 | 165 | -0.055160 |
| 1 1 5 1 | 1 2 1 2 | 17 7 | 167 | -0.055160 |
| 3 1 7 1 | 2 1 1 2 | 25 6 | 150 | -0.038874 |
| 2 5 6 5 | 2 3 1 1 | 23 17 | 423 | 0.033953 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9745
Printed all single excitations greater than 0.197413
Printed all double excitations greater than 0.032064
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2911
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 22
Start vector guessed from diagonal
... selected element no. 24
Start vector guessed from diagonal
... selected element no. 7
SYMMETRY CLASS NR. 5
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7835651926 21.3218935103
2 0.8268637243 22.5001064911
3 1.4235285968 38.7361835801
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -195.845715749102652
@@ 5 2 -195.802417217440308
@@ 5 3 -195.205752344984489
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.3219 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6733 %
Double Excitation Contribution (+/-): 0.1037 % / 0.2230 %
||T1||/||T2|| : 17.4673
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 | 22 | | 0.701847 |
| 3 7 | 1 1 | 24 | | 0.701847 |
+-----------------------------------------------------------------------------+
| 3 6 7 6 | 2 1 1 1 | 25 21 | (-) 525 | 0.013020 |
| 3 7 7 7 | 2 1 1 1 | 25 23 | (-) 575 | 0.013020 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9927
Printed all single excitations greater than 0.199673
Printed all double excitations greater than 0.011431
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.5001 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6340 %
Double Excitation Contribution (+/-): 0.1101 % / 0.2559 %
||T1||/||T2|| : 16.4994
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 | 22 | | -0.704782 |
| 3 7 | 1 1 | 24 | | 0.704782 |
+-----------------------------------------------------------------------------+
| 3 6 7 6 | 2 1 1 1 | 25 21 | (-) 525 | -0.013426 |
| 3 7 7 7 | 2 1 1 1 | 25 23 | (-) 575 | 0.013426 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9969
Printed all single excitations greater than 0.199634
Printed all double excitations greater than 0.012099
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 38.7362 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2493 %
Double Excitation Contribution (+/-): 0.2735 % / 0.4773 %
||T1||/||T2|| : 11.4979
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 1 | 17 | | 0.261164 |
| 5 1 | 1 2 | 7 | | 0.950579 |
+-----------------------------------------------------------------------------+
| 7 1 3 1 | 1 2 1 2 | 15 7 | (+) 165 | -0.024290 |
| 7 1 3 1 | 1 2 1 2 | 15 7 | (-) 165 | 0.026132 |
| 1 1 5 1 | 1 2 1 2 | 17 7 | (+) 167 | -0.024290 |
| 1 1 5 1 | 1 2 1 2 | 17 7 | (-) 167 | 0.026132 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9871
Printed all single excitations greater than 0.199248
Printed all double excitations greater than 0.017329
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1368
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 14
Start vector guessed from diagonal
... selected element no. 15
Start vector guessed from diagonal
... selected element no. 5
SYMMETRY CLASS NR. 6
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8658636390 23.5613481556
2 1.2181628723 33.1478979472
3 1.7607714344 47.9130280078
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -195.763417302686520
@@ 6 2 -195.411118069483052
@@ 6 3 -194.868509507321335
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.5613 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4142 %
Double Excitation Contribution : 1.5858 %
||T1||/||T2|| : 7.8779
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 | 14 | | 0.988121 |
+-----------------------------------------------------------------------------+
| 6 5 1 5 | 2 4 2 1 | 4 18 | 802 | -0.028095 |
| 5 5 2 5 | 6 4 1 1 | 10 18 | 808 | -0.051735 |
| 2 5 5 5 | 1 4 1 1 | 12 18 | 810 | -0.042933 |
| 4 5 7 5 | 1 3 1 1 | 19 17 | 798 | -0.027282 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9912
Printed all single excitations greater than 0.198408
Printed all double excitations greater than 0.025185
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 33.1479 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5864 %
Double Excitation Contribution : 1.4136 %
||T1||/||T2|| : 8.3512
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 | 15 | | 0.987327 |
+-----------------------------------------------------------------------------+
| 1 5 6 5 | 2 5 1 1 | 15 19 | 832 | -0.032907 |
| 1 5 6 5 | 4 5 1 1 | 17 19 | 834 | -0.026320 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9882
Printed all single excitations greater than 0.198581
Printed all double excitations greater than 0.023779
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 47.9130 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0708 %
Double Excitation Contribution : 2.9292 %
||T1||/||T2|| : 5.7567
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 1 | 12 | | 0.802496 |
| 5 2 | 1 1 | 5 | | 0.545203 |
+-----------------------------------------------------------------------------+
| 5 5 1 6 | 1 2 1 1 | 1 14 | 326 | 0.034618 |
| 5 5 1 6 | 6 5 2 1 | 12 17 | 412 | -0.058047 |
| 6 1 1 1 | 1 2 2 2 | 3 7 | 592 | -0.044261 |
| 5 1 2 1 | 1 2 1 2 | 5 7 | 594 | -0.037736 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9743
Printed all single excitations greater than 0.197049
Printed all double excitations greater than 0.034230
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2717
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 14
Start vector guessed from diagonal
... selected element no. 15
Start vector guessed from diagonal
... selected element no. 5
SYMMETRY CLASS NR. 6
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8550210727 23.2663069161
2 1.1664364096 31.7403492984
3 1.7299542861 47.0744507461
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -195.774259869064224
@@ 6 2 -195.462844532125928
@@ 6 3 -194.899326655587714
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.2663 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5222 %
Double Excitation Contribution (+/-): 0.1349 % / 0.3428 %
||T1||/||T2|| : 14.4329
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 | 14 | | 0.994696 |
+-----------------------------------------------------------------------------+
| 6 5 1 5 | 2 4 2 1 | 4 18 | (-) 802 | 0.014056 |
| 5 5 2 5 | 6 4 1 1 | 10 18 | (-) 808 | 0.023500 |
| 2 5 5 5 | 1 4 1 1 | 12 18 | (+) 810 | -0.018701 |
| 2 5 5 5 | 1 4 1 1 | 12 18 | (-) 810 | 0.021519 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9955
Printed all single excitations greater than 0.199522
Printed all double excitations greater than 0.013824
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 31.7403 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5454 %
Double Excitation Contribution (+/-): 0.1494 % / 0.3051 %
||T1||/||T2|| : 14.7982
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 | 15 | | 0.985458 |
+-----------------------------------------------------------------------------+
| 1 5 6 5 | 2 5 1 1 | 15 19 | (-) 832 | 0.015560 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9856
Printed all single excitations greater than 0.199545
Printed all double excitations greater than 0.013484
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 47.0745 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2510 %
Double Excitation Contribution (+/-): 0.1956 % / 0.5534 %
||T1||/||T2|| : 11.5111
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 1 | 12 | | 0.817009 |
| 5 2 | 1 1 | 5 | | 0.503834 |
| 6 1 | 1 2 | 3 | | 0.225058 |
+-----------------------------------------------------------------------------+
| 6 1 1 1 | 1 2 2 2 | 3 7 | (-) 592 | 0.018153 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9861
Printed all single excitations greater than 0.199250
Printed all double excitations greater than 0.017309
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1368
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 15
Start vector guessed from diagonal
... selected element no. 16
Start vector guessed from diagonal
... selected element no. 6
SYMMETRY CLASS NR. 7
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8658636390 23.5613481556
2 1.2181628723 33.1478979472
3 1.7607714344 47.9130280078
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -195.763417302686520
@@ 7 2 -195.411118069483052
@@ 7 3 -194.868509507321335
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.5613 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4142 %
Double Excitation Contribution : 1.5858 %
||T1||/||T2|| : 7.8779
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 | 15 | | 0.988121 |
+-----------------------------------------------------------------------------+
| 5 5 3 5 | 2 5 1 1 | 7 19 | 1033 | -0.027282 |
| 5 5 3 5 | 4 5 1 1 | 9 19 | 1035 | -0.028095 |
| 1 5 7 5 | 1 5 1 1 | 15 19 | 1041 | -0.042933 |
| 1 5 7 5 | 3 5 1 1 | 17 19 | 1043 | -0.051735 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9912
Printed all single excitations greater than 0.198408
Printed all double excitations greater than 0.025185
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 33.1479 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5864 %
Double Excitation Contribution : 1.4136 %
||T1||/||T2|| : 8.3512
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 | 16 | | 0.987327 |
+-----------------------------------------------------------------------------+
| 7 6 1 6 | 1 1 1 1 | 1 21 | 1065 | -0.026320 |
| 7 6 1 6 | 1 1 2 1 | 3 21 | 1067 | -0.032907 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9882
Printed all single excitations greater than 0.198581
Printed all double excitations greater than 0.023779
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 47.9130 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0708 %
Double Excitation Contribution : 2.9292 %
||T1||/||T2|| : 5.7567
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 1 | 12 | | 0.802496 |
| 5 3 | 1 1 | 6 | | 0.545203 |
+-----------------------------------------------------------------------------+
| 5 5 1 7 | 1 1 1 1 | 1 14 | 326 | 0.034618 |
| 5 5 1 7 | 1 6 1 1 | 1 19 | 451 | -0.058047 |
| 5 1 3 1 | 3 3 1 2 | 8 8 | 825 | -0.037736 |
| 5 1 3 1 | 5 3 1 2 | 10 8 | 827 | -0.044261 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9743
Printed all single excitations greater than 0.197049
Printed all double excitations greater than 0.034230
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2717
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 15
Start vector guessed from diagonal
... selected element no. 16
Start vector guessed from diagonal
... selected element no. 6
SYMMETRY CLASS NR. 7
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8550210727 23.2663069161
2 1.1664364096 31.7403492984
3 1.7299542861 47.0744507461
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -195.774259869064224
@@ 7 2 -195.462844532125928
@@ 7 3 -194.899326655587714
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.2663 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5222 %
Double Excitation Contribution (+/-): 0.1349 % / 0.3428 %
||T1||/||T2|| : 14.4329
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 | 15 | | 0.994696 |
+-----------------------------------------------------------------------------+
| 6 7 1 6 | 1 2 1 1 | 1 9 | (+) 628 | 0.018701 |
| 5 5 3 5 | 4 5 1 1 | 9 19 | (-) 1035 | 0.014056 |
| 1 5 7 5 | 1 5 1 1 | 15 19 | (-) 1041 | 0.021519 |
| 1 5 7 5 | 3 5 1 1 | 17 19 | (-) 1043 | 0.023500 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9955
Printed all single excitations greater than 0.199522
Printed all double excitations greater than 0.013824
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 31.7403 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5454 %
Double Excitation Contribution (+/-): 0.1494 % / 0.3051 %
||T1||/||T2|| : 14.7982
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 | 16 | | 0.985458 |
+-----------------------------------------------------------------------------+
| 7 6 1 6 | 1 1 2 1 | 3 21 | (-) 1067 | 0.015560 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9856
Printed all single excitations greater than 0.199545
Printed all double excitations greater than 0.013484
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 47.0745 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2510 %
Double Excitation Contribution (+/-): 0.1956 % / 0.5534 %
||T1||/||T2|| : 11.5111
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 1 | 12 | | 0.817009 |
| 5 3 | 1 1 | 6 | | 0.503834 |
| 7 1 | 1 2 | 3 | | 0.225058 |
+-----------------------------------------------------------------------------+
| 5 1 3 1 | 5 3 1 2 | 10 8 | (-) 827 | 0.018153 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9861
Printed all single excitations greater than 0.199250
Printed all double excitations greater than 0.017309
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1272
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 10
Start vector guessed from diagonal
... selected element no. 8
Start vector guessed from diagonal
... selected element no.547
SYMMETRY CLASS NR. 8
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8579185820 23.3451521563
2 0.8597968732 23.3962630604
3 2.3423942251 63.7397892291
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -195.771362359714573
@@ 8 2 -195.769484068490357
@@ 8 3 -194.286886716684990
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.3452 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8711 %
Double Excitation Contribution : 1.1289 %
||T1||/||T2|| : 9.3585
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 | 10 | | 0.702661 |
| 3 6 | 1 1 | 8 | | 0.702694 |
+-----------------------------------------------------------------------------+
| 8 5 1 5 | 1 4 2 1 | 2 18 | 1186 | -0.024718 |
| 3 6 6 6 | 1 2 1 1 | 8 22 | 1236 | -0.024717 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9944
Printed all single excitations greater than 0.198868
Printed all double excitations greater than 0.021250
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.3963 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8850 %
Double Excitation Contribution : 1.1150 %
||T1||/||T2|| : 9.4174
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 | 10 | | -0.702598 |
| 3 6 | 1 1 | 8 | | 0.702620 |
+-----------------------------------------------------------------------------+
| 8 5 1 5 | 1 4 2 1 | 2 18 | 1186 | -0.024652 |
| 3 6 6 6 | 1 2 1 1 | 8 22 | 1236 | 0.024652 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9943
Printed all single excitations greater than 0.198882
Printed all double excitations greater than 0.021119
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 63.7398 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4099 %
Double Excitation Contribution : 2.5901 %
||T1||/||T2|| : 6.1325
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 | 5 | | 0.698251 |
| 7 2 | 1 1 | 3 | | -0.696412 |
+-----------------------------------------------------------------------------+
| 6 6 2 7 | 2 1 1 1 | 14 10 | 239 | 0.035567 |
| 6 6 2 7 | 1 2 1 1 | 13 11 | 263 | -0.035662 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9875
Printed all single excitations greater than 0.197393
Printed all double excitations greater than 0.032188
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2533
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 10
Start vector guessed from diagonal
... selected element no. 8
Start vector guessed from diagonal
... selected element no.547
SYMMETRY CLASS NR. 8
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8268637806 22.5001080245
2 0.8618425725 23.4519293677
3 2.3124355154 62.9245712698
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -195.802417161089068
@@ 8 2 -195.767438369276647
@@ 8 3 -194.316845426353524
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.5001 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6340 %
Double Excitation Contribution (+/-): 0.1100 % / 0.2559 %
||T1||/||T2|| : 16.4994
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 | 10 | | 0.704782 |
| 3 6 | 1 1 | 8 | | 0.704782 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.002474 |
| 5 4 1 1 | 5 1 1 1 | 5 1 | (-) 5 | -0.002474 |
| 5 4 1 1 | 2 1 1 2 | 2 2 | (-) 27 | 0.004278 |
| 5 4 1 1 | 5 1 1 2 | 5 2 | (-) 30 | -0.002536 |
| 5 4 1 1 | 1 1 2 2 | 7 2 | (-) 32 | -0.002536 |
| 6 4 2 1 | 2 1 1 1 | 14 1 | (-) 14 | -0.003700 |
| 7 4 3 1 | 2 1 1 1 | 16 1 | (-) 16 | -0.003700 |
| 1 4 5 1 | 3 1 1 1 | 19 1 | (-) 19 | 0.002504 |
| 1 4 5 1 | 5 1 1 1 | 21 1 | (-) 21 | 0.002504 |
| 3 4 7 1 | 2 1 1 1 | 25 1 | (-) 25 | 0.004278 |
| 5 3 1 2 | 5 2 1 1 | 5 4 | (-) 80 | 0.005773 |
| 5 3 1 2 | 1 2 2 1 | 7 4 | (-) 82 | 0.005773 |
| 5 3 1 2 | 4 2 2 1 | 10 4 | (+) 85 | -0.003808 |
| 5 3 1 2 | 4 2 2 1 | 10 4 | (-) 85 | -0.003654 |
| 5 3 1 2 | 6 2 2 1 | 12 4 | (+) 87 | -0.003808 |
| 5 3 1 2 | 6 2 2 1 | 12 4 | (-) 87 | -0.003654 |
| 1 3 5 2 | 3 1 1 1 | 19 3 | (-) 69 | -0.002634 |
| 1 3 5 2 | 5 1 1 1 | 21 3 | (-) 71 | -0.002634 |
| 5 2 1 3 | 4 2 2 1 | 10 6 | (-) 135 | -0.007804 |
| 5 2 1 3 | 6 2 2 1 | 12 6 | (-) 137 | -0.006224 |
| 7 2 3 3 | 1 2 1 1 | 15 6 | (+) 140 | 0.003940 |
| 7 2 3 3 | 1 2 1 1 | 15 6 | (-) 140 | 0.003775 |
| 1 2 5 3 | 1 2 1 1 | 17 6 | (-) 142 | 0.004470 |
| 5 8 1 5 | 1 1 2 1 | 7 7 | (+) 157 | -0.005254 |
| 5 8 1 5 | 1 1 2 1 | 7 7 | (-) 157 | -0.006224 |
| 5 8 1 5 | 3 1 2 1 | 9 7 | (-) 159 | -0.007804 |
| 5 8 1 5 | 6 1 2 1 | 12 7 | (-) 162 | 0.004470 |
| 6 8 2 5 | 2 1 1 1 | 14 7 | (-) 164 | 0.003775 |
| 7 7 3 6 | 1 1 1 1 | 15 8 | (-) 190 | 0.006169 |
| 1 7 5 6 | 1 1 1 1 | 17 8 | (-) 192 | 0.006169 |
| 1 7 5 6 | 4 1 1 1 | 20 8 | (+) 195 | -0.003340 |
| 1 7 5 6 | 4 1 1 1 | 20 8 | (-) 195 | -0.003254 |
| 2 7 6 6 | 1 1 1 1 | 22 8 | (+) 197 | -0.003340 |
| 2 7 6 6 | 1 1 1 1 | 22 8 | (-) 197 | -0.003254 |
| 5 6 1 7 | 3 1 2 1 | 9 10 | (-) 234 | -0.003882 |
| 5 6 1 7 | 5 1 2 1 | 11 10 | (-) 236 | -0.003051 |
| 5 6 1 7 | 2 2 1 1 | 2 11 | (+) 252 | -0.004688 |
| 5 6 1 7 | 2 2 1 1 | 2 11 | (-) 252 | -0.004843 |
| 5 6 1 7 | 6 2 1 1 | 6 11 | (-) 256 | -0.003051 |
| 5 6 1 7 | 2 2 2 1 | 8 11 | (-) 258 | -0.003882 |
| 6 6 2 7 | 2 1 1 1 | 14 10 | (-) 239 | 0.002664 |
| 6 6 2 7 | 1 2 1 1 | 13 11 | (-) 263 | 0.002664 |
| 7 6 3 7 | 2 1 1 1 | 16 10 | (+) 241 | 0.010137 |
| 1 6 5 7 | 4 1 1 1 | 20 10 | (-) 245 | 0.007059 |
| 1 6 5 7 | 1 2 1 1 | 17 11 | (+) 267 | 0.005691 |
| 1 6 5 7 | 1 2 1 1 | 17 11 | (-) 267 | 0.005867 |
| 1 6 5 7 | 3 2 1 1 | 19 11 | (+) 269 | 0.005423 |
| 1 6 5 7 | 3 2 1 1 | 19 11 | (-) 269 | 0.007059 |
| 2 6 6 7 | 1 1 1 1 | 22 10 | (+) 247 | 0.005691 |
| 2 6 6 7 | 1 1 1 1 | 22 10 | (-) 247 | 0.005867 |
| 2 6 6 7 | 1 2 1 1 | 22 11 | (-) 272 | -0.004843 |
| 3 6 7 7 | 2 1 1 1 | 25 10 | (-) 250 | -0.004123 |
| 3 6 7 7 | 1 2 1 1 | 24 11 | (-) 274 | -0.004123 |
| 6 1 1 3 | 1 1 1 1 | 1 6 | (+) 371 | 0.002596 |
| 6 1 1 3 | 1 1 2 1 | 3 6 | (+) 373 | -0.006345 |
| 6 1 1 3 | 1 2 1 1 | 1 7 | (+) 390 | -0.002815 |
| 6 7 1 5 | 2 2 2 1 | 4 12 | (-) 488 | -0.004513 |
| 5 7 2 5 | 1 2 1 1 | 5 12 | (-) 489 | -0.004438 |
| 5 7 2 5 | 3 2 1 1 | 7 12 | (+) 491 | -0.005504 |
| 5 7 2 5 | 4 2 1 1 | 8 12 | (+) 492 | 0.003089 |
| 5 7 2 5 | 4 2 1 1 | 8 12 | (-) 492 | -0.004396 |
| 2 7 5 5 | 2 2 1 1 | 13 12 | (+) 497 | 0.003049 |
| 2 7 5 5 | 2 2 1 1 | 13 12 | (-) 497 | -0.004667 |
| 1 7 6 5 | 1 2 1 1 | 14 12 | (-) 498 | 0.003096 |
| 1 7 6 5 | 2 2 1 1 | 15 12 | (+) 499 | -0.005525 |
| 1 7 6 5 | 2 2 1 1 | 15 12 | (-) 499 | 0.003471 |
| 1 7 6 5 | 4 2 1 1 | 17 12 | (-) 501 | -0.003893 |
| 6 8 1 6 | 1 1 2 1 | 3 13 | (-) 506 | 0.003299 |
| 6 5 1 7 | 2 2 2 1 | 4 15 | (-) 545 | -0.002469 |
| 6 5 1 7 | 1 3 2 1 | 3 16 | (-) 563 | -0.002501 |
| 6 5 1 7 | 1 6 2 1 | 3 19 | (-) 620 | 0.003010 |
| 5 5 2 7 | 1 2 1 1 | 5 15 | (-) 546 | -0.003560 |
| 5 5 2 7 | 2 2 1 1 | 6 15 | (-) 547 | 0.002843 |
| 5 5 2 7 | 4 2 1 1 | 8 15 | (-) 549 | -0.003620 |
| 5 5 2 7 | 3 3 1 1 | 7 16 | (+) 567 | -0.003026 |
| 5 5 2 7 | 3 6 1 1 | 7 19 | (+) 624 | -0.002924 |
| 2 5 5 7 | 2 2 1 1 | 13 15 | (-) 554 | -0.002595 |
| 1 5 6 7 | 2 2 1 1 | 15 15 | (-) 556 | 0.003038 |
| 1 5 6 7 | 4 2 1 1 | 17 15 | (+) 558 | 0.005185 |
| 1 5 6 7 | 4 2 1 1 | 17 15 | (-) 558 | -0.003573 |
| 7 1 1 2 | 1 3 1 1 | 1 7 | (+) 751 | 0.002596 |
| 7 1 1 2 | 1 3 2 1 | 3 7 | (+) 753 | -0.006345 |
| 7 1 1 2 | 1 4 1 1 | 1 8 | (+) 770 | -0.002815 |
| 7 6 1 5 | 2 2 2 1 | 4 12 | (-) 849 | -0.004513 |
| 5 6 3 5 | 1 2 1 1 | 6 12 | (+) 851 | -0.005504 |
| 5 6 3 5 | 2 2 1 1 | 7 12 | (+) 852 | -0.003089 |
| 5 6 3 5 | 2 2 1 1 | 7 12 | (-) 852 | 0.004396 |
| 5 6 3 5 | 5 2 1 1 | 10 12 | (-) 855 | -0.004438 |
| 3 6 5 5 | 2 2 1 1 | 13 12 | (-) 858 | 0.003096 |
| 4 6 6 5 | 1 2 1 1 | 14 12 | (+) 859 | -0.005525 |
| 4 6 6 5 | 1 2 1 1 | 14 12 | (-) 859 | 0.003471 |
| 1 6 7 5 | 2 2 1 1 | 16 12 | (-) 861 | 0.003893 |
| 1 6 7 5 | 5 2 1 1 | 19 12 | (+) 864 | 0.003049 |
| 1 6 7 5 | 5 2 1 1 | 19 12 | (-) 864 | -0.004667 |
| 7 5 1 6 | 1 1 2 1 | 3 13 | (-) 867 | 0.003299 |
| 7 5 1 6 | 1 2 2 1 | 3 14 | (-) 886 | 0.003010 |
| 7 5 1 6 | 2 4 2 1 | 4 16 | (-) 925 | -0.002469 |
| 7 5 1 6 | 1 5 2 1 | 3 17 | (-) 943 | 0.002501 |
| 8 5 2 6 | 1 4 1 1 | 5 16 | (-) 926 | 0.002843 |
| 5 5 3 6 | 1 2 1 1 | 6 14 | (+) 889 | -0.002924 |
| 5 5 3 6 | 2 4 1 1 | 7 16 | (-) 928 | 0.003620 |
| 5 5 3 6 | 5 4 1 1 | 10 16 | (-) 931 | -0.003560 |
| 5 5 3 6 | 1 5 1 1 | 6 17 | (+) 946 | 0.003026 |
| 4 5 6 6 | 1 4 1 1 | 14 16 | (-) 935 | 0.003038 |
| 1 5 7 6 | 2 4 1 1 | 16 16 | (-) 937 | 0.003573 |
| 1 5 7 6 | 5 4 1 1 | 19 16 | (-) 940 | -0.002595 |
| 3 1 6 1 | 1 5 1 2 | 8 10 | (+) 1104 | 0.005254 |
| 3 2 6 2 | 2 1 1 1 | 9 11 | (+) 1116 | -0.003940 |
| 8 5 1 5 | 1 1 1 1 | 1 15 | (+) 1152 | -0.003118 |
| 8 5 1 5 | 1 4 2 1 | 2 18 | (-) 1186 | 0.011822 |
| 7 5 2 5 | 1 1 1 1 | 3 15 | (+) 1154 | -0.003118 |
| 7 5 2 5 | 1 3 1 1 | 3 17 | (-) 1176 | 0.006171 |
| 7 5 2 5 | 2 3 1 1 | 4 17 | (+) 1177 | -0.005423 |
| 7 5 2 5 | 2 4 1 1 | 4 18 | (+) 1188 | -0.010137 |
| 7 5 2 5 | 2 4 1 1 | 4 18 | (-) 1188 | 0.010003 |
| 6 5 3 5 | 2 2 1 1 | 6 16 | (-) 1168 | 0.002548 |
| 6 5 3 5 | 1 3 1 1 | 5 17 | (-) 1178 | 0.006059 |
| 6 5 3 5 | 2 6 1 1 | 6 20 | (+) 1212 | 0.004688 |
| 4 5 5 5 | 1 3 1 1 | 7 17 | (-) 1180 | 0.005259 |
| 3 5 6 5 | 2 2 1 1 | 9 16 | (+) 1171 | -0.002967 |
| 3 5 6 5 | 1 3 1 1 | 8 17 | (-) 1181 | -0.003549 |
| 2 5 7 5 | 1 2 1 1 | 10 16 | (+) 1172 | 0.002610 |
| 2 5 7 5 | 1 2 1 1 | 10 16 | (-) 1172 | -0.006933 |
| 2 5 7 5 | 1 3 1 1 | 10 17 | (-) 1183 | 0.002847 |
| 2 5 7 5 | 1 6 1 1 | 10 20 | (-) 1216 | -0.002548 |
| 8 6 1 6 | 1 1 2 1 | 2 21 | (+) 1219 | -0.002967 |
| 8 6 1 6 | 1 2 1 1 | 1 22 | (-) 1229 | -0.003549 |
| 7 6 2 6 | 1 1 1 1 | 3 21 | (+) 1220 | 0.002610 |
| 7 6 2 6 | 1 1 1 1 | 3 21 | (-) 1220 | -0.006933 |
| 7 6 2 6 | 1 2 1 1 | 3 22 | (-) 1231 | -0.002847 |
| 6 6 3 6 | 2 2 1 1 | 6 22 | (-) 1234 | 0.010003 |
| 4 6 5 6 | 1 1 1 1 | 7 21 | (-) 1224 | 0.006059 |
| 3 6 6 6 | 2 1 1 1 | 9 21 | (-) 1226 | 0.006171 |
| 3 6 6 6 | 1 2 1 1 | 8 22 | (-) 1236 | 0.011822 |
| 2 6 7 6 | 2 1 1 1 | 11 21 | (-) 1228 | 0.005259 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9982
Printed all single excitations greater than 0.199634
Printed all double excitations greater than 0.002420
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.4519 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6086 %
Double Excitation Contribution (+/-): 0.1185 % / 0.2729 %
||T1||/||T2|| : 15.9520
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 | 10 | | -0.705181 |
| 3 6 | 1 1 | 8 | | 0.705181 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.002513 |
| 5 4 1 1 | 5 1 1 1 | 5 1 | (-) 5 | 0.002513 |
| 5 4 1 1 | 2 1 1 2 | 2 2 | (-) 27 | -0.004340 |
| 5 4 1 1 | 5 1 1 2 | 5 2 | (-) 30 | -0.002624 |
| 5 4 1 1 | 1 1 2 2 | 7 2 | (-) 32 | 0.002624 |
| 6 4 2 1 | 2 1 1 1 | 14 1 | (-) 14 | -0.003761 |
| 7 4 3 1 | 2 1 1 1 | 16 1 | (-) 16 | 0.003761 |
| 1 4 5 1 | 3 1 1 1 | 19 1 | (-) 19 | 0.002583 |
| 1 4 5 1 | 5 1 1 1 | 21 1 | (-) 21 | -0.002583 |
| 3 4 7 1 | 2 1 1 1 | 25 1 | (-) 25 | 0.004340 |
| 5 3 1 2 | 5 2 1 1 | 5 4 | (-) 80 | 0.005870 |
| 5 3 1 2 | 1 2 2 1 | 7 4 | (-) 82 | -0.005870 |
| 5 3 1 2 | 4 2 2 1 | 10 4 | (+) 85 | -0.003955 |
| 5 3 1 2 | 4 2 2 1 | 10 4 | (-) 85 | -0.003786 |
| 5 3 1 2 | 6 2 2 1 | 12 4 | (+) 87 | 0.003955 |
| 5 3 1 2 | 6 2 2 1 | 12 4 | (-) 87 | 0.003786 |
| 1 3 5 2 | 3 1 1 1 | 19 3 | (-) 69 | -0.002669 |
| 1 3 5 2 | 5 1 1 1 | 21 3 | (-) 71 | 0.002669 |
| 5 2 1 3 | 4 2 2 1 | 10 6 | (-) 135 | -0.007977 |
| 5 2 1 3 | 6 2 2 1 | 12 6 | (-) 137 | 0.006339 |
| 7 2 3 3 | 1 2 1 1 | 15 6 | (+) 140 | 0.003980 |
| 7 2 3 3 | 1 2 1 1 | 15 6 | (-) 140 | 0.003863 |
| 1 2 5 3 | 1 2 1 1 | 17 6 | (-) 142 | -0.004625 |
| 5 8 1 5 | 1 1 2 1 | 7 7 | (+) 157 | -0.005410 |
| 5 8 1 5 | 1 1 2 1 | 7 7 | (-) 157 | -0.006339 |
| 5 8 1 5 | 3 1 2 1 | 9 7 | (-) 159 | 0.007977 |
| 5 8 1 5 | 6 1 2 1 | 12 7 | (-) 162 | 0.004625 |
| 6 8 2 5 | 2 1 1 1 | 14 7 | (-) 164 | -0.003863 |
| 7 7 3 6 | 1 1 1 1 | 15 8 | (-) 190 | 0.006268 |
| 1 7 5 6 | 1 1 1 1 | 17 8 | (-) 192 | -0.006268 |
| 1 7 5 6 | 4 1 1 1 | 20 8 | (+) 195 | -0.003465 |
| 1 7 5 6 | 4 1 1 1 | 20 8 | (-) 195 | -0.003400 |
| 2 7 6 6 | 1 1 1 1 | 22 8 | (+) 197 | 0.003465 |
| 2 7 6 6 | 1 1 1 1 | 22 8 | (-) 197 | 0.003400 |
| 5 6 1 7 | 1 1 2 1 | 7 10 | (-) 232 | 0.002563 |
| 5 6 1 7 | 3 1 2 1 | 9 10 | (-) 234 | -0.004837 |
| 5 6 1 7 | 5 1 2 1 | 11 10 | (-) 236 | 0.003880 |
| 5 6 1 7 | 2 2 1 1 | 2 11 | (+) 252 | 0.005357 |
| 5 6 1 7 | 2 2 1 1 | 2 11 | (-) 252 | 0.005099 |
| 5 6 1 7 | 4 2 1 1 | 4 11 | (-) 254 | -0.002563 |
| 5 6 1 7 | 6 2 1 1 | 6 11 | (-) 256 | -0.003880 |
| 5 6 1 7 | 2 2 2 1 | 8 11 | (-) 258 | 0.004837 |
| 5 6 1 7 | 4 2 2 1 | 10 11 | (-) 260 | -0.002865 |
| 6 6 2 7 | 1 1 1 1 | 13 10 | (-) 238 | 0.002865 |
| 7 6 3 7 | 2 1 1 1 | 16 10 | (+) 241 | -0.010425 |
| 1 6 5 7 | 4 1 1 1 | 20 10 | (-) 245 | 0.007169 |
| 1 6 5 7 | 1 2 1 1 | 17 11 | (+) 267 | 0.006009 |
| 1 6 5 7 | 1 2 1 1 | 17 11 | (-) 267 | 0.006164 |
| 1 6 5 7 | 3 2 1 1 | 19 11 | (+) 269 | -0.005520 |
| 1 6 5 7 | 3 2 1 1 | 19 11 | (-) 269 | -0.007169 |
| 2 6 6 7 | 1 1 1 1 | 22 10 | (+) 247 | -0.006009 |
| 2 6 6 7 | 1 1 1 1 | 22 10 | (-) 247 | -0.006164 |
| 2 6 6 7 | 1 2 1 1 | 22 11 | (-) 272 | -0.005099 |
| 3 6 7 7 | 2 1 1 1 | 25 10 | (-) 250 | -0.004280 |
| 3 6 7 7 | 1 2 1 1 | 24 11 | (-) 274 | 0.004280 |
| 6 1 1 3 | 1 1 1 1 | 1 6 | (+) 371 | 0.002639 |
| 6 1 1 3 | 1 1 2 1 | 3 6 | (+) 373 | -0.006453 |
| 6 1 1 3 | 1 2 1 1 | 1 7 | (+) 390 | -0.002854 |
| 6 7 1 5 | 2 2 2 1 | 4 12 | (-) 488 | 0.004542 |
| 5 7 2 5 | 1 2 1 1 | 5 12 | (-) 489 | 0.004432 |
| 5 7 2 5 | 3 2 1 1 | 7 12 | (+) 491 | 0.005603 |
| 5 7 2 5 | 4 2 1 1 | 8 12 | (+) 492 | -0.003114 |
| 5 7 2 5 | 4 2 1 1 | 8 12 | (-) 492 | 0.004432 |
| 2 7 5 5 | 2 2 1 1 | 13 12 | (-) 497 | 0.003918 |
| 1 7 6 5 | 1 2 1 1 | 14 12 | (-) 498 | -0.003141 |
| 1 7 6 5 | 2 2 1 1 | 15 12 | (+) 499 | 0.005574 |
| 1 7 6 5 | 2 2 1 1 | 15 12 | (-) 499 | -0.003502 |
| 1 7 6 5 | 4 2 1 1 | 17 12 | (-) 501 | 0.003918 |
| 6 8 1 6 | 1 1 2 1 | 3 13 | (-) 506 | 0.003322 |
| 6 5 1 7 | 1 3 2 1 | 3 16 | (-) 563 | -0.002521 |
| 6 5 1 7 | 1 6 2 1 | 3 19 | (-) 620 | 0.002521 |
| 5 5 2 7 | 1 2 1 1 | 5 15 | (-) 546 | -0.003589 |
| 5 5 2 7 | 2 2 1 1 | 6 15 | (-) 547 | 0.002848 |
| 5 5 2 7 | 4 2 1 1 | 8 15 | (-) 549 | -0.003589 |
| 5 5 2 7 | 3 3 1 1 | 7 16 | (+) 567 | -0.002958 |
| 5 5 2 7 | 3 6 1 1 | 7 19 | (+) 624 | 0.002958 |
| 2 5 5 7 | 2 2 1 1 | 13 15 | (-) 554 | -0.002609 |
| 1 5 6 7 | 1 1 1 1 | 14 14 | (-) 536 | 0.002659 |
| 1 5 6 7 | 2 1 1 1 | 15 14 | (+) 537 | -0.003598 |
| 1 5 6 7 | 1 2 1 1 | 14 15 | (+) 555 | -0.003057 |
| 1 5 6 7 | 2 2 1 1 | 15 15 | (+) 556 | -0.006136 |
| 1 5 6 7 | 2 2 1 1 | 15 15 | (-) 556 | 0.004664 |
| 1 5 6 7 | 4 2 1 1 | 17 15 | (-) 558 | -0.002609 |
| 7 1 1 2 | 1 3 1 1 | 1 7 | (+) 751 | -0.002639 |
| 7 1 1 2 | 1 3 2 1 | 3 7 | (+) 753 | 0.006453 |
| 7 1 1 2 | 1 4 1 1 | 1 8 | (+) 770 | 0.002854 |
| 7 6 1 5 | 1 2 2 1 | 3 12 | (+) 848 | 0.003169 |
| 7 6 1 5 | 2 2 2 1 | 4 12 | (-) 849 | -0.004542 |
| 5 6 3 5 | 1 2 1 1 | 6 12 | (+) 851 | -0.005603 |
| 5 6 3 5 | 2 2 1 1 | 7 12 | (+) 852 | -0.003114 |
| 5 6 3 5 | 2 2 1 1 | 7 12 | (-) 852 | 0.004432 |
| 5 6 3 5 | 5 2 1 1 | 10 12 | (-) 855 | -0.004432 |
| 3 6 5 5 | 2 2 1 1 | 13 12 | (-) 858 | 0.003141 |
| 4 6 6 5 | 1 2 1 1 | 14 12 | (+) 859 | -0.005574 |
| 4 6 6 5 | 1 2 1 1 | 14 12 | (-) 859 | 0.003502 |
| 1 6 7 5 | 2 2 1 1 | 16 12 | (-) 861 | 0.003918 |
| 1 6 7 5 | 5 2 1 1 | 19 12 | (-) 864 | -0.003918 |
| 7 5 1 6 | 1 1 2 1 | 3 13 | (-) 867 | -0.003322 |
| 7 5 1 6 | 1 2 2 1 | 3 14 | (-) 886 | -0.002521 |
| 7 5 1 6 | 1 5 2 1 | 3 17 | (-) 943 | -0.002521 |
| 8 5 2 6 | 1 4 1 1 | 5 16 | (-) 926 | -0.002848 |
| 5 5 3 6 | 1 2 1 1 | 6 14 | (+) 889 | -0.002958 |
| 5 5 3 6 | 2 4 1 1 | 7 16 | (-) 928 | -0.003589 |
| 5 5 3 6 | 5 4 1 1 | 10 16 | (-) 931 | 0.003589 |
| 5 5 3 6 | 1 5 1 1 | 6 17 | (+) 946 | -0.002958 |
| 3 5 5 6 | 2 3 1 1 | 13 15 | (-) 915 | -0.002659 |
| 4 5 6 6 | 1 4 1 1 | 14 16 | (-) 935 | -0.004664 |
| 1 5 7 6 | 2 4 1 1 | 16 16 | (-) 937 | -0.002609 |
| 1 5 7 6 | 5 4 1 1 | 19 16 | (-) 940 | 0.002609 |
| 3 1 6 1 | 1 5 1 2 | 8 10 | (+) 1104 | -0.005410 |
| 3 2 6 2 | 2 1 1 1 | 9 11 | (+) 1116 | 0.003980 |
| 8 5 1 5 | 1 1 1 1 | 1 15 | (+) 1152 | 0.003114 |
| 8 5 1 5 | 1 4 2 1 | 2 18 | (-) 1186 | 0.012062 |
| 7 5 2 5 | 1 1 1 1 | 3 15 | (+) 1154 | -0.003114 |
| 7 5 2 5 | 1 3 1 1 | 3 17 | (-) 1176 | 0.007096 |
| 7 5 2 5 | 2 3 1 1 | 4 17 | (+) 1177 | -0.005520 |
| 7 5 2 5 | 2 4 1 1 | 4 18 | (+) 1188 | -0.010425 |
| 7 5 2 5 | 2 4 1 1 | 4 18 | (-) 1188 | 0.010535 |
| 6 5 3 5 | 2 2 1 1 | 6 16 | (-) 1168 | 0.002563 |
| 6 5 3 5 | 1 3 1 1 | 5 17 | (-) 1178 | 0.006139 |
| 6 5 3 5 | 2 6 1 1 | 6 20 | (+) 1212 | 0.005357 |
| 4 5 5 5 | 1 3 1 1 | 7 17 | (-) 1180 | 0.005331 |
| 3 5 6 5 | 2 2 1 1 | 9 16 | (+) 1171 | -0.003006 |
| 3 5 6 5 | 1 3 1 1 | 8 17 | (-) 1181 | -0.003581 |
| 2 5 7 5 | 1 2 1 1 | 10 16 | (+) 1172 | 0.002640 |
| 2 5 7 5 | 1 2 1 1 | 10 16 | (-) 1172 | -0.007012 |
| 2 5 7 5 | 1 3 1 1 | 10 17 | (-) 1183 | 0.002865 |
| 2 5 7 5 | 1 6 1 1 | 10 20 | (-) 1216 | 0.002563 |
| 8 6 1 6 | 1 1 2 1 | 2 21 | (+) 1219 | 0.003006 |
| 8 6 1 6 | 1 2 1 1 | 1 22 | (-) 1229 | 0.003581 |
| 7 6 2 6 | 1 1 1 1 | 3 21 | (+) 1220 | -0.002640 |
| 7 6 2 6 | 1 1 1 1 | 3 21 | (-) 1220 | 0.007012 |
| 7 6 2 6 | 1 2 1 1 | 3 22 | (-) 1231 | 0.002865 |
| 6 6 3 6 | 2 2 1 1 | 6 22 | (-) 1234 | -0.010535 |
| 4 6 5 6 | 1 1 1 1 | 7 21 | (-) 1224 | -0.006139 |
| 3 6 6 6 | 2 1 1 1 | 9 21 | (-) 1226 | -0.007096 |
| 3 6 6 6 | 1 2 1 1 | 8 22 | (-) 1236 | -0.012062 |
| 2 6 7 6 | 2 1 1 1 | 11 21 | (-) 1228 | -0.005331 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9989
Printed all single excitations greater than 0.199608
Printed all double excitations greater than 0.002503
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 62.9246 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1498 %
Double Excitation Contribution (+/-): 0.2345 % / 0.6157 %
||T1||/||T2|| : 10.7993
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 | 5 | | -0.702810 |
| 7 2 | 1 1 | 3 | | -0.702810 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 2 1 2 1 | 8 1 | (-) 8 | 0.004360 |
| 5 4 1 1 | 4 1 2 1 | 10 1 | (-) 10 | 0.004360 |
| 5 4 1 1 | 5 1 1 2 | 5 2 | (-) 30 | -0.006309 |
| 5 4 1 1 | 1 1 2 2 | 7 2 | (-) 32 | -0.006309 |
| 1 4 5 1 | 3 1 1 1 | 19 1 | (-) 19 | 0.005744 |
| 1 4 5 1 | 5 1 1 1 | 21 1 | (-) 21 | 0.005744 |
| 5 3 1 2 | 1 2 1 1 | 1 4 | (-) 76 | 0.006645 |
| 5 3 1 2 | 5 2 1 1 | 5 4 | (-) 80 | 0.005286 |
| 5 3 1 2 | 1 2 2 1 | 7 4 | (-) 82 | 0.005286 |
| 5 3 1 2 | 4 2 2 1 | 10 4 | (+) 85 | -0.011934 |
| 5 3 1 2 | 4 2 2 1 | 10 4 | (-) 85 | -0.010527 |
| 5 3 1 2 | 6 2 2 1 | 12 4 | (+) 87 | -0.011934 |
| 5 3 1 2 | 6 2 2 1 | 12 4 | (-) 87 | -0.010527 |
| 3 3 7 2 | 1 1 1 1 | 24 3 | (-) 74 | 0.006645 |
| 5 2 1 3 | 4 2 2 1 | 10 6 | (-) 135 | -0.006588 |
| 5 2 1 3 | 6 2 2 1 | 12 6 | (-) 137 | -0.007253 |
| 7 2 3 3 | 1 2 1 1 | 15 6 | (-) 140 | 0.014158 |
| 1 2 5 3 | 1 2 1 1 | 17 6 | (-) 142 | 0.011217 |
| 5 8 1 5 | 1 1 2 1 | 7 7 | (+) 157 | -0.013043 |
| 5 8 1 5 | 1 1 2 1 | 7 7 | (-) 157 | -0.007253 |
| 5 8 1 5 | 3 1 2 1 | 9 7 | (-) 159 | -0.006588 |
| 5 8 1 5 | 6 1 2 1 | 12 7 | (-) 162 | 0.011217 |
| 6 8 2 5 | 2 1 1 1 | 14 7 | (-) 164 | 0.014158 |
| 7 7 3 6 | 1 1 1 1 | 15 8 | (-) 190 | 0.005078 |
| 1 7 5 6 | 1 1 1 1 | 17 8 | (-) 192 | 0.005078 |
| 1 7 5 6 | 4 1 1 1 | 20 8 | (+) 195 | -0.010535 |
| 1 7 5 6 | 4 1 1 1 | 20 8 | (-) 195 | -0.012772 |
| 2 7 6 6 | 1 1 1 1 | 22 8 | (+) 197 | -0.010535 |
| 2 7 6 6 | 1 1 1 1 | 22 8 | (-) 197 | -0.012772 |
| 5 6 1 7 | 2 2 1 1 | 2 11 | (+) 252 | -0.009479 |
| 5 6 1 7 | 2 2 1 1 | 2 11 | (-) 252 | -0.010338 |
| 5 6 1 7 | 5 2 2 1 | 11 11 | (-) 261 | 0.014303 |
| 6 6 2 7 | 2 1 1 1 | 14 10 | (-) 239 | 0.017431 |
| 6 6 2 7 | 1 2 1 1 | 13 11 | (-) 263 | 0.017431 |
| 7 6 3 7 | 2 1 1 1 | 16 10 | (+) 241 | 0.013714 |
| 7 6 3 7 | 2 1 1 1 | 16 10 | (-) 241 | 0.014303 |
| 1 6 5 7 | 4 1 1 1 | 20 10 | (-) 245 | 0.005947 |
| 1 6 5 7 | 1 2 1 1 | 17 11 | (+) 267 | 0.005244 |
| 1 6 5 7 | 1 2 1 1 | 17 11 | (-) 267 | 0.006650 |
| 1 6 5 7 | 3 2 1 1 | 19 11 | (+) 269 | 0.005667 |
| 1 6 5 7 | 3 2 1 1 | 19 11 | (-) 269 | 0.005947 |
| 2 6 6 7 | 1 1 1 1 | 22 10 | (+) 247 | 0.005244 |
| 2 6 6 7 | 1 1 1 1 | 22 10 | (-) 247 | 0.006650 |
| 2 6 6 7 | 1 2 1 1 | 22 11 | (-) 272 | -0.010338 |
| 3 6 7 7 | 2 1 1 1 | 25 10 | (-) 250 | -0.012224 |
| 3 6 7 7 | 1 2 1 1 | 24 11 | (-) 274 | -0.012224 |
| 6 3 1 1 | 2 1 1 1 | 2 1 | (-) 277 | -0.003745 |
| 5 3 2 1 | 1 1 1 1 | 5 1 | (-) 280 | 0.006130 |
| 5 3 2 1 | 4 1 1 1 | 8 1 | (-) 283 | 0.005008 |
| 2 3 5 1 | 2 1 1 1 | 13 1 | (-) 288 | 0.003929 |
| 1 3 6 1 | 2 1 1 1 | 15 1 | (-) 290 | -0.004027 |
| 1 3 6 1 | 4 1 1 1 | 17 1 | (-) 292 | 0.003975 |
| 8 4 3 2 | 1 1 1 1 | 11 5 | (+) 362 | -0.004858 |
| 6 1 1 3 | 1 1 2 1 | 3 6 | (+) 373 | -0.006054 |
| 5 1 2 3 | 4 2 1 1 | 8 7 | (-) 397 | 0.003842 |
| 5 7 2 5 | 3 2 1 1 | 7 12 | (+) 491 | -0.005580 |
| 8 5 3 7 | 1 3 1 1 | 11 16 | (-) 571 | 0.003796 |
| 7 2 1 1 | 2 1 1 1 | 2 1 | (-) 638 | -0.003745 |
| 5 2 3 1 | 2 1 1 1 | 7 1 | (-) 643 | -0.005008 |
| 5 2 3 1 | 5 1 1 1 | 10 1 | (-) 646 | 0.006130 |
| 4 2 6 1 | 1 1 1 1 | 14 1 | (-) 650 | -0.004027 |
| 1 2 7 1 | 2 1 1 1 | 16 1 | (-) 652 | -0.003975 |
| 1 2 7 1 | 5 1 1 1 | 19 1 | (-) 655 | 0.003929 |
| 7 1 1 2 | 1 3 2 1 | 3 7 | (+) 753 | -0.006054 |
| 5 1 3 2 | 6 2 1 1 | 11 6 | (+) 742 | -0.004858 |
| 5 1 3 2 | 2 4 1 1 | 7 8 | (+) 776 | 0.004059 |
| 5 1 3 2 | 2 4 1 1 | 7 8 | (-) 776 | -0.003842 |
| 5 6 3 5 | 1 2 1 1 | 6 12 | (+) 851 | -0.005580 |
| 5 5 3 6 | 6 5 1 1 | 11 17 | (-) 951 | -0.003796 |
| 7 1 2 1 | 2 1 1 2 | 4 6 | (-) 1056 | -0.010060 |
| 7 1 2 1 | 1 2 1 2 | 3 7 | (-) 1066 | -0.014125 |
| 7 1 2 1 | 1 5 1 2 | 3 10 | (+) 1099 | 0.004811 |
| 7 1 2 1 | 1 5 1 2 | 3 10 | (-) 1099 | -0.007310 |
| 7 1 2 1 | 2 5 1 2 | 4 10 | (-) 1100 | 0.003894 |
| 6 1 3 1 | 2 1 1 2 | 6 6 | (-) 1058 | -0.008106 |
| 6 1 3 1 | 1 2 1 2 | 5 7 | (-) 1068 | -0.010618 |
| 6 1 3 1 | 2 2 1 2 | 6 7 | (+) 1069 | 0.004001 |
| 3 1 6 1 | 1 1 1 2 | 8 6 | (-) 1060 | -0.007448 |
| 3 1 6 1 | 1 5 1 2 | 8 10 | (+) 1104 | 0.013043 |
| 3 1 6 1 | 1 5 1 2 | 8 10 | (-) 1104 | -0.008106 |
| 2 1 7 1 | 1 5 1 1 | 10 5 | (+) 1051 | 0.004811 |
| 2 1 7 1 | 1 5 1 1 | 10 5 | (-) 1051 | -0.007310 |
| 2 1 7 1 | 2 5 1 1 | 11 5 | (-) 1052 | 0.003894 |
| 2 1 7 1 | 1 1 1 2 | 10 6 | (-) 1062 | 0.003986 |
| 2 1 7 1 | 1 5 1 2 | 10 10 | (-) 1106 | -0.010060 |
| 8 2 1 2 | 1 1 1 1 | 1 11 | (-) 1108 | -0.007448 |
| 7 2 2 2 | 1 1 1 1 | 3 11 | (-) 1110 | 0.003986 |
| 4 2 5 2 | 1 1 1 1 | 7 11 | (-) 1114 | -0.010618 |
| 3 2 6 2 | 1 1 1 1 | 8 11 | (+) 1115 | 0.004001 |
| 3 2 6 2 | 2 1 1 1 | 9 11 | (-) 1116 | -0.014125 |
| 7 5 2 5 | 2 3 1 1 | 4 17 | (+) 1177 | -0.005667 |
| 7 5 2 5 | 2 4 1 1 | 4 18 | (+) 1188 | -0.013714 |
| 6 5 3 5 | 2 6 1 1 | 6 20 | (+) 1212 | 0.009479 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9973
Printed all single excitations greater than 0.199148
Printed all double excitations greater than 0.003688
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 24
Number of t2 amplitudes : 1517
Total number of amplitudes in ccsd : 1541
Iter. 1: Coupled cluster RSTAR energy : -196.6292809417362832
Iter. 1: Coupled cluster CCSD energy : -196.6327172852649596
Iter. 2: Coupled cluster CCSD energy : -196.6357120045030058
Iter. 3: Coupled cluster CCSD energy : -196.6357251624338289
Iter. 4: Coupled cluster CCSD energy : -196.6357361594402278
Iter. 5: Coupled cluster CCSD energy : -196.6357349600077100
Iter. 6: Coupled cluster CCSD energy : -196.6357341009757533
Iter. 7: Coupled cluster CCSD energy : -196.6357340901876398
Iter. 8: Coupled cluster CCSD energy : -196.6357340751954439
Iter. 9: Coupled cluster CCSD energy : -196.6357340741851658
CCSD energy converged to within 0.10D-07 is -196.635734074185
Final 2-norm of the CC vector function: 6.13166500D-08
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -196.3025121386
Total RSTAR energy: -196.6292809417
Total CCSD energy: -196.6357340742
+--------------------------------------------+
! 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: 1541
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 1.2828897056 34.9092046769
2 1.4405279487 39.1987594768
3 1.6167709819 43.9945763670
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -195.352844368628070
@@ 1 2 -195.195206125500988
@@ 1 3 -195.018963092320888
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 34.9092 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8429 %
Double Excitation Contribution : 1.1571 %
||T1||/||T2|| : 9.2425
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 | 21 | | -0.701166 |
| 7 7 | 1 1 | 23 | | 0.701166 |
+-----------------------------------------------------------------------------+
| 6 6 6 6 | 1 1 1 1 | 21 21 | 231 | 0.023909 |
| 7 7 7 7 | 1 1 1 1 | 23 23 | 276 | -0.023909 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9922
Printed all single excitations greater than 0.198840
Printed all double excitations greater than 0.021514
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 39.1988 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8026 %
Double Excitation Contribution : 2.1974 %
||T1||/||T2|| : 6.6714
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 6 | | -0.262650 |
| 5 5 | 1 1 | 15 | | -0.429204 |
| 6 6 | 1 1 | 21 | | 0.586750 |
| 7 7 | 1 1 | 23 | | 0.586750 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | 0.035301 |
| 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | 0.035301 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9717
Printed all single excitations greater than 0.197790
Printed all double excitations greater than 0.029647
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 43.9946 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3457 %
Double Excitation Contribution : 7.6543 %
||T1||/||T2|| : 3.4734
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 | 11 | | -0.221522 |
| 3 3 | 1 1 | 13 | | -0.221522 |
| 5 5 | 1 1 | 15 | | 0.789627 |
| 6 6 | 1 1 | 21 | | 0.289992 |
| 7 7 | 1 1 | 23 | | 0.289992 |
+-----------------------------------------------------------------------------+
| 6 5 6 5 | 1 1 1 1 | 21 15 | 225 | -0.056091 |
| 7 5 7 5 | 1 1 1 1 | 23 15 | 268 | -0.056091 |
| 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | -0.135510 |
| 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | -0.135510 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9658
Printed all single excitations greater than 0.192193
Printed all double excitations greater than 0.055333
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3058
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 1.1680837899 31.7851767960
2 1.2301825573 33.4749702153
3 1.4989636462 40.7888756943
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -195.467650284299822
@@ 1 2 -195.405551516876642
@@ 1 3 -195.136770427955810
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 31.7852 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.7196 %
Double Excitation Contribution (+/-): 0.1156 % / 0.1649 %
||T1||/||T2|| : 18.8576
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 | 21 | | 0.681121 |
| 7 7 | 1 1 | 23 | | 0.681121 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 23 21 | (+) 274 | -0.013496 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9633
Printed all single excitations greater than 0.199719
Printed all double excitations greater than 0.010591
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 33.4750 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6300 %
Double Excitation Contribution (+/-): 0.0952 % / 0.2748 %
||T1||/||T2|| : 16.4100
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 | 21 | | 0.700456 |
| 7 7 | 1 1 | 23 | | -0.700456 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 23 21 | (-) 274 | -0.017218 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9907
Printed all single excitations greater than 0.199630
Printed all double excitations greater than 0.012165
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 40.7889 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1625 %
Double Excitation Contribution (+/-): 0.2023 % / 0.6352 %
||T1||/||T2|| : 10.8812
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 6 | | 0.479871 |
| 5 5 | 1 1 | 15 | | 0.839610 |
+-----------------------------------------------------------------------------+
| 6 5 6 5 | 1 1 1 1 | 21 15 | (-) 225 | -0.024540 |
| 7 5 7 5 | 1 1 1 1 | 23 15 | (-) 268 | -0.024540 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9677
Printed all single excitations greater than 0.199161
Printed all double excitations greater than 0.018303
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1368
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 0.6948195078 18.9070005839
2 1.6701663862 45.4475392292
3 1.8564274300 50.5159600549
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -195.940914566363830
@@ 2 2 -194.965567687995332
@@ 2 3 -194.779306644210891
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.9070 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6824 %
Double Excitation Contribution : 2.3176 %
||T1||/||T2|| : 6.4921
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 | 13 | | 0.986903 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 5 2 1 1 | 9 16 | 294 | -0.033708 |
| 1 5 2 5 | 1 3 1 1 | 5 17 | 309 | -0.066634 |
| 1 5 2 5 | 3 3 1 1 | 7 17 | 311 | -0.052425 |
| 5 5 6 5 | 2 2 1 1 | 14 16 | 299 | -0.031813 |
| 5 5 6 5 | 6 2 1 1 | 18 16 | 303 | -0.055030 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9931
Printed all single excitations greater than 0.197669
Printed all double excitations greater than 0.030448
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 45.4475 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6237 %
Double Excitation Contribution : 2.3763 %
||T1||/||T2|| : 6.4095
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 3 | | 0.977161 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 3 4 1 1 | 7 4 | 64 | 0.031637 |
| 6 1 5 1 | 2 4 1 1 | 12 4 | 69 | -0.035069 |
| 5 1 6 1 | 5 3 1 1 | 17 3 | 55 | 0.049063 |
| 5 1 6 1 | 2 4 1 1 | 14 4 | 71 | -0.034040 |
| 5 7 2 3 | 4 2 1 1 | 8 16 | 958 | 0.034531 |
| 2 7 5 3 | 2 2 1 1 | 13 16 | 963 | 0.035043 |
| 1 7 6 3 | 4 1 1 1 | 17 15 | 948 | 0.041297 |
| 1 7 6 3 | 2 2 1 1 | 15 16 | 965 | 0.035389 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9829
Printed all single excitations greater than 0.197609
Printed all double excitations greater than 0.030831
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 50.5160 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.5071 %
Double Excitation Contribution : 96.4929 %
||T1||/||T2|| : 0.1906
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 5 | | -0.184343 |
+-----------------------------------------------------------------------------+
| 5 1 2 5 | 1 3 1 1 | 5 19 | 1012 | 0.673840 |
| 6 4 3 6 | 1 1 1 1 | 5 14 | 1288 | 0.652374 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9558
Printed all single excitations greater than 0.037455
Printed all double excitations greater than 0.196462
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2717
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 0.6616907064 18.0055200387
2 1.6322069145 44.4146094616
3 1.8223209637 49.5878758983
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -195.974043367834525
@@ 2 2 -195.003527159648144
@@ 2 3 -194.813413110441132
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.0055 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3252 %
Double Excitation Contribution (+/-): 0.1745 % / 0.5003 %
||T1||/||T2|| : 12.1323
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 | 13 | | 0.993496 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 5 2 1 1 | 9 16 | (-) 294 | 0.016586 |
| 1 5 2 5 | 1 3 1 1 | 5 17 | (-) 309 | 0.031941 |
| 1 5 2 5 | 3 3 1 1 | 7 17 | (+) 311 | -0.022372 |
| 1 5 2 5 | 3 3 1 1 | 7 17 | (-) 311 | 0.026645 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9948
Printed all single excitations greater than 0.199324
Printed all double excitations greater than 0.016429
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 44.4146 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3583 %
Double Excitation Contribution (+/-): 0.1191 % / 0.5226 %
||T1||/||T2|| : 12.4436
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 3 | | 0.974546 |
+-----------------------------------------------------------------------------+
| 6 1 5 1 | 2 4 1 1 | 12 4 | (-) 69 | 0.018652 |
| 5 1 6 1 | 2 4 1 1 | 14 4 | (-) 71 | 0.017237 |
| 5 7 2 3 | 4 2 1 1 | 8 16 | (-) 958 | -0.017841 |
| 2 7 5 3 | 2 2 1 1 | 13 16 | (-) 963 | -0.017259 |
| 1 7 6 3 | 4 1 1 1 | 17 15 | (-) 948 | -0.016785 |
| 1 7 6 3 | 2 2 1 1 | 15 16 | (-) 965 | -0.017352 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9755
Printed all single excitations greater than 0.199357
Printed all double excitations greater than 0.016021
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 49.5879 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 23.1055 %
Double Excitation Contribution (+/-): 20.4873 % / 56.4072 %
||T1||/||T2|| : 0.5482
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 5 | | 0.467135 |
+-----------------------------------------------------------------------------+
| 5 1 2 5 | 1 3 1 1 | 5 19 | (-) 1012 | 0.572816 |
| 5 1 2 5 | 3 3 1 1 | 7 19 | (+) 1014 | 0.439723 |
| 5 1 2 5 | 3 3 1 1 | 7 19 | (-) 1014 | 0.224377 |
| 6 4 3 6 | 1 1 1 1 | 5 14 | (-) 1288 | -0.386282 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9691
Printed all single excitations greater than 0.096136
Printed all double excitations greater than 0.175379
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1368
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 0.6948195078 18.9070005839
2 1.6701663862 45.4475392292
3 1.8564274300 50.5159600549
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -195.940914566363830
@@ 3 2 -194.965567687995332
@@ 3 3 -194.779306644210891
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.9070 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6824 %
Double Excitation Contribution : 2.3176 %
||T1||/||T2|| : 6.4921
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 | 14 | | 0.986903 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 2 4 1 1 | 2 18 | 325 | -0.031813 |
| 3 5 1 5 | 2 4 2 1 | 4 18 | 327 | -0.055030 |
| 1 5 3 5 | 5 4 1 1 | 10 18 | 333 | -0.052425 |
| 7 5 5 5 | 2 4 1 1 | 12 18 | 335 | -0.066634 |
| 5 5 7 5 | 1 3 1 1 | 14 17 | 318 | -0.033708 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9931
Printed all single excitations greater than 0.197669
Printed all double excitations greater than 0.030448
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 45.4475 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6237 %
Double Excitation Contribution : 2.3763 %
||T1||/||T2|| : 6.4095
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 3 | | 0.977161 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 2 4 1 1 | 7 4 | 64 | 0.031637 |
| 7 1 5 1 | 2 4 1 1 | 12 4 | 69 | -0.034040 |
| 5 1 7 1 | 4 3 1 1 | 17 3 | 55 | 0.049063 |
| 5 1 7 1 | 1 4 1 1 | 14 4 | 71 | -0.035069 |
| 5 7 3 3 | 3 2 1 1 | 8 16 | 958 | 0.034531 |
| 3 7 5 3 | 2 2 1 1 | 13 16 | 963 | 0.035389 |
| 1 7 7 3 | 3 1 1 1 | 17 15 | 948 | 0.041297 |
| 1 7 7 3 | 1 2 1 1 | 15 16 | 965 | 0.035043 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9829
Printed all single excitations greater than 0.197609
Printed all double excitations greater than 0.030831
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 50.5160 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.5071 %
Double Excitation Contribution : 96.4929 %
||T1||/||T2|| : 0.1906
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 6 | | -0.184343 |
+-----------------------------------------------------------------------------+
| 3 1 5 5 | 2 4 1 1 | 13 20 | 1039 | 0.673840 |
| 3 1 6 6 | 2 4 1 1 | 9 17 | 1325 | 0.652374 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9558
Printed all single excitations greater than 0.037455
Printed all double excitations greater than 0.196462
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2717
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 0.6616907064 18.0055200387
2 1.6322069145 44.4146094616
3 1.8223209637 49.5878758983
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -195.974043367834525
@@ 3 2 -195.003527159648115
@@ 3 3 -194.813413110441132
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.0055 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3252 %
Double Excitation Contribution (+/-): 0.1745 % / 0.5003 %
||T1||/||T2|| : 12.1323
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 | 14 | | 0.993496 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 5 4 1 1 | 10 18 | (-) 333 | 0.026645 |
| 7 5 5 5 | 2 4 1 1 | 12 18 | (-) 335 | 0.031941 |
| 5 5 7 5 | 1 3 1 1 | 14 17 | (-) 318 | 0.016586 |
| 7 5 6 6 | 1 5 1 1 | 8 17 | (+) 640 | 0.022372 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9948
Printed all single excitations greater than 0.199324
Printed all double excitations greater than 0.016429
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 44.4146 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3583 %
Double Excitation Contribution (+/-): 0.1191 % / 0.5226 %
||T1||/||T2|| : 12.4436
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 3 | | 0.974546 |
+-----------------------------------------------------------------------------+
| 7 1 5 1 | 2 4 1 1 | 12 4 | (-) 69 | 0.017237 |
| 5 1 7 1 | 1 4 1 1 | 14 4 | (-) 71 | 0.018652 |
| 5 7 3 3 | 3 2 1 1 | 8 16 | (-) 958 | -0.017841 |
| 3 7 5 3 | 2 2 1 1 | 13 16 | (-) 963 | -0.017352 |
| 1 7 7 3 | 3 1 1 1 | 17 15 | (-) 948 | -0.016785 |
| 1 7 7 3 | 1 2 1 1 | 15 16 | (-) 965 | -0.017259 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9755
Printed all single excitations greater than 0.199357
Printed all double excitations greater than 0.016021
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 49.5879 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 23.1055 %
Double Excitation Contribution (+/-): 20.4873 % / 56.4072 %
||T1||/||T2|| : 0.5482
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 6 | | 0.467135 |
+-----------------------------------------------------------------------------+
| 5 1 3 5 | 6 4 1 1 | 11 20 | (-) 1037 | 0.224377 |
| 3 1 5 5 | 2 4 1 1 | 13 20 | (-) 1039 | 0.572816 |
| 3 1 6 6 | 2 4 1 1 | 9 17 | (+) 1325 | -0.439723 |
| 3 1 6 6 | 2 4 1 1 | 9 17 | (-) 1325 | -0.386282 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9691
Printed all single excitations greater than 0.096136
Printed all double excitations greater than 0.175379
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1272
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 1.2697654542 34.5520756302
2 1.2828898019 34.9092072972
3 1.7063819256 46.4330141858
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -195.365968620006129
@@ 4 2 -195.352844272334266
@@ 4 3 -194.929352148608700
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 34.5521 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7396 %
Double Excitation Contribution : 1.2604 %
||T1||/||T2|| : 8.8511
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 | 10 | | 0.699739 |
| 7 6 | 1 1 | 8 | | -0.699739 |
+-----------------------------------------------------------------------------+
| 7 2 5 1 | 1 2 1 2 | 11 4 | 68 | 0.010027 |
| 8 2 6 1 | 1 1 1 2 | 13 3 | 51 | 0.007456 |
| 8 2 6 1 | 1 2 1 2 | 13 4 | 70 | 0.005230 |
| 5 2 7 1 | 2 2 1 2 | 15 4 | 72 | -0.004574 |
| 7 1 5 2 | 1 1 1 1 | 11 5 | 87 | 0.009544 |
| 7 1 5 2 | 1 2 1 1 | 11 6 | 106 | -0.004826 |
| 7 1 5 2 | 1 4 1 1 | 11 8 | 144 | 0.009544 |
| 8 1 6 2 | 1 1 1 1 | 13 5 | 89 | 0.005294 |
| 8 1 6 2 | 1 4 1 1 | 13 8 | 146 | 0.005294 |
| 5 1 7 2 | 2 1 1 1 | 15 5 | 91 | -0.006704 |
| 5 1 7 2 | 2 4 1 1 | 15 8 | 148 | -0.006704 |
| 3 6 1 5 | 2 1 2 1 | 4 11 | 194 | -0.010027 |
| 4 6 2 5 | 1 1 1 1 | 5 11 | 195 | 0.004826 |
| 1 6 3 5 | 2 1 1 1 | 7 11 | 197 | 0.009544 |
| 1 6 3 5 | 5 1 1 1 | 10 11 | 200 | -0.009544 |
| 8 6 6 5 | 1 1 1 1 | 13 11 | 203 | 0.009675 |
| 5 6 7 5 | 3 1 1 1 | 16 11 | 206 | 0.011442 |
| 5 6 7 5 | 6 1 1 1 | 19 11 | 209 | -0.011442 |
| 3 5 1 6 | 1 2 2 1 | 3 14 | 250 | -0.007456 |
| 3 5 1 6 | 2 2 2 1 | 4 14 | 251 | -0.005230 |
| 3 5 1 6 | 2 4 2 1 | 4 16 | 289 | 0.004574 |
| 1 5 3 6 | 2 2 1 1 | 7 14 | 254 | 0.005294 |
| 1 5 3 6 | 5 2 1 1 | 10 14 | 257 | -0.005294 |
| 1 5 3 6 | 2 4 1 1 | 7 16 | 292 | -0.006704 |
| 1 5 3 6 | 5 4 1 1 | 10 16 | 295 | 0.006704 |
| 7 5 5 6 | 1 1 1 1 | 11 13 | 239 | 0.011442 |
| 7 5 5 6 | 1 2 1 1 | 11 14 | 258 | -0.009675 |
| 7 5 5 6 | 1 5 1 1 | 11 17 | 315 | 0.011442 |
| 8 5 6 6 | 1 1 1 1 | 13 13 | 241 | 0.007116 |
| 8 5 6 6 | 1 3 1 1 | 13 15 | 279 | -0.004689 |
| 8 5 6 6 | 1 5 1 1 | 13 17 | 317 | 0.007116 |
| 5 5 7 6 | 2 1 1 1 | 15 13 | 243 | -0.008039 |
| 5 5 7 6 | 1 2 1 1 | 14 14 | 261 | 0.004689 |
| 5 5 7 6 | 3 2 1 1 | 16 14 | 263 | 0.007116 |
| 5 5 7 6 | 6 2 1 1 | 19 14 | 266 | -0.007116 |
| 5 5 7 6 | 3 4 1 1 | 16 16 | 301 | -0.008039 |
| 5 5 7 6 | 6 4 1 1 | 19 16 | 304 | 0.008039 |
| 5 5 7 6 | 2 5 1 1 | 15 17 | 319 | -0.008039 |
| 4 1 1 1 | 1 3 1 1 | 1 3 | 384 | -0.005917 |
| 4 1 1 1 | 1 5 1 1 | 1 5 | 406 | 0.006180 |
| 3 1 2 1 | 1 5 1 1 | 3 5 | 408 | -0.006180 |
| 2 1 3 1 | 1 2 1 2 | 5 7 | 432 | 0.005937 |
| 6 1 7 1 | 1 2 1 1 | 10 2 | 382 | 0.005917 |
| 8 2 5 2 | 1 1 1 1 | 7 11 | 478 | -0.005937 |
| 4 5 1 5 | 1 2 2 1 | 2 16 | 528 | -0.007436 |
| 4 5 1 5 | 1 4 2 1 | 2 18 | 550 | 0.020972 |
| 3 5 2 5 | 1 3 1 1 | 3 17 | 540 | 0.012262 |
| 3 5 2 5 | 2 4 1 1 | 4 18 | 552 | 0.020972 |
| 2 5 3 5 | 2 2 1 1 | 6 16 | 532 | 0.005917 |
| 2 5 3 5 | 1 3 1 1 | 5 17 | 542 | 0.009092 |
| 2 5 3 5 | 2 6 1 1 | 6 20 | 576 | -0.004521 |
| 8 5 5 5 | 1 3 1 1 | 7 17 | 544 | 0.012716 |
| 7 5 6 5 | 2 2 1 1 | 9 16 | 535 | 0.007338 |
| 6 5 7 5 | 2 1 1 1 | 11 15 | 526 | 0.007436 |
| 6 5 7 5 | 1 2 1 1 | 10 16 | 536 | -0.009943 |
| 6 5 7 5 | 2 2 1 1 | 11 16 | 537 | 0.006180 |
| 6 5 7 5 | 1 3 1 1 | 10 17 | 547 | 0.007436 |
| 6 5 7 5 | 1 6 1 1 | 10 20 | 580 | 0.005917 |
| 4 6 1 6 | 1 1 2 1 | 2 21 | 583 | -0.007338 |
| 3 6 2 6 | 1 1 1 1 | 3 21 | 584 | 0.009943 |
| 3 6 2 6 | 2 1 1 1 | 4 21 | 585 | 0.006180 |
| 3 6 2 6 | 1 2 1 1 | 3 22 | 595 | 0.007436 |
| 2 6 3 6 | 2 2 1 1 | 6 22 | 598 | -0.020972 |
| 8 6 5 6 | 1 1 1 1 | 7 21 | 588 | -0.009092 |
| 7 6 6 6 | 2 1 1 1 | 9 21 | 590 | -0.012262 |
| 7 6 6 6 | 1 2 1 1 | 8 22 | 600 | -0.020972 |
| 6 6 7 6 | 2 1 1 1 | 11 21 | 592 | -0.012716 |
| 7 7 6 7 | 1 2 1 1 | 8 24 | 622 | 0.004521 |
| 7 6 1 1 | 2 1 2 2 | 4 3 | 667 | -0.004753 |
| 7 6 1 1 | 1 2 2 2 | 3 4 | 685 | 0.004753 |
| 3 6 5 1 | 2 1 1 2 | 13 3 | 676 | -0.007756 |
| 1 6 7 1 | 2 1 1 1 | 16 1 | 641 | 0.005540 |
| 1 6 7 1 | 5 1 1 1 | 19 1 | 644 | -0.005540 |
| 1 6 7 1 | 1 1 1 2 | 15 3 | 678 | -0.004495 |
| 1 6 7 1 | 2 1 1 2 | 16 3 | 679 | 0.008097 |
| 1 6 7 1 | 5 1 1 2 | 19 3 | 682 | -0.008097 |
| 7 2 1 5 | 1 2 2 1 | 3 13 | 856 | 0.007756 |
| 1 2 7 5 | 1 2 1 1 | 15 13 | 868 | -0.005434 |
| 7 1 1 6 | 1 1 1 1 | 1 14 | 873 | 0.005540 |
| 7 1 1 6 | 1 1 2 1 | 3 14 | 875 | 0.008097 |
| 7 1 1 6 | 1 3 2 1 | 3 16 | 913 | 0.004495 |
| 7 1 1 6 | 1 4 1 1 | 1 17 | 930 | 0.005540 |
| 7 1 1 6 | 1 4 2 1 | 3 17 | 932 | 0.008097 |
| 3 1 5 6 | 2 3 1 1 | 13 16 | 923 | 0.005434 |
| 1 1 7 6 | 1 1 1 1 | 15 14 | 887 | -0.008594 |
| 1 1 7 6 | 2 3 1 1 | 16 16 | 926 | -0.008594 |
| 1 1 7 6 | 5 3 1 1 | 19 16 | 929 | 0.008594 |
| 1 1 7 6 | 1 4 1 1 | 15 17 | 944 | -0.008594 |
| 8 5 1 1 | 1 6 2 1 | 2 6 | 1043 | 0.005194 |
| 8 5 1 1 | 1 1 2 2 | 2 7 | 1054 | -0.012359 |
| 8 5 1 1 | 1 4 2 2 | 2 10 | 1087 | -0.004928 |
| 8 5 1 1 | 1 6 1 2 | 1 12 | 1108 | -0.009916 |
| 8 5 1 1 | 1 6 2 2 | 2 12 | 1109 | 0.011627 |
| 7 5 2 1 | 1 6 1 1 | 3 6 | 1044 | -0.010702 |
| 7 5 2 1 | 1 4 1 2 | 3 10 | 1088 | -0.007369 |
| 7 5 2 1 | 2 4 1 2 | 4 10 | 1089 | 0.008695 |
| 7 5 2 1 | 1 5 1 2 | 3 11 | 1099 | -0.013828 |
| 7 5 2 1 | 1 6 1 2 | 3 12 | 1110 | -0.010549 |
| 7 5 2 1 | 2 6 1 2 | 4 12 | 1111 | 0.013750 |
| 6 5 3 1 | 2 1 1 2 | 6 7 | 1058 | 0.010549 |
| 6 5 3 1 | 1 5 1 2 | 5 11 | 1101 | -0.013828 |
| 4 5 5 1 | 1 5 1 1 | 7 5 | 1037 | 0.004928 |
| 4 5 5 1 | 1 1 1 2 | 7 7 | 1059 | -0.013750 |
| 3 5 6 1 | 1 5 1 1 | 8 5 | 1038 | 0.007369 |
| 3 5 6 1 | 2 5 1 1 | 9 5 | 1039 | -0.008695 |
| 3 5 6 1 | 1 6 1 1 | 8 6 | 1049 | 0.013828 |
| 3 5 6 1 | 1 1 1 2 | 8 7 | 1060 | 0.009916 |
| 3 5 6 1 | 2 1 1 2 | 9 7 | 1061 | -0.011627 |
| 3 5 6 1 | 1 4 1 2 | 8 10 | 1093 | -0.005194 |
| 3 5 6 1 | 2 4 1 2 | 9 10 | 1094 | 0.010702 |
| 3 5 6 1 | 1 5 1 2 | 8 11 | 1104 | 0.012359 |
| 2 5 7 1 | 1 6 1 1 | 10 6 | 1051 | 0.013828 |
| 8 1 1 5 | 1 1 1 1 | 1 17 | 1163 | -0.005647 |
| 8 1 1 5 | 1 1 2 1 | 2 17 | 1164 | 0.005462 |
| 8 1 1 5 | 1 2 1 1 | 1 18 | 1174 | -0.007534 |
| 8 1 1 5 | 1 3 2 1 | 2 19 | 1186 | 0.011557 |
| 7 1 2 5 | 1 2 1 1 | 3 18 | 1176 | -0.006901 |
| 6 1 3 5 | 1 2 1 1 | 5 18 | 1178 | 0.004673 |
| 6 1 3 5 | 2 2 1 1 | 6 18 | 1179 | 0.005949 |
| 4 1 5 5 | 1 1 1 1 | 7 17 | 1169 | 0.007881 |
| 4 1 5 5 | 1 5 1 1 | 7 21 | 1213 | 0.005647 |
| 3 1 6 5 | 2 4 1 1 | 9 20 | 1204 | -0.004932 |
| 3 1 6 5 | 1 5 1 1 | 8 21 | 1214 | -0.005462 |
| 2 1 7 5 | 2 2 1 1 | 11 18 | 1184 | 0.009564 |
| 2 1 7 5 | 1 3 1 1 | 10 19 | 1194 | -0.004610 |
| 8 2 1 6 | 1 1 2 1 | 2 22 | 1219 | -0.007881 |
| 8 2 1 6 | 1 2 1 1 | 1 23 | 1229 | -0.005949 |
| 6 2 3 6 | 2 2 1 1 | 6 23 | 1234 | -0.011557 |
| 4 2 5 6 | 1 1 1 1 | 7 22 | 1224 | 0.006901 |
| 3 2 6 6 | 2 1 1 1 | 9 22 | 1226 | 0.007534 |
| 3 2 6 6 | 1 2 1 1 | 8 23 | 1236 | -0.009564 |
| 2 2 7 6 | 2 1 1 1 | 11 22 | 1228 | -0.004673 |
| 7 3 2 7 | 2 2 1 1 | 4 25 | 1254 | 0.004932 |
| 6 3 3 7 | 1 1 1 1 | 5 24 | 1244 | 0.004610 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9949
Printed all single excitations greater than 0.198736
Printed all double excitations greater than 0.004491
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 34.9092 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6422 %
Double Excitation Contribution : 1.3578 %
||T1||/||T2|| : 8.5234
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 | 10 | | 0.700454 |
| 7 6 | 1 1 | 8 | | 0.700454 |
+-----------------------------------------------------------------------------+
| 4 5 1 5 | 1 4 2 1 | 2 18 | 550 | -0.028224 |
| 7 6 6 6 | 1 2 1 1 | 8 22 | 600 | -0.028224 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9914
Printed all single excitations greater than 0.198638
Printed all double excitations greater than 0.023305
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 46.4330 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0089 %
Double Excitation Contribution : 99.9911 %
||T1||/||T2|| : 0.0094
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 5 | | -0.002525 |
| 3 2 | 1 1 | 3 | | -0.002525 |
| 6 7 | 1 1 | 10 | | -0.006148 |
| 7 6 | 1 1 | 8 | | -0.006148 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 13 14 | 260 | 0.920733 |
| 4 1 6 6 | 1 2 1 1 | 14 15 | 905 | -0.325637 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9767
Printed all single excitations greater than 0.002000
Printed all double excitations greater than 0.199991
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2533
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 1.2301819757 33.4749543881
2 1.2696678196 34.5494188577
3 1.7953455818 48.8538384152
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -195.405552098514477
@@ 4 2 -195.366066254603282
@@ 4 3 -194.840388492416736
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 33.4750 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6300 %
Double Excitation Contribution (+/-): 0.0952 % / 0.2748 %
||T1||/||T2|| : 16.4099
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 | 10 | | 0.700455 |
| 7 6 | 1 1 | 8 | | 0.700455 |
+-----------------------------------------------------------------------------+
| 7 2 5 1 | 1 2 1 2 | 11 4 | (-) 68 | 0.004883 |
| 8 2 6 1 | 1 1 1 2 | 13 3 | (+) 51 | -0.002713 |
| 8 2 6 1 | 1 1 1 2 | 13 3 | (-) 51 | -0.002522 |
| 8 2 6 1 | 1 2 1 2 | 13 4 | (-) 70 | -0.002719 |
| 5 2 7 1 | 1 1 1 2 | 14 3 | (+) 52 | 0.004393 |
| 7 1 5 2 | 1 1 1 1 | 11 5 | (+) 87 | 0.002929 |
| 7 1 5 2 | 1 1 1 1 | 11 5 | (-) 87 | 0.004775 |
| 7 1 5 2 | 1 3 1 1 | 11 7 | (+) 125 | -0.004873 |
| 7 1 5 2 | 1 4 1 1 | 11 8 | (+) 144 | 0.002954 |
| 7 1 5 2 | 1 4 1 1 | 11 8 | (-) 144 | 0.004529 |
| 8 1 6 2 | 1 1 1 1 | 13 5 | (-) 89 | -0.002468 |
| 8 1 6 2 | 1 4 1 1 | 13 8 | (-) 146 | -0.002639 |
| 5 1 7 2 | 2 1 1 1 | 15 5 | (-) 91 | 0.003121 |
| 5 1 7 2 | 2 4 1 1 | 15 8 | (-) 148 | 0.003383 |
| 3 6 1 5 | 2 1 2 1 | 4 11 | (-) 194 | -0.004883 |
| 1 6 3 5 | 1 1 1 1 | 6 11 | (+) 196 | -0.004873 |
| 1 6 3 5 | 2 1 1 1 | 7 11 | (+) 197 | -0.002954 |
| 1 6 3 5 | 2 1 1 1 | 7 11 | (-) 197 | 0.004529 |
| 1 6 3 5 | 5 1 1 1 | 10 11 | (+) 200 | 0.002929 |
| 1 6 3 5 | 5 1 1 1 | 10 11 | (-) 200 | -0.004775 |
| 8 6 6 5 | 1 1 1 1 | 13 11 | (-) 203 | 0.004260 |
| 5 6 7 5 | 1 1 1 1 | 14 11 | (-) 204 | 0.003522 |
| 5 6 7 5 | 2 1 1 1 | 15 11 | (-) 205 | -0.003493 |
| 5 6 7 5 | 3 1 1 1 | 16 11 | (-) 206 | 0.003645 |
| 5 6 7 5 | 6 1 1 1 | 19 11 | (+) 209 | 0.002547 |
| 5 6 7 5 | 6 1 1 1 | 19 11 | (-) 209 | -0.005680 |
| 3 5 1 6 | 1 2 2 1 | 3 14 | (+) 250 | -0.002713 |
| 3 5 1 6 | 1 2 2 1 | 3 14 | (-) 250 | 0.002522 |
| 3 5 1 6 | 2 2 2 1 | 4 14 | (-) 251 | 0.002719 |
| 3 5 1 6 | 1 3 2 1 | 3 15 | (+) 269 | 0.004393 |
| 1 5 3 6 | 2 2 1 1 | 7 14 | (-) 254 | -0.002639 |
| 1 5 3 6 | 5 2 1 1 | 10 14 | (-) 257 | 0.002468 |
| 1 5 3 6 | 2 4 1 1 | 7 16 | (-) 292 | 0.003383 |
| 1 5 3 6 | 5 4 1 1 | 10 16 | (-) 295 | -0.003121 |
| 7 5 5 6 | 1 1 1 1 | 11 13 | (+) 239 | 0.002547 |
| 7 5 5 6 | 1 1 1 1 | 11 13 | (-) 239 | 0.005680 |
| 7 5 5 6 | 1 2 1 1 | 11 14 | (-) 258 | -0.004260 |
| 7 5 5 6 | 1 3 1 1 | 11 15 | (-) 277 | -0.003522 |
| 7 5 5 6 | 1 4 1 1 | 11 16 | (-) 296 | 0.003493 |
| 7 5 5 6 | 1 5 1 1 | 11 17 | (-) 315 | 0.003645 |
| 8 5 6 6 | 1 5 1 1 | 13 17 | (+) 317 | -0.002612 |
| 8 5 6 6 | 1 5 1 1 | 13 17 | (-) 317 | -0.003519 |
| 5 5 7 6 | 3 2 1 1 | 16 14 | (-) 263 | -0.003519 |
| 5 5 7 6 | 3 4 1 1 | 16 16 | (-) 301 | 0.003992 |
| 5 5 7 6 | 2 5 1 1 | 15 17 | (+) 319 | 0.003035 |
| 5 5 7 6 | 2 5 1 1 | 15 17 | (-) 319 | 0.003992 |
| 3 1 2 1 | 1 2 1 2 | 3 7 | (+) 430 | -0.005354 |
| 8 1 5 1 | 1 4 1 2 | 7 9 | (+) 456 | -0.004889 |
| 7 2 6 2 | 2 1 1 1 | 9 11 | (+) 480 | -0.005354 |
| 7 3 6 3 | 2 1 1 1 | 9 13 | (+) 502 | -0.004889 |
| 4 5 1 5 | 1 4 2 1 | 2 18 | (-) 550 | 0.011331 |
| 3 5 2 5 | 1 3 1 1 | 3 17 | (-) 540 | 0.005907 |
| 3 5 2 5 | 2 3 1 1 | 4 17 | (+) 541 | -0.005944 |
| 3 5 2 5 | 2 4 1 1 | 4 18 | (-) 552 | 0.005889 |
| 2 5 3 5 | 2 2 1 1 | 6 16 | (-) 532 | 0.002951 |
| 2 5 3 5 | 1 3 1 1 | 5 17 | (+) 542 | -0.007899 |
| 2 5 3 5 | 1 3 1 1 | 5 17 | (-) 542 | 0.004016 |
| 8 5 5 5 | 1 3 1 1 | 7 17 | (-) 544 | 0.006632 |
| 7 5 6 5 | 2 2 1 1 | 9 16 | (-) 535 | 0.003791 |
| 7 5 6 5 | 1 3 1 1 | 8 17 | (+) 545 | 0.003670 |
| 6 5 7 5 | 1 2 1 1 | 10 16 | (+) 536 | 0.002882 |
| 6 5 7 5 | 1 2 1 1 | 10 16 | (-) 536 | -0.005173 |
| 6 5 7 5 | 2 2 1 1 | 11 16 | (-) 537 | 0.003092 |
| 6 5 7 5 | 1 3 1 1 | 10 17 | (-) 547 | 0.003719 |
| 6 5 7 5 | 1 6 1 1 | 10 20 | (-) 580 | -0.002951 |
| 4 6 1 6 | 1 1 2 1 | 2 21 | (-) 583 | 0.003791 |
| 4 6 1 6 | 1 2 1 1 | 1 22 | (+) 593 | 0.003670 |
| 3 6 2 6 | 1 1 1 1 | 3 21 | (+) 584 | 0.002882 |
| 3 6 2 6 | 1 1 1 1 | 3 21 | (-) 584 | -0.005173 |
| 3 6 2 6 | 2 1 1 1 | 4 21 | (-) 585 | -0.003092 |
| 3 6 2 6 | 1 2 1 1 | 3 22 | (-) 595 | -0.003719 |
| 2 6 3 6 | 2 2 1 1 | 6 22 | (-) 598 | 0.005889 |
| 8 6 5 6 | 1 1 1 1 | 7 21 | (+) 588 | -0.007899 |
| 8 6 5 6 | 1 1 1 1 | 7 21 | (-) 588 | 0.004016 |
| 7 6 6 6 | 2 1 1 1 | 9 21 | (-) 590 | 0.005907 |
| 7 6 6 6 | 1 2 1 1 | 8 22 | (-) 600 | 0.011331 |
| 6 6 7 6 | 1 1 1 1 | 10 21 | (+) 591 | -0.005944 |
| 6 6 7 6 | 2 1 1 1 | 11 21 | (-) 592 | 0.006632 |
| 3 6 5 1 | 2 1 1 2 | 13 3 | (-) 676 | -0.003808 |
| 1 6 7 1 | 5 1 1 1 | 19 1 | (-) 644 | -0.002743 |
| 1 6 7 1 | 2 1 1 2 | 16 3 | (-) 679 | 0.002569 |
| 1 6 7 1 | 5 1 1 2 | 19 3 | (-) 682 | -0.004050 |
| 7 2 1 5 | 1 2 2 1 | 3 13 | (-) 856 | 0.003808 |
| 1 2 7 5 | 1 2 1 1 | 15 13 | (-) 868 | 0.002781 |
| 7 1 1 6 | 1 1 1 1 | 1 14 | (-) 873 | 0.002743 |
| 7 1 1 6 | 1 1 2 1 | 3 14 | (-) 875 | 0.004050 |
| 7 1 1 6 | 1 4 2 1 | 3 17 | (-) 932 | 0.002569 |
| 3 1 5 6 | 2 3 1 1 | 13 16 | (-) 923 | -0.002781 |
| 1 1 7 6 | 2 3 1 1 | 16 16 | (-) 926 | 0.004231 |
| 1 1 7 6 | 1 4 1 1 | 15 17 | (+) 944 | 0.003410 |
| 1 1 7 6 | 1 4 1 1 | 15 17 | (-) 944 | 0.004231 |
| 8 5 1 1 | 1 6 2 1 | 2 6 | (-) 1043 | 0.002684 |
| 8 5 1 1 | 1 1 2 2 | 2 7 | (-) 1054 | -0.006182 |
| 8 5 1 1 | 1 4 2 2 | 2 10 | (-) 1087 | 0.002460 |
| 8 5 1 1 | 1 6 1 2 | 1 12 | (-) 1108 | 0.004411 |
| 8 5 1 1 | 1 6 2 2 | 2 12 | (-) 1109 | -0.005610 |
| 7 5 2 1 | 1 6 1 1 | 3 6 | (+) 1044 | 0.005671 |
| 7 5 2 1 | 1 6 1 1 | 3 6 | (-) 1044 | -0.005328 |
| 7 5 2 1 | 1 4 1 2 | 3 10 | (-) 1088 | 0.003589 |
| 7 5 2 1 | 2 4 1 2 | 4 10 | (-) 1089 | -0.004296 |
| 7 5 2 1 | 1 5 1 2 | 3 11 | (-) 1099 | 0.004615 |
| 7 5 2 1 | 1 6 1 2 | 3 12 | (-) 1110 | 0.006184 |
| 7 5 2 1 | 2 6 1 2 | 4 12 | (-) 1111 | -0.007184 |
| 6 5 3 1 | 2 1 1 2 | 6 7 | (-) 1058 | 0.006184 |
| 6 5 3 1 | 1 5 1 2 | 5 11 | (-) 1101 | 0.006828 |
| 4 5 5 1 | 1 5 1 1 | 7 5 | (-) 1037 | 0.002460 |
| 4 5 5 1 | 1 1 1 2 | 7 7 | (-) 1059 | -0.007184 |
| 3 5 6 1 | 1 5 1 1 | 8 5 | (-) 1038 | 0.003589 |
| 3 5 6 1 | 2 5 1 1 | 9 5 | (-) 1039 | -0.004296 |
| 3 5 6 1 | 1 6 1 1 | 8 6 | (-) 1049 | 0.006828 |
| 3 5 6 1 | 1 1 1 2 | 8 7 | (-) 1060 | 0.004411 |
| 3 5 6 1 | 2 1 1 2 | 9 7 | (-) 1061 | -0.005610 |
| 3 5 6 1 | 1 4 1 2 | 8 10 | (-) 1093 | 0.002684 |
| 3 5 6 1 | 2 4 1 2 | 9 10 | (+) 1094 | 0.005671 |
| 3 5 6 1 | 2 4 1 2 | 9 10 | (-) 1094 | -0.005328 |
| 3 5 6 1 | 1 5 1 2 | 8 11 | (-) 1104 | -0.006182 |
| 2 5 7 1 | 1 6 1 1 | 10 6 | (-) 1051 | 0.004615 |
| 8 1 1 5 | 1 1 1 1 | 1 17 | (-) 1163 | -0.002698 |
| 8 1 1 5 | 1 1 2 1 | 2 17 | (-) 1164 | 0.002497 |
| 8 1 1 5 | 1 2 1 1 | 1 18 | (-) 1174 | -0.003381 |
| 8 1 1 5 | 1 3 2 1 | 2 19 | (+) 1186 | -0.003967 |
| 8 1 1 5 | 1 3 2 1 | 2 19 | (-) 1186 | 0.005477 |
| 7 1 2 5 | 1 2 1 1 | 3 18 | (-) 1176 | -0.005020 |
| 6 1 3 5 | 1 2 1 1 | 5 18 | (-) 1178 | 0.002510 |
| 6 1 3 5 | 2 2 1 1 | 6 18 | (+) 1179 | -0.004510 |
| 6 1 3 5 | 2 4 1 1 | 6 20 | (-) 1201 | 0.002672 |
| 4 1 5 5 | 1 1 1 1 | 7 17 | (-) 1169 | 0.003428 |
| 4 1 5 5 | 1 5 1 1 | 7 21 | (-) 1213 | -0.002698 |
| 3 1 6 5 | 2 4 1 1 | 9 20 | (-) 1204 | -0.002553 |
| 3 1 6 5 | 1 5 1 1 | 8 21 | (-) 1214 | 0.002497 |
| 2 1 7 5 | 2 2 1 1 | 11 18 | (-) 1184 | 0.004113 |
| 8 2 1 6 | 1 1 2 1 | 2 22 | (-) 1219 | 0.003428 |
| 8 2 1 6 | 1 2 1 1 | 1 23 | (+) 1229 | -0.004510 |
| 6 2 3 6 | 2 2 1 1 | 6 23 | (-) 1234 | 0.005477 |
| 4 2 5 6 | 1 1 1 1 | 7 22 | (-) 1224 | -0.005020 |
| 3 2 6 6 | 2 1 1 1 | 9 22 | (-) 1226 | -0.003381 |
| 3 2 6 6 | 1 2 1 1 | 8 23 | (-) 1236 | 0.004113 |
| 2 2 7 6 | 2 1 1 1 | 11 22 | (-) 1228 | 0.002510 |
| 7 3 2 7 | 2 2 1 1 | 4 25 | (-) 1254 | -0.002553 |
| 3 3 6 7 | 1 2 1 1 | 8 25 | (+) 1258 | 0.003967 |
| 2 3 7 7 | 1 1 1 1 | 10 24 | (-) 1249 | 0.002672 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9920
Printed all single excitations greater than 0.199630
Printed all double excitations greater than 0.002433
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 34.5494 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5688 %
Double Excitation Contribution (+/-): 0.1041 % / 0.3271 %
||T1||/||T2|| : 15.1959
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 | 10 | | 0.702738 |
| 7 6 | 1 1 | 8 | | -0.702738 |
+-----------------------------------------------------------------------------+
| 4 5 1 5 | 1 4 2 1 | 2 18 | (-) 550 | -0.015026 |
| 7 6 6 6 | 1 2 1 1 | 8 22 | (-) 600 | 0.015026 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9940
Printed all single excitations greater than 0.199568
Printed all double excitations greater than 0.013133
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 48.8538 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 5.3530 %
Double Excitation Contribution (+/-): 0.0244 % / 94.6226 %
||T1||/||T2|| : 0.2378
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 5 | | 0.162730 |
| 3 2 | 1 1 | 3 | | 0.162730 |
+-----------------------------------------------------------------------------+
| 8 1 1 5 | 1 3 1 1 | 1 19 | (-) 1185 | -0.460335 |
| 2 1 7 5 | 1 2 1 1 | 10 18 | (-) 1183 | 0.496658 |
| 6 2 3 6 | 1 2 1 1 | 5 23 | (-) 1233 | -0.460335 |
| 4 2 5 6 | 1 2 1 1 | 7 23 | (-) 1235 | 0.496658 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9849
Printed all single excitations greater than 0.046273
Printed all double excitations greater than 0.194573
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1468
Converging for 3 roots.
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 5
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8553615251 23.2755710978
2 0.9293266728 25.2882651504
3 1.4885852944 40.5064663755
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -195.780372549088270
@@ 5 2 -195.706407401374349
@@ 5 3 -195.147148779773516
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.2756 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5336 %
Double Excitation Contribution : 1.4664 %
||T1||/||T2|| : 8.1972
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 | 22 | | 0.701430 |
| 3 7 | 1 1 | 24 | | -0.701430 |
+-----------------------------------------------------------------------------+
| 7 6 3 6 | 1 1 1 1 | 15 21 | 515 | -0.030956 |
| 3 6 7 6 | 2 1 1 1 | 25 21 | 525 | -0.033029 |
| 7 7 3 7 | 1 1 1 1 | 15 23 | 565 | 0.030956 |
| 3 7 7 7 | 2 1 1 1 | 25 23 | 575 | 0.033029 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9940
Printed all single excitations greater than 0.198528
Printed all double excitations greater than 0.024219
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.2883 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4393 %
Double Excitation Contribution : 1.5607 %
||T1||/||T2|| : 7.9418
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 | 22 | | 0.698453 |
| 3 7 | 1 1 | 24 | | 0.698453 |
+-----------------------------------------------------------------------------+
| 7 6 3 6 | 1 1 1 1 | 15 21 | 515 | -0.030686 |
| 3 6 7 6 | 2 1 1 1 | 25 21 | 525 | -0.031490 |
| 7 7 3 7 | 1 1 1 1 | 15 23 | 565 | -0.030686 |
| 3 7 7 7 | 2 1 1 1 | 25 23 | 575 | -0.031490 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9897
Printed all single excitations greater than 0.198433
Printed all double excitations greater than 0.024986
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 40.5065 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0614 %
Double Excitation Contribution : 2.9386 %
||T1||/||T2|| : 5.7472
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 2 | 7 | | 0.963221 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 2 1 2 | 1 7 | 151 | 0.043130 |
| 5 1 1 1 | 3 2 2 2 | 9 7 | 159 | -0.050858 |
| 5 1 1 1 | 2 3 2 2 | 8 8 | 183 | 0.036957 |
| 7 1 3 1 | 1 2 1 2 | 15 7 | 165 | -0.052680 |
| 1 1 5 1 | 1 2 1 2 | 17 7 | 167 | -0.052680 |
| 3 1 7 1 | 2 1 1 2 | 25 6 | 150 | -0.041840 |
| 2 5 6 5 | 2 3 1 1 | 23 17 | 423 | 0.038410 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9708
Printed all single excitations greater than 0.197040
Printed all double excitations greater than 0.034284
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2911
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 0.7806412789 21.2423297712
2 0.8246602774 22.4401476506
3 1.4235402239 38.7364999704
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -195.855092795252176
@@ 5 2 -195.811073796801224
@@ 5 3 -195.212193850303436
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.2423 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6325 %
Double Excitation Contribution (+/-): 0.0996 % / 0.2679 %
||T1||/||T2|| : 16.4644
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 | 22 | | 0.701668 |
| 3 7 | 1 1 | 24 | | 0.701668 |
+-----------------------------------------------------------------------------+
| 3 6 7 6 | 2 1 1 1 | 25 21 | (-) 525 | 0.015116 |
| 3 7 7 7 | 2 1 1 1 | 25 23 | (-) 575 | 0.015116 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9925
Printed all single excitations greater than 0.199632
Printed all double excitations greater than 0.012125
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.4401 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5849 %
Double Excitation Contribution (+/-): 0.0969 % / 0.3182 %
||T1||/||T2|| : 15.4896
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 | 22 | | -0.704551 |
| 3 7 | 1 1 | 24 | | 0.704551 |
+-----------------------------------------------------------------------------+
| 3 6 7 6 | 2 1 1 1 | 25 21 | (-) 525 | -0.015440 |
| 3 7 7 7 | 2 1 1 1 | 25 23 | (-) 575 | 0.015440 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9966
Printed all single excitations greater than 0.199585
Printed all double excitations greater than 0.012885
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 38.7365 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2027 %
Double Excitation Contribution (+/-): 0.2370 % / 0.5603 %
||T1||/||T2|| : 11.1547
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 1 | 17 | | 0.273402 |
| 5 1 | 1 2 | 7 | | 0.946529 |
+-----------------------------------------------------------------------------+
| 7 1 3 1 | 1 2 1 2 | 15 7 | (+) 165 | -0.022186 |
| 7 1 3 1 | 1 2 1 2 | 15 7 | (-) 165 | 0.026221 |
| 1 1 5 1 | 1 2 1 2 | 17 7 | (+) 167 | -0.022186 |
| 1 1 5 1 | 1 2 1 2 | 17 7 | (-) 167 | 0.026221 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9864
Printed all single excitations greater than 0.199201
Printed all double excitations greater than 0.017858
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1368
Converging for 3 roots.
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 6
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8617953792 23.4506451725
2 1.2157692202 33.0827633614
3 1.6848008953 45.8457644804
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -195.773938695031575
@@ 6 2 -195.419964853989057
@@ 6 3 -194.950933178845503
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.4506 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8634 %
Double Excitation Contribution : 2.1366 %
||T1||/||T2|| : 6.7677
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 | 14 | | 0.985211 |
+-----------------------------------------------------------------------------+
| 5 5 1 6 | 6 5 2 1 | 12 17 | 412 | -0.030342 |
| 1 5 5 6 | 1 1 1 1 | 17 13 | 317 | -0.032846 |
| 6 5 1 5 | 2 4 2 1 | 4 18 | 802 | -0.032325 |
| 5 5 2 5 | 6 4 1 1 | 10 18 | 808 | -0.064072 |
| 2 5 5 5 | 1 4 1 1 | 12 18 | 810 | -0.045565 |
| 4 5 7 5 | 1 3 1 1 | 19 17 | 798 | -0.030310 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9903
Printed all single excitations greater than 0.197852
Printed all double excitations greater than 0.029235
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 33.0828 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1883 %
Double Excitation Contribution : 1.8117 %
||T1||/||T2|| : 7.3617
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 | 15 | | 0.985146 |
+-----------------------------------------------------------------------------+
| 1 5 6 5 | 2 5 1 1 | 15 19 | 832 | -0.039997 |
| 1 5 6 5 | 4 5 1 1 | 17 19 | 834 | -0.027068 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9863
Printed all single excitations greater than 0.198180
Printed all double excitations greater than 0.026920
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 45.8458 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 17.8260 %
Double Excitation Contribution : 82.1740 %
||T1||/||T2|| : 0.4658
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 1 | 12 | | -0.246602 |
| 5 2 | 1 1 | 5 | | -0.336751 |
+-----------------------------------------------------------------------------+
| 5 5 1 6 | 6 5 2 1 | 12 17 | 412 | 0.703956 |
| 3 5 7 6 | 2 6 1 1 | 25 18 | 450 | 0.184258 |
| 7 5 2 7 | 2 1 1 1 | 4 14 | 1287 | 0.496967 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9750
Printed all single excitations greater than 0.084442
Printed all double excitations greater than 0.181300
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2717
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 0.8520499851 23.1854595117
2 1.1638779699 31.6707306134
3 1.6646117599 45.2963901583
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -195.783684089046176
@@ 6 2 -195.471856104251003
@@ 6 3 -194.971122314314073
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.1855 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4452 %
Double Excitation Contribution (+/-): 0.1175 % / 0.4373 %
||T1||/||T2|| : 13.3882
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 | 14 | | 0.994201 |
+-----------------------------------------------------------------------------+
| 6 5 1 5 | 2 4 2 1 | 4 18 | (-) 802 | 0.017812 |
| 5 5 2 5 | 6 4 1 1 | 10 18 | (-) 808 | 0.026694 |
| 2 5 5 5 | 1 4 1 1 | 12 18 | (+) 810 | -0.016569 |
| 2 5 5 5 | 1 4 1 1 | 12 18 | (-) 810 | 0.023525 |
| 4 5 7 5 | 1 3 1 1 | 19 17 | (-) 798 | 0.015769 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9953
Printed all single excitations greater than 0.199444
Printed all double excitations greater than 0.014897
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 31.6707 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4487 %
Double Excitation Contribution (+/-): 0.1489 % / 0.4024 %
||T1||/||T2|| : 13.4314
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 | 15 | | 0.984852 |
+-----------------------------------------------------------------------------+
| 1 5 6 5 | 2 5 1 1 | 15 19 | (-) 832 | 0.019496 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9850
Printed all single excitations greater than 0.199448
Printed all double excitations greater than 0.014849
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 45.2964 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 23.2696 %
Double Excitation Contribution (+/-): 8.6281 % / 68.1023 %
||T1||/||T2|| : 0.5507
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 1 | 12 | | -0.346889 |
| 5 2 | 1 1 | 5 | | 0.327484 |
+-----------------------------------------------------------------------------+
| 5 5 1 6 | 6 5 2 1 | 12 17 | (-) 412 | -0.556119 |
| 7 5 2 7 | 2 1 1 1 | 4 14 | (+) 1287 | -0.287407 |
| 7 5 2 7 | 2 1 1 1 | 4 14 | (-) 1287 | -0.584447 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9803
Printed all single excitations greater than 0.096477
Printed all double excitations greater than 0.175192
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1368
Converging for 3 roots.
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 7
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8617953792 23.4506451725
2 1.2157692202 33.0827633614
3 1.6848008953 45.8457644804
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -195.773938695031575
@@ 7 2 -195.419964853989086
@@ 7 3 -194.950933178845531
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.4506 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8634 %
Double Excitation Contribution : 2.1366 %
||T1||/||T2|| : 6.7677
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 | 15 | | 0.985211 |
+-----------------------------------------------------------------------------+
| 1 8 5 6 | 2 1 1 1 | 18 13 | 318 | -0.032846 |
| 5 5 1 7 | 1 6 1 1 | 1 19 | 451 | -0.030342 |
| 5 5 3 5 | 2 5 1 1 | 7 19 | 1033 | -0.030310 |
| 5 5 3 5 | 4 5 1 1 | 9 19 | 1035 | -0.032325 |
| 1 5 7 5 | 1 5 1 1 | 15 19 | 1041 | -0.045565 |
| 1 5 7 5 | 3 5 1 1 | 17 19 | 1043 | -0.064072 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9903
Printed all single excitations greater than 0.197852
Printed all double excitations greater than 0.029235
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 33.0828 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1883 %
Double Excitation Contribution : 1.8117 %
||T1||/||T2|| : 7.3617
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 | 16 | | 0.985146 |
+-----------------------------------------------------------------------------+
| 7 6 1 6 | 1 1 1 1 | 1 21 | 1065 | -0.027068 |
| 7 6 1 6 | 1 1 2 1 | 3 21 | 1067 | -0.039997 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9863
Printed all single excitations greater than 0.198180
Printed all double excitations greater than 0.026920
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 45.8458 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 17.8260 %
Double Excitation Contribution : 82.1740 %
||T1||/||T2|| : 0.4658
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 1 | 12 | | -0.246602 |
| 5 3 | 1 1 | 6 | | -0.336751 |
+-----------------------------------------------------------------------------+
| 5 5 1 7 | 1 6 1 1 | 1 19 | 451 | 0.703956 |
| 6 5 2 7 | 1 4 1 1 | 13 17 | 413 | 0.184258 |
| 3 5 6 6 | 1 5 1 1 | 8 17 | 1324 | 0.496967 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9750
Printed all single excitations greater than 0.084442
Printed all double excitations greater than 0.181300
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2717
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 0.8520499851 23.1854595117
2 1.1638779699 31.6707306134
3 1.6646117599 45.2963901583
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -195.783684089046176
@@ 7 2 -195.471856104251003
@@ 7 3 -194.971122314314073
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.1855 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4452 %
Double Excitation Contribution (+/-): 0.1175 % / 0.4373 %
||T1||/||T2|| : 13.3882
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 | 15 | | 0.994201 |
+-----------------------------------------------------------------------------+
| 6 7 1 6 | 1 2 1 1 | 1 9 | (+) 628 | 0.016569 |
| 5 5 3 5 | 2 5 1 1 | 7 19 | (-) 1033 | 0.015769 |
| 5 5 3 5 | 4 5 1 1 | 9 19 | (-) 1035 | 0.017812 |
| 1 5 7 5 | 1 5 1 1 | 15 19 | (-) 1041 | 0.023525 |
| 1 5 7 5 | 3 5 1 1 | 17 19 | (-) 1043 | 0.026694 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9953
Printed all single excitations greater than 0.199444
Printed all double excitations greater than 0.014897
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 31.6707 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4487 %
Double Excitation Contribution (+/-): 0.1489 % / 0.4024 %
||T1||/||T2|| : 13.4314
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 | 16 | | 0.984852 |
+-----------------------------------------------------------------------------+
| 7 6 1 6 | 1 1 2 1 | 3 21 | (-) 1067 | 0.019496 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9850
Printed all single excitations greater than 0.199448
Printed all double excitations greater than 0.014849
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 45.2964 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 23.2696 %
Double Excitation Contribution (+/-): 8.6281 % / 68.1023 %
||T1||/||T2|| : 0.5507
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 1 | 12 | | -0.346889 |
| 5 3 | 1 1 | 6 | | 0.327484 |
+-----------------------------------------------------------------------------+
| 5 5 1 7 | 1 6 1 1 | 1 19 | (-) 451 | -0.556119 |
| 6 5 2 7 | 1 4 1 1 | 13 17 | (+) 413 | 0.287407 |
| 3 5 6 6 | 1 5 1 1 | 8 17 | (-) 1324 | -0.584447 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9803
Printed all single excitations greater than 0.096477
Printed all double excitations greater than 0.175192
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1272
Converging for 3 roots.
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 8
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8553615071 23.2755706086
2 0.8569756302 23.3194931327
3 1.7657229155 48.0477646618
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -195.780372567066991
@@ 8 2 -195.778758443956860
@@ 8 3 -194.870011158691597
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.2756 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5336 %
Double Excitation Contribution : 1.4664 %
||T1||/||T2|| : 8.1972
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 | 10 | | 0.701432 |
| 3 6 | 1 1 | 8 | | 0.701428 |
+-----------------------------------------------------------------------------+
| 8 5 1 5 | 1 4 2 1 | 2 18 | 1186 | -0.031920 |
| 3 6 6 6 | 1 2 1 1 | 8 22 | 1236 | -0.031920 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9930
Printed all single excitations greater than 0.198528
Printed all double excitations greater than 0.024219
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.3195 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5695 %
Double Excitation Contribution : 1.4305 %
||T1||/||T2|| : 8.3011
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 | 10 | | -0.701437 |
| 3 6 | 1 1 | 8 | | 0.701436 |
+-----------------------------------------------------------------------------+
| 8 5 1 5 | 1 4 2 1 | 2 18 | 1186 | -0.031702 |
| 3 6 6 6 | 1 2 1 1 | 8 22 | 1236 | 0.031702 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9930
Printed all single excitations greater than 0.198564
Printed all double excitations greater than 0.023920
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 48.0478 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0184 %
Double Excitation Contribution : 99.9816 %
||T1||/||T2|| : 0.0136
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 | 10 | | 0.009145 |
| 3 6 | 1 1 | 8 | | -0.009145 |
+-----------------------------------------------------------------------------+
| 1 5 6 7 | 1 1 1 1 | 14 14 | 536 | -0.701367 |
| 3 5 5 6 | 2 3 1 1 | 13 15 | 915 | 0.701384 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9920
Printed all single excitations greater than 0.002716
Printed all double excitations greater than 0.199982
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2533
Converging for 3 roots.
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 8
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8246584135 22.4400969319
2 0.8591865110 23.3796542602
3 1.7518921605 47.6714106735
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -195.811075660677716
@@ 8 2 -195.776547563136376
@@ 8 3 -194.883841913694710
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.4401 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5849 %
Double Excitation Contribution (+/-): 0.0968 % / 0.3183 %
||T1||/||T2|| : 15.4886
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 | 10 | | 0.704551 |
| 3 6 | 1 1 | 8 | | 0.704551 |
+-----------------------------------------------------------------------------+
| 8 5 1 5 | 1 4 2 1 | 2 18 | (-) 1186 | 0.014780 |
| 3 6 6 6 | 1 2 1 1 | 8 22 | (-) 1236 | 0.014780 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9966
Printed all single excitations greater than 0.199584
Printed all double excitations greater than 0.012886
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.3797 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5482 %
Double Excitation Contribution (+/-): 0.1071 % / 0.3446 %
||T1||/||T2|| : 14.8443
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 | 10 | | -0.704911 |
| 3 6 | 1 1 | 8 | | 0.704911 |
+-----------------------------------------------------------------------------+
| 8 5 1 5 | 1 4 2 1 | 2 18 | (-) 1186 | 0.014922 |
| 3 6 6 6 | 1 2 1 1 | 8 22 | (-) 1236 | -0.014922 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9971
Printed all single excitations greater than 0.199548
Printed all double excitations greater than 0.013443
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 47.6714 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0070 %
Double Excitation Contribution (+/-): 0.0737 % / 99.9192 %
||T1||/||T2|| : 0.0084
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 | 10 | | -0.005127 |
| 3 6 | 1 1 | 8 | | -0.005127 |
| 6 3 | 1 1 | 5 | | -0.002899 |
| 7 2 | 1 1 | 3 | | -0.002899 |
+-----------------------------------------------------------------------------+
| 1 5 6 7 | 1 1 1 1 | 14 14 | (-) 536 | 0.700710 |
| 3 5 5 6 | 2 3 1 1 | 13 15 | (-) 915 | 0.700710 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9910
Printed all single excitations greater than 0.001679
Printed all double excitations greater than 0.199993
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 24
Number of t2 amplitudes : 1517
Total number of amplitudes in ccsd : 1541
Iter. 1: Coupled cluster RSTAR energy : -196.6357340741851658
Iter. 1: Coupled cluster CC3 energy : -196.6391407842755541
Iter. 2: Coupled cluster CC3 energy : -196.6389979187378572
Iter. 3: Coupled cluster CC3 energy : -196.6390268796953080
Iter. 4: Coupled cluster CC3 energy : -196.6390294057565882
Iter. 5: Coupled cluster CC3 energy : -196.6390291062028552
Iter. 6: Coupled cluster CC3 energy : -196.6390291381434281
Iter. 7: Coupled cluster CC3 energy : -196.6390291431544028
CC3 energy converged to within 0.10D-07 is -196.639029143154
Final 2-norm of the CC vector function: 2.43738471D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -196.3025121386
Total RSTAR energy: -196.6357340742
Total CC3 energy: -196.6390291432
+--------------------------------------------+
! 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: 1541
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= 1.616771
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.2828750182 34.9088050134
2 1.4371612803 39.1071477709
3 1.5018143460 40.8664471817
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -195.356154124961762
@@ 1 2 -195.201867862819228
@@ 1 3 -195.137214797128934
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 34.9088 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7893 %
Double Excitation Contribution : 1.2107 %
||T1||/||T2|| : 9.0332
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 | 21 | | -0.700926 |
| 7 7 | 1 1 | 23 | | 0.700926 |
+-----------------------------------------------------------------------------+
| 6 6 6 6 | 1 1 1 1 | 21 21 | 231 | 0.024430 |
| 7 7 7 7 | 1 1 1 1 | 23 23 | 276 | -0.024430 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9919
Printed all single excitations greater than 0.198786
Printed all double excitations greater than 0.022006
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 39.1071 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9110 %
Double Excitation Contribution : 4.0890 %
||T1||/||T2|| : 4.8431
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 6 | | -0.247163 |
| 5 5 | 1 1 | 15 | | -0.421092 |
| 6 6 | 1 1 | 21 | | 0.586089 |
| 7 7 | 1 1 | 23 | | 0.586089 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | 0.093427 |
| 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | 0.093427 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9710
Printed all single excitations greater than 0.195868
Printed all double excitations greater than 0.040443
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 40.8664 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0045 %
Double Excitation Contribution : 99.9955 %
||T1||/||T2|| : 0.0067
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 21 | | -0.004361 |
| 7 7 | 1 1 | 23 | | 0.004361 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | 0.655366 |
| 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | -0.655366 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9268
Printed all single excitations greater than 0.002000
Printed all double excitations greater than 0.199996
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= 1.501814
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.282879 34.908906
2 1.437396 39.113538
3 1.507867 41.031152
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= 1.507867
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.282879 34.908918
2 1.437391 39.113399
3 1.507559 41.022758
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= 1.507559
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.282879 34.908917
2 1.437391 39.113406
3 1.507574 41.023167
Converged root to diff. -0.000015 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -195.131455442746557
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 34.9089 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7905 %
Double Excitation Contribution : 1.2095 %
||T1||/||T2|| : 9.0377
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 | 21 | | -0.700930 |
| 7 7 | 1 1 | 23 | | 0.700930 |
+-----------------------------------------------------------------------------+
| 6 6 6 6 | 1 1 1 1 | 21 21 | 231 | 0.024416 |
| 7 7 7 7 | 1 1 1 1 | 23 23 | 276 | -0.024416 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9919
Printed all single excitations greater than 0.198787
Printed all double excitations greater than 0.021995
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 39.1134 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1058 %
Double Excitation Contribution : 3.8942 %
||T1||/||T2|| : 4.9678
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 6 | | -0.247981 |
| 5 5 | 1 1 | 15 | | -0.420575 |
| 6 6 | 1 1 | 21 | | 0.586855 |
| 7 7 | 1 1 | 23 | | 0.586855 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | 0.088859 |
| 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | 0.088859 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9711
Printed all single excitations greater than 0.196067
Printed all double excitations greater than 0.039468
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 41.0232 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0052 %
Double Excitation Contribution : 99.9948 %
||T1||/||T2|| : 0.0072
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 | 21 | | -0.004756 |
| 7 7 | 1 1 | 23 | | 0.004756 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | 0.654838 |
| 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | -0.654838 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9261
Printed all single excitations greater than 0.002000
Printed all double excitations greater than 0.199995
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= 1.437391
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.282880 34.908953
2 1.437513 39.116709
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= 1.437513
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.282880 34.908953
2 1.437513 39.116706
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -195.201516591051501
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 34.9090 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7912 %
Double Excitation Contribution : 1.2088 %
||T1||/||T2|| : 9.0404
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 | 21 | | -0.700933 |
| 7 7 | 1 1 | 23 | | 0.700933 |
+-----------------------------------------------------------------------------+
| 6 6 6 6 | 1 1 1 1 | 21 21 | 231 | 0.024403 |
| 7 7 7 7 | 1 1 1 1 | 23 23 | 276 | -0.024403 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9919
Printed all single excitations greater than 0.198788
Printed all double excitations greater than 0.021989
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 39.1167 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1987 %
Double Excitation Contribution : 3.8013 %
||T1||/||T2|| : 5.0306
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 6 | | -0.248348 |
| 5 5 | 1 1 | 15 | | -0.420350 |
| 6 6 | 1 1 | 21 | | 0.587217 |
| 7 7 | 1 1 | 23 | | 0.587217 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | 0.086599 |
| 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | 0.086599 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9711
Printed all single excitations greater than 0.196162
Printed all double excitations greater than 0.038994
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.282880
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.282886 34.909102
Converged root to diff. -0.000005 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -195.356143209930224
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 34.9091 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7927 %
Double Excitation Contribution : 1.2073 %
||T1||/||T2|| : 9.0460
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 | 21 | | -0.700939 |
| 7 7 | 1 1 | 23 | | 0.700939 |
+-----------------------------------------------------------------------------+
| 6 6 6 6 | 1 1 1 1 | 21 21 | 231 | 0.024382 |
| 7 7 7 7 | 1 1 1 1 | 23 23 | 276 | -0.024382 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9919
Printed all single excitations greater than 0.198789
Printed all double excitations greater than 0.021975
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3058
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= 1.498964
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.1690151135 31.8105194001
2 1.2303610574 33.4798274489
3 1.5039350017 40.9241531581
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -195.470014029675070
@@ 1 2 -195.408668085790026
@@ 1 3 -195.135094141452100
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 31.8105 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.7053 %
Double Excitation Contribution (+/-): 0.1204 % / 0.1744 %
||T1||/||T2|| : 18.3929
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 | 21 | | 0.681497 |
| 7 7 | 1 1 | 23 | | 0.681497 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 23 21 | (+) 274 | -0.013755 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9639
Printed all single excitations greater than 0.199705
Printed all double excitations greater than 0.010858
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 33.4798 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6115 %
Double Excitation Contribution (+/-): 0.1012 % / 0.2873 %
||T1||/||T2|| : 16.0118
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 | 21 | | 0.700356 |
| 7 7 | 1 1 | 23 | | -0.700356 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 23 21 | (-) 274 | -0.017578 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9906
Printed all single excitations greater than 0.199611
Printed all double excitations greater than 0.012466
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 40.9242 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0483 %
Double Excitation Contribution (+/-): 0.2428 % / 0.7089 %
||T1||/||T2|| : 10.2019
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 6 | | 0.481312 |
| 5 5 | 1 1 | 15 | | 0.838076 |
+-----------------------------------------------------------------------------+
| 6 5 6 5 | 1 1 1 1 | 21 15 | (-) 225 | -0.026585 |
| 7 5 7 5 | 1 1 1 1 | 23 15 | (-) 268 | -0.026585 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9672
Printed all single excitations greater than 0.199046
Printed all double excitations greater than 0.019511
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= 1.503935
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.169017 31.810566
2 1.230362 33.479854
3 1.503945 40.924416
Converged root to diff. -0.000010 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -195.135084467435831
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 31.8106 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.7053 %
Double Excitation Contribution (+/-): 0.1204 % / 0.1744 %
||T1||/||T2|| : 18.3929
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 | 21 | | 0.681497 |
| 7 7 | 1 1 | 23 | | 0.681497 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 23 21 | (+) 274 | -0.013755 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9639
Printed all single excitations greater than 0.199705
Printed all double excitations greater than 0.010858
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 33.4799 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6115 %
Double Excitation Contribution (+/-): 0.1012 % / 0.2873 %
||T1||/||T2|| : 16.0118
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 | 21 | | 0.700356 |
| 7 7 | 1 1 | 23 | | -0.700356 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 23 21 | (-) 274 | -0.017578 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9906
Printed all single excitations greater than 0.199611
Printed all double excitations greater than 0.012466
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 40.9244 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0483 %
Double Excitation Contribution (+/-): 0.2428 % / 0.7089 %
||T1||/||T2|| : 10.2019
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 6 | | 0.481312 |
| 5 5 | 1 1 | 15 | | 0.838076 |
+-----------------------------------------------------------------------------+
| 6 5 6 5 | 1 1 1 1 | 21 15 | (-) 225 | -0.026585 |
| 7 5 7 5 | 1 1 1 1 | 23 15 | (-) 268 | -0.026585 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9672
Printed all single excitations greater than 0.199046
Printed all double excitations greater than 0.019511
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= 1.230362
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.168959 31.809003
2 1.230355 33.479653
Converged root to diff. 0.000007 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -195.408674493523819
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 31.8090 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.7061 %
Double Excitation Contribution (+/-): 0.1200 % / 0.1739 %
||T1||/||T2|| : 18.4187
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 | 21 | | 0.681476 |
| 7 7 | 1 1 | 23 | | 0.681476 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 23 21 | (+) 274 | -0.013712 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9638
Printed all single excitations greater than 0.199706
Printed all double excitations greater than 0.010843
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 33.4797 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6124 %
Double Excitation Contribution (+/-): 0.1009 % / 0.2867 %
||T1||/||T2|| : 16.0309
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 | 21 | | 0.700360 |
| 7 7 | 1 1 | 23 | | -0.700360 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 23 21 | (-) 274 | -0.017548 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9906
Printed all single excitations greater than 0.199612
Printed all double excitations greater than 0.012452
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.168959
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.168941 31.808501
Converged root to diff. 0.000018 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -195.470088217518537
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 31.8085 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.7061 %
Double Excitation Contribution (+/-): 0.1200 % / 0.1739 %
||T1||/||T2|| : 18.4187
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 | 21 | | 0.681476 |
| 7 7 | 1 1 | 23 | | 0.681476 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 23 21 | (+) 274 | -0.013712 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9638
Printed all single excitations greater than 0.199706
Printed all double excitations greater than 0.010843
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1368
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= 1.856427
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7023337550 19.1114736507
2 1.6723619144 45.5072825907
3 1.7244232507 46.9239436154
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -195.936695388163002
@@ 2 2 -194.966667228758240
@@ 2 3 -194.914605892452755
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.1115 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3230 %
Double Excitation Contribution : 2.6770 %
||T1||/||T2|| : 6.0295
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 | 13 | | 0.985032 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 5 2 1 1 | 9 16 | 294 | -0.037336 |
| 1 5 2 5 | 1 3 1 1 | 5 17 | 309 | -0.072933 |
| 1 5 2 5 | 3 3 1 1 | 7 17 | 311 | -0.058376 |
| 5 5 6 5 | 2 2 1 1 | 14 16 | 299 | -0.033801 |
| 5 5 6 5 | 6 2 1 1 | 18 16 | 303 | -0.061016 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9926
Printed all single excitations greater than 0.197305
Printed all double excitations greater than 0.032723
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 45.5073 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0192 %
Double Excitation Contribution : 2.9808 %
||T1||/||T2|| : 5.7051
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 3 | | 0.973581 |
+-----------------------------------------------------------------------------+
| 6 1 5 1 | 2 4 1 1 | 12 4 | 69 | -0.037389 |
| 5 1 6 1 | 5 3 1 1 | 17 3 | 55 | 0.050973 |
| 5 1 6 1 | 2 4 1 1 | 14 4 | 71 | -0.036181 |
| 5 7 2 3 | 4 2 1 1 | 8 16 | 958 | 0.035573 |
| 2 7 5 3 | 2 2 1 1 | 13 16 | 963 | 0.035897 |
| 1 7 6 3 | 4 1 1 1 | 17 15 | 948 | 0.042374 |
| 1 7 6 3 | 2 2 1 1 | 15 16 | 965 | 0.036262 |
| 5 1 2 5 | 1 3 1 1 | 5 19 | 1012 | -0.059952 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9810
Printed all single excitations greater than 0.196997
Printed all double excitations greater than 0.034530
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 46.9239 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.5406 %
Double Excitation Contribution : 99.4594 %
||T1||/||T2|| : 0.0737
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 5 | | -0.042532 |
| 2 1 | 1 2 | 3 | | 0.057480 |
+-----------------------------------------------------------------------------+
| 5 1 2 5 | 1 3 1 1 | 5 19 | 1012 | 0.610512 |
| 6 4 3 6 | 1 1 1 1 | 5 14 | 1288 | 0.738052 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9605
Printed all single excitations greater than 0.014705
Printed all double excitations greater than 0.199459
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= 1.724423
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.702002 19.102442
2 1.672296 45.505492
3 1.728345 47.030652
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= 1.728345
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.702012 19.102723
2 1.672298 45.505557
3 1.728238 47.027750
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= 1.728238
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.702012 19.102716
2 1.672298 45.505555
3 1.728241 47.027829
Converged root to diff. -0.000003 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -194.910788168005325
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.1027 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3362 %
Double Excitation Contribution : 2.6638 %
||T1||/||T2|| : 6.0449
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 13 | | 0.985100 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 5 2 1 1 | 9 16 | 294 | -0.037195 |
| 1 5 2 5 | 1 3 1 1 | 5 17 | 309 | -0.072708 |
| 1 5 2 5 | 3 3 1 1 | 7 17 | 311 | -0.058147 |
| 5 5 6 5 | 2 2 1 1 | 14 16 | 299 | -0.033722 |
| 5 5 6 5 | 6 2 1 1 | 18 16 | 303 | -0.060789 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9926
Printed all single excitations greater than 0.197318
Printed all double excitations greater than 0.032642
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 45.5056 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0618 %
Double Excitation Contribution : 2.9382 %
||T1||/||T2|| : 5.7476
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 3 | | 0.973814 |
+-----------------------------------------------------------------------------+
| 6 1 5 1 | 2 4 1 1 | 12 4 | 69 | -0.037306 |
| 5 1 6 1 | 5 3 1 1 | 17 3 | 55 | 0.050948 |
| 5 1 6 1 | 2 4 1 1 | 14 4 | 71 | -0.036118 |
| 5 7 2 3 | 4 2 1 1 | 8 16 | 958 | 0.035564 |
| 2 7 5 3 | 2 2 1 1 | 13 16 | 963 | 0.035888 |
| 1 7 6 3 | 4 1 1 1 | 17 15 | 948 | 0.042365 |
| 1 7 6 3 | 2 2 1 1 | 15 16 | 965 | 0.036253 |
| 5 1 2 5 | 1 3 1 1 | 5 19 | 1012 | -0.057681 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9811
Printed all single excitations greater than 0.197040
Printed all double excitations greater than 0.034282
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 47.0278 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.5159 %
Double Excitation Contribution : 99.4841 %
||T1||/||T2|| : 0.0720
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 5 | | -0.044209 |
| 2 1 | 1 2 | 3 | | 0.053955 |
+-----------------------------------------------------------------------------+
| 5 1 2 5 | 1 3 1 1 | 5 19 | 1012 | 0.613031 |
| 6 4 3 6 | 1 1 1 1 | 5 14 | 1288 | 0.736072 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9605
Printed all single excitations greater than 0.014365
Printed all double excitations greater than 0.199483
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= 1.672298
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.701881 19.099163
2 1.672271 45.504821
Converged root to diff. 0.000027 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -194.966757683934617
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.0992 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3410 %
Double Excitation Contribution : 2.6590 %
||T1||/||T2|| : 6.0505
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 | 13 | | 0.985125 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 5 2 1 1 | 9 16 | 294 | -0.037148 |
| 1 5 2 5 | 1 3 1 1 | 5 17 | 309 | -0.072628 |
| 1 5 2 5 | 3 3 1 1 | 7 17 | 311 | -0.058068 |
| 5 5 6 5 | 2 2 1 1 | 14 16 | 299 | -0.033692 |
| 5 5 6 5 | 6 2 1 1 | 18 16 | 303 | -0.060711 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9926
Printed all single excitations greater than 0.197323
Printed all double excitations greater than 0.032613
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 45.5048 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0759 %
Double Excitation Contribution : 2.9241 %
||T1||/||T2|| : 5.7619
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 3 | | 0.973890 |
+-----------------------------------------------------------------------------+
| 6 1 5 1 | 2 4 1 1 | 12 4 | 69 | -0.037275 |
| 5 1 6 1 | 5 3 1 1 | 17 3 | 55 | 0.050936 |
| 5 1 6 1 | 2 4 1 1 | 14 4 | 71 | -0.036090 |
| 5 7 2 3 | 4 2 1 1 | 8 16 | 958 | 0.035560 |
| 2 7 5 3 | 2 2 1 1 | 13 16 | 963 | 0.035883 |
| 1 7 6 3 | 4 1 1 1 | 17 15 | 948 | 0.042360 |
| 1 7 6 3 | 2 2 1 1 | 15 16 | 965 | 0.036249 |
| 5 1 2 5 | 1 3 1 1 | 5 19 | 1012 | -0.056957 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9811
Printed all single excitations greater than 0.197054
Printed all double excitations greater than 0.034200
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.701881
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.700143 19.051849
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.700143
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.700140 19.051776
Converged root to diff. 0.000003 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -195.938889252832013
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.0518 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4133 %
Double Excitation Contribution : 2.5867 %
||T1||/||T2|| : 6.1368
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 | 13 | | 0.985499 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 5 2 1 1 | 9 16 | 294 | -0.036392 |
| 1 5 2 5 | 1 3 1 1 | 5 17 | 309 | -0.071340 |
| 1 5 2 5 | 3 3 1 1 | 7 17 | 311 | -0.056808 |
| 5 5 6 5 | 2 2 1 1 | 14 16 | 299 | -0.033267 |
| 5 5 6 5 | 6 2 1 1 | 18 16 | 303 | -0.059487 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9927
Printed all single excitations greater than 0.197396
Printed all double excitations greater than 0.032166
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2717
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= 1.822321
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6695658665 18.2198140484
2 1.6344946395 44.4768616255
3 1.6970074278 46.1779211247
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -195.969463276611094
@@ 2 2 -195.004534503618032
@@ 2 3 -194.942021715366593
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.2198 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2208 %
Double Excitation Contribution (+/-): 0.2017 % / 0.5775 %
||T1||/||T2|| : 11.2843
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 | 13 | | 0.992886 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 5 2 1 1 | 9 16 | (-) 294 | 0.018473 |
| 1 5 2 5 | 1 3 1 1 | 5 17 | (-) 309 | 0.035106 |
| 1 5 2 5 | 3 3 1 1 | 7 17 | (+) 311 | -0.025116 |
| 1 5 2 5 | 3 3 1 1 | 7 17 | (-) 311 | 0.029544 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9944
Printed all single excitations greater than 0.199219
Printed all double excitations greater than 0.017655
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 44.4769 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2313 %
Double Excitation Contribution (+/-): 0.1307 % / 0.6380 %
||T1||/||T2|| : 11.3618
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 3 | | 0.973027 |
+-----------------------------------------------------------------------------+
| 6 1 5 1 | 2 4 1 1 | 12 4 | (-) 69 | 0.019901 |
| 5 1 6 1 | 2 4 1 1 | 14 4 | (-) 71 | 0.018275 |
| 5 7 2 3 | 4 2 1 1 | 8 16 | (-) 958 | -0.018492 |
| 2 7 5 3 | 2 2 1 1 | 13 16 | (-) 963 | -0.017647 |
| 1 7 6 3 | 2 2 1 1 | 15 16 | (-) 965 | -0.017781 |
| 5 1 2 5 | 1 3 1 1 | 5 19 | (-) 1012 | -0.025824 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9742
Printed all single excitations greater than 0.199230
Printed all double excitations greater than 0.017535
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 46.1779 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.1344 %
Double Excitation Contribution (+/-): 53.3436 % / 44.5220 %
||T1||/||T2|| : 0.1477
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 5 | | 0.126160 |
| 2 1 | 1 2 | 3 | | 0.069455 |
+-----------------------------------------------------------------------------+
| 5 1 2 5 | 1 3 1 1 | 5 19 | (-) 1012 | 0.496726 |
| 5 1 2 5 | 3 3 1 1 | 7 19 | (+) 1014 | 0.715139 |
| 5 1 2 5 | 3 3 1 1 | 7 19 | (-) 1014 | 0.324861 |
| 6 4 3 6 | 1 1 1 1 | 5 14 | (-) 1288 | -0.253189 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9739
Printed all single excitations greater than 0.029219
Printed all double excitations greater than 0.197854
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= 1.697007
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.669244 18.211063
2 1.634427 44.475034
3 1.700588 46.275354
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= 1.700588
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.669256 18.211379
2 1.634431 44.475125
3 1.700490 46.272692
Converged root to diff. 0.000098 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -194.938538936171028
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.2114 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2244 %
Double Excitation Contribution (+/-): 0.2007 % / 0.5749 %
||T1||/||T2|| : 11.3108
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 | 13 | | 0.992906 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 5 2 1 1 | 9 16 | (-) 294 | 0.018405 |
| 1 5 2 5 | 1 3 1 1 | 5 17 | (-) 309 | 0.035000 |
| 1 5 2 5 | 3 3 1 1 | 7 17 | (+) 311 | -0.025010 |
| 1 5 2 5 | 3 3 1 1 | 7 17 | (-) 311 | 0.029442 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9944
Printed all single excitations greater than 0.199223
Printed all double excitations greater than 0.017614
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 44.4751 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2383 %
Double Excitation Contribution (+/-): 0.1302 % / 0.6315 %
||T1||/||T2|| : 11.4144
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 3 | | 0.973081 |
+-----------------------------------------------------------------------------+
| 6 1 5 1 | 2 4 1 1 | 12 4 | (-) 69 | 0.019858 |
| 5 1 6 1 | 2 4 1 1 | 14 4 | (-) 71 | 0.018238 |
| 5 7 2 3 | 4 2 1 1 | 8 16 | (-) 958 | -0.018478 |
| 2 7 5 3 | 2 2 1 1 | 13 16 | (-) 963 | -0.017641 |
| 1 7 6 3 | 2 2 1 1 | 15 16 | (-) 965 | -0.017773 |
| 5 1 2 5 | 1 3 1 1 | 5 19 | (-) 1012 | -0.025034 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9743
Printed all single excitations greater than 0.199237
Printed all double excitations greater than 0.017455
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 46.2727 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.2156 %
Double Excitation Contribution (+/-): 52.4812 % / 45.3032 %
||T1||/||T2|| : 0.1505
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 5 | | 0.130683 |
| 2 1 | 1 2 | 3 | | 0.066785 |
+-----------------------------------------------------------------------------+
| 5 1 2 5 | 1 3 1 1 | 5 19 | (-) 1012 | 0.501979 |
| 5 1 2 5 | 3 3 1 1 | 7 19 | (+) 1014 | 0.709202 |
| 5 1 2 5 | 3 3 1 1 | 7 19 | (-) 1014 | 0.321335 |
| 6 4 3 6 | 1 1 1 1 | 5 14 | (-) 1288 | -0.261696 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9738
Printed all single excitations greater than 0.029770
Printed all double excitations greater than 0.197772
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= 1.634431
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.669095 18.207011
2 1.634397 44.474196
Converged root to diff. 0.000034 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -195.004632470775221
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.2070 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2260 %
Double Excitation Contribution (+/-): 0.2003 % / 0.5737 %
||T1||/||T2|| : 11.3228
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 | 13 | | 0.992916 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 5 2 1 1 | 9 16 | (-) 294 | 0.018377 |
| 1 5 2 5 | 1 3 1 1 | 5 17 | (-) 309 | 0.034954 |
| 1 5 2 5 | 3 3 1 1 | 7 17 | (+) 311 | -0.024966 |
| 1 5 2 5 | 3 3 1 1 | 7 17 | (-) 311 | 0.029398 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9944
Printed all single excitations greater than 0.199225
Printed all double excitations greater than 0.017595
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 44.4742 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2393 %
Double Excitation Contribution (+/-): 0.1300 % / 0.6307 %
||T1||/||T2|| : 11.4215
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 3 | | 0.973091 |
+-----------------------------------------------------------------------------+
| 6 1 5 1 | 2 4 1 1 | 12 4 | (-) 69 | 0.019845 |
| 5 1 6 1 | 2 4 1 1 | 14 4 | (-) 71 | 0.018226 |
| 5 7 2 3 | 4 2 1 1 | 8 16 | (-) 958 | -0.018470 |
| 2 7 5 3 | 2 2 1 1 | 13 16 | (-) 963 | -0.017636 |
| 1 7 6 3 | 2 2 1 1 | 15 16 | (-) 965 | -0.017768 |
| 5 1 2 5 | 1 3 1 1 | 5 19 | (-) 1012 | -0.024998 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9743
Printed all single excitations greater than 0.199238
Printed all double excitations greater than 0.017444
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.669095
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.667328 18.158919
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.667328
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.667325 18.158825
Converged root to diff. 0.000003 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -195.971704587781090
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.1588 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2468 %
Double Excitation Contribution (+/-): 0.1948 % / 0.5584 %
||T1||/||T2|| : 11.4791
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 | 13 | | 0.993031 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 5 2 1 1 | 9 16 | (-) 294 | 0.017993 |
| 1 5 2 5 | 1 3 1 1 | 5 17 | (-) 309 | 0.034313 |
| 1 5 2 5 | 3 3 1 1 | 7 17 | (+) 311 | -0.024376 |
| 1 5 2 5 | 3 3 1 1 | 7 17 | (-) 311 | 0.028804 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9945
Printed all single excitations greater than 0.199245
Printed all double excitations greater than 0.017357
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1368
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= 1.856427
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7023337550 19.1114736507
2 1.6723619144 45.5072825907
3 1.7244232507 46.9239436154
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -195.936695388163002
@@ 3 2 -194.966667228758268
@@ 3 3 -194.914605892452727
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.1115 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3230 %
Double Excitation Contribution : 2.6770 %
||T1||/||T2|| : 6.0295
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 | 14 | | 0.985032 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 2 4 1 1 | 2 18 | 325 | -0.033801 |
| 3 5 1 5 | 2 4 2 1 | 4 18 | 327 | -0.061016 |
| 1 5 3 5 | 5 4 1 1 | 10 18 | 333 | -0.058376 |
| 7 5 5 5 | 2 4 1 1 | 12 18 | 335 | -0.072933 |
| 5 5 7 5 | 1 3 1 1 | 14 17 | 318 | -0.037336 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9926
Printed all single excitations greater than 0.197305
Printed all double excitations greater than 0.032723
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 45.5073 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0192 %
Double Excitation Contribution : 2.9808 %
||T1||/||T2|| : 5.7051
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 3 | | 0.973581 |
+-----------------------------------------------------------------------------+
| 7 1 5 1 | 2 4 1 1 | 12 4 | 69 | -0.036181 |
| 5 1 7 1 | 4 3 1 1 | 17 3 | 55 | 0.050973 |
| 5 1 7 1 | 1 4 1 1 | 14 4 | 71 | -0.037389 |
| 5 7 3 3 | 3 2 1 1 | 8 16 | 958 | 0.035573 |
| 3 7 5 3 | 2 2 1 1 | 13 16 | 963 | 0.036262 |
| 1 7 7 3 | 3 1 1 1 | 17 15 | 948 | 0.042374 |
| 1 7 7 3 | 1 2 1 1 | 15 16 | 965 | 0.035897 |
| 3 1 5 5 | 2 4 1 1 | 13 20 | 1039 | -0.059952 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9810
Printed all single excitations greater than 0.196997
Printed all double excitations greater than 0.034530
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 46.9239 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.5406 %
Double Excitation Contribution : 99.4594 %
||T1||/||T2|| : 0.0737
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 6 | | -0.042532 |
| 3 1 | 1 2 | 3 | | 0.057480 |
+-----------------------------------------------------------------------------+
| 3 1 5 5 | 2 4 1 1 | 13 20 | 1039 | 0.610512 |
| 3 1 6 6 | 2 4 1 1 | 9 17 | 1325 | 0.738052 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9605
Printed all single excitations greater than 0.014705
Printed all double excitations greater than 0.199459
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= 1.724423
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.702002 19.102442
2 1.672296 45.505492
3 1.728345 47.030652
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= 1.728345
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.702012 19.102723
2 1.672298 45.505557
3 1.728238 47.027750
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= 1.728238
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.702012 19.102716
2 1.672298 45.505555
3 1.728241 47.027829
Converged root to diff. -0.000003 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -194.910788168005325
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.1027 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3362 %
Double Excitation Contribution : 2.6638 %
||T1||/||T2|| : 6.0449
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 14 | | 0.985100 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 2 4 1 1 | 2 18 | 325 | -0.033722 |
| 3 5 1 5 | 2 4 2 1 | 4 18 | 327 | -0.060789 |
| 1 5 3 5 | 5 4 1 1 | 10 18 | 333 | -0.058147 |
| 7 5 5 5 | 2 4 1 1 | 12 18 | 335 | -0.072708 |
| 5 5 7 5 | 1 3 1 1 | 14 17 | 318 | -0.037195 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9926
Printed all single excitations greater than 0.197318
Printed all double excitations greater than 0.032642
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 45.5056 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0618 %
Double Excitation Contribution : 2.9382 %
||T1||/||T2|| : 5.7476
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 3 | | 0.973814 |
+-----------------------------------------------------------------------------+
| 7 1 5 1 | 2 4 1 1 | 12 4 | 69 | -0.036118 |
| 5 1 7 1 | 4 3 1 1 | 17 3 | 55 | 0.050948 |
| 5 1 7 1 | 1 4 1 1 | 14 4 | 71 | -0.037306 |
| 5 7 3 3 | 3 2 1 1 | 8 16 | 958 | 0.035564 |
| 3 7 5 3 | 2 2 1 1 | 13 16 | 963 | 0.036253 |
| 1 7 7 3 | 3 1 1 1 | 17 15 | 948 | 0.042365 |
| 1 7 7 3 | 1 2 1 1 | 15 16 | 965 | 0.035888 |
| 3 1 5 5 | 2 4 1 1 | 13 20 | 1039 | -0.057681 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9811
Printed all single excitations greater than 0.197040
Printed all double excitations greater than 0.034282
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 47.0278 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.5159 %
Double Excitation Contribution : 99.4841 %
||T1||/||T2|| : 0.0720
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 6 | | -0.044209 |
| 3 1 | 1 2 | 3 | | 0.053955 |
+-----------------------------------------------------------------------------+
| 3 1 5 5 | 2 4 1 1 | 13 20 | 1039 | 0.613031 |
| 3 1 6 6 | 2 4 1 1 | 9 17 | 1325 | 0.736072 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9605
Printed all single excitations greater than 0.014365
Printed all double excitations greater than 0.199483
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= 1.672298
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.701881 19.099163
2 1.672271 45.504821
Converged root to diff. 0.000027 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -194.966757683934617
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.0992 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3410 %
Double Excitation Contribution : 2.6590 %
||T1||/||T2|| : 6.0505
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 | 14 | | 0.985125 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 2 4 1 1 | 2 18 | 325 | -0.033692 |
| 3 5 1 5 | 2 4 2 1 | 4 18 | 327 | -0.060711 |
| 1 5 3 5 | 5 4 1 1 | 10 18 | 333 | -0.058068 |
| 7 5 5 5 | 2 4 1 1 | 12 18 | 335 | -0.072628 |
| 5 5 7 5 | 1 3 1 1 | 14 17 | 318 | -0.037148 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9926
Printed all single excitations greater than 0.197323
Printed all double excitations greater than 0.032613
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 45.5048 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0759 %
Double Excitation Contribution : 2.9241 %
||T1||/||T2|| : 5.7619
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 3 | | 0.973890 |
+-----------------------------------------------------------------------------+
| 7 1 5 1 | 2 4 1 1 | 12 4 | 69 | -0.036090 |
| 5 1 7 1 | 4 3 1 1 | 17 3 | 55 | 0.050936 |
| 5 1 7 1 | 1 4 1 1 | 14 4 | 71 | -0.037275 |
| 5 7 3 3 | 3 2 1 1 | 8 16 | 958 | 0.035560 |
| 3 7 5 3 | 2 2 1 1 | 13 16 | 963 | 0.036249 |
| 1 7 7 3 | 3 1 1 1 | 17 15 | 948 | 0.042360 |
| 1 7 7 3 | 1 2 1 1 | 15 16 | 965 | 0.035883 |
| 3 1 5 5 | 2 4 1 1 | 13 20 | 1039 | -0.056957 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9811
Printed all single excitations greater than 0.197054
Printed all double excitations greater than 0.034200
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.701881
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.700143 19.051849
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.700143
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.700140 19.051776
Converged root to diff. 0.000003 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -195.938889252832041
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.0518 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4133 %
Double Excitation Contribution : 2.5867 %
||T1||/||T2|| : 6.1368
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 | 14 | | 0.985499 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 2 4 1 1 | 2 18 | 325 | -0.033267 |
| 3 5 1 5 | 2 4 2 1 | 4 18 | 327 | -0.059487 |
| 1 5 3 5 | 5 4 1 1 | 10 18 | 333 | -0.056808 |
| 7 5 5 5 | 2 4 1 1 | 12 18 | 335 | -0.071340 |
| 5 5 7 5 | 1 3 1 1 | 14 17 | 318 | -0.036392 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9927
Printed all single excitations greater than 0.197396
Printed all double excitations greater than 0.032166
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2717
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= 1.822321
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6695658665 18.2198140484
2 1.6344946395 44.4768616255
3 1.6970074278 46.1779211247
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -195.969463276611123
@@ 3 2 -195.004534503618061
@@ 3 3 -194.942021715366565
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.2198 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2208 %
Double Excitation Contribution (+/-): 0.2017 % / 0.5775 %
||T1||/||T2|| : 11.2843
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 | 14 | | 0.992886 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 5 4 1 1 | 10 18 | (-) 333 | 0.029544 |
| 7 5 5 5 | 2 4 1 1 | 12 18 | (-) 335 | 0.035106 |
| 5 5 7 5 | 1 3 1 1 | 14 17 | (-) 318 | 0.018473 |
| 7 5 6 6 | 1 5 1 1 | 8 17 | (+) 640 | 0.025116 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9944
Printed all single excitations greater than 0.199219
Printed all double excitations greater than 0.017655
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 44.4769 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2313 %
Double Excitation Contribution (+/-): 0.1307 % / 0.6380 %
||T1||/||T2|| : 11.3618
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 3 | | 0.973027 |
+-----------------------------------------------------------------------------+
| 7 1 5 1 | 2 4 1 1 | 12 4 | (-) 69 | 0.018275 |
| 5 1 7 1 | 1 4 1 1 | 14 4 | (-) 71 | 0.019901 |
| 5 7 3 3 | 3 2 1 1 | 8 16 | (-) 958 | -0.018492 |
| 3 7 5 3 | 2 2 1 1 | 13 16 | (-) 963 | -0.017781 |
| 1 7 7 3 | 1 2 1 1 | 15 16 | (-) 965 | -0.017647 |
| 3 1 5 5 | 2 4 1 1 | 13 20 | (-) 1039 | -0.025824 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9742
Printed all single excitations greater than 0.199230
Printed all double excitations greater than 0.017535
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 46.1779 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.1344 %
Double Excitation Contribution (+/-): 53.3436 % / 44.5220 %
||T1||/||T2|| : 0.1477
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 6 | | 0.126160 |
| 3 1 | 1 2 | 3 | | 0.069455 |
+-----------------------------------------------------------------------------+
| 5 1 3 5 | 6 4 1 1 | 11 20 | (-) 1037 | 0.324861 |
| 3 1 5 5 | 2 4 1 1 | 13 20 | (-) 1039 | 0.496726 |
| 3 1 6 6 | 2 4 1 1 | 9 17 | (+) 1325 | -0.715139 |
| 3 1 6 6 | 2 4 1 1 | 9 17 | (-) 1325 | -0.253189 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9739
Printed all single excitations greater than 0.029219
Printed all double excitations greater than 0.197854
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= 1.697007
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.669244 18.211063
2 1.634427 44.475034
3 1.700588 46.275354
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= 1.700588
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.669256 18.211379
2 1.634431 44.475125
3 1.700490 46.272692
Converged root to diff. 0.000098 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -194.938538936171000
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.2114 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2244 %
Double Excitation Contribution (+/-): 0.2007 % / 0.5749 %
||T1||/||T2|| : 11.3108
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 | 14 | | 0.992906 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 5 4 1 1 | 10 18 | (-) 333 | 0.029442 |
| 7 5 5 5 | 2 4 1 1 | 12 18 | (-) 335 | 0.035000 |
| 5 5 7 5 | 1 3 1 1 | 14 17 | (-) 318 | 0.018405 |
| 7 5 6 6 | 1 5 1 1 | 8 17 | (+) 640 | 0.025010 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9944
Printed all single excitations greater than 0.199223
Printed all double excitations greater than 0.017614
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 44.4751 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2383 %
Double Excitation Contribution (+/-): 0.1302 % / 0.6315 %
||T1||/||T2|| : 11.4144
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 3 | | 0.973081 |
+-----------------------------------------------------------------------------+
| 7 1 5 1 | 2 4 1 1 | 12 4 | (-) 69 | 0.018238 |
| 5 1 7 1 | 1 4 1 1 | 14 4 | (-) 71 | 0.019858 |
| 5 7 3 3 | 3 2 1 1 | 8 16 | (-) 958 | -0.018478 |
| 3 7 5 3 | 2 2 1 1 | 13 16 | (-) 963 | -0.017773 |
| 1 7 7 3 | 1 2 1 1 | 15 16 | (-) 965 | -0.017641 |
| 3 1 5 5 | 2 4 1 1 | 13 20 | (-) 1039 | -0.025034 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9743
Printed all single excitations greater than 0.199237
Printed all double excitations greater than 0.017455
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 46.2727 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.2156 %
Double Excitation Contribution (+/-): 52.4812 % / 45.3032 %
||T1||/||T2|| : 0.1505
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 6 | | 0.130683 |
| 3 1 | 1 2 | 3 | | 0.066785 |
+-----------------------------------------------------------------------------+
| 5 1 3 5 | 6 4 1 1 | 11 20 | (-) 1037 | 0.321335 |
| 3 1 5 5 | 2 4 1 1 | 13 20 | (-) 1039 | 0.501979 |
| 3 1 6 6 | 2 4 1 1 | 9 17 | (+) 1325 | -0.709202 |
| 3 1 6 6 | 2 4 1 1 | 9 17 | (-) 1325 | -0.261696 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9738
Printed all single excitations greater than 0.029770
Printed all double excitations greater than 0.197772
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= 1.634431
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.669095 18.207011
2 1.634397 44.474196
Converged root to diff. 0.000034 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -195.004632470775221
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.2070 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2260 %
Double Excitation Contribution (+/-): 0.2003 % / 0.5737 %
||T1||/||T2|| : 11.3228
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 | 14 | | 0.992916 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 5 4 1 1 | 10 18 | (-) 333 | 0.029398 |
| 7 5 5 5 | 2 4 1 1 | 12 18 | (-) 335 | 0.034954 |
| 5 5 7 5 | 1 3 1 1 | 14 17 | (-) 318 | 0.018377 |
| 7 5 6 6 | 1 5 1 1 | 8 17 | (+) 640 | 0.024966 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9944
Printed all single excitations greater than 0.199225
Printed all double excitations greater than 0.017595
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 44.4742 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2393 %
Double Excitation Contribution (+/-): 0.1300 % / 0.6307 %
||T1||/||T2|| : 11.4215
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 3 | | 0.973091 |
+-----------------------------------------------------------------------------+
| 7 1 5 1 | 2 4 1 1 | 12 4 | (-) 69 | 0.018226 |
| 5 1 7 1 | 1 4 1 1 | 14 4 | (-) 71 | 0.019845 |
| 5 7 3 3 | 3 2 1 1 | 8 16 | (-) 958 | -0.018470 |
| 3 7 5 3 | 2 2 1 1 | 13 16 | (-) 963 | -0.017768 |
| 1 7 7 3 | 1 2 1 1 | 15 16 | (-) 965 | -0.017636 |
| 3 1 5 5 | 2 4 1 1 | 13 20 | (-) 1039 | -0.024998 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9743
Printed all single excitations greater than 0.199238
Printed all double excitations greater than 0.017444
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.669095
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.667328 18.158919
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.667328
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.667325 18.158825
Converged root to diff. 0.000003 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -195.971704587781090
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.1588 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2468 %
Double Excitation Contribution (+/-): 0.1948 % / 0.5584 %
||T1||/||T2|| : 11.4791
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 | 14 | | 0.993031 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 5 4 1 1 | 10 18 | (-) 333 | 0.028804 |
| 7 5 5 5 | 2 4 1 1 | 12 18 | (-) 335 | 0.034313 |
| 5 5 7 5 | 1 3 1 1 | 14 17 | (-) 318 | 0.017993 |
| 7 5 6 6 | 1 5 1 1 | 8 17 | (+) 640 | 0.024376 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9945
Printed all single excitations greater than 0.199245
Printed all double excitations greater than 0.017357
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1272
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= 1.706382
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.2698244014 34.5536796669
2 1.2828732577 34.9087571069
3 1.4967944388 40.7298485586
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -195.369204741709837
@@ 4 2 -195.356155885492228
@@ 4 3 -195.142234704316309
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 34.5537 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6868 %
Double Excitation Contribution : 1.3132 %
||T1||/||T2|| : 8.6688
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 | 10 | | 0.699499 |
| 7 6 | 1 1 | 8 | | -0.699499 |
+-----------------------------------------------------------------------------+
| 7 2 5 1 | 1 2 1 2 | 11 4 | 68 | 0.010144 |
| 8 2 6 1 | 1 1 1 2 | 13 3 | 51 | 0.008121 |
| 8 2 6 1 | 1 2 1 2 | 13 4 | 70 | 0.005375 |
| 5 2 7 1 | 2 2 1 2 | 15 4 | 72 | -0.004617 |
| 7 1 5 2 | 1 1 1 1 | 11 5 | 87 | 0.009673 |
| 7 1 5 2 | 1 2 1 1 | 11 6 | 106 | -0.005032 |
| 7 1 5 2 | 1 4 1 1 | 11 8 | 144 | 0.009673 |
| 8 1 6 2 | 1 1 1 1 | 13 5 | 89 | 0.005429 |
| 8 1 6 2 | 1 4 1 1 | 13 8 | 146 | 0.005429 |
| 5 1 7 2 | 2 1 1 1 | 15 5 | 91 | -0.006759 |
| 5 1 7 2 | 2 4 1 1 | 15 8 | 148 | -0.006759 |
| 3 6 1 5 | 2 1 2 1 | 4 11 | 194 | -0.010144 |
| 4 6 2 5 | 1 1 1 1 | 5 11 | 195 | 0.005032 |
| 1 6 3 5 | 2 1 1 1 | 7 11 | 197 | 0.009673 |
| 1 6 3 5 | 5 1 1 1 | 10 11 | 200 | -0.009673 |
| 8 6 6 5 | 1 1 1 1 | 13 11 | 203 | 0.010092 |
| 5 6 7 5 | 3 1 1 1 | 16 11 | 206 | 0.011562 |
| 5 6 7 5 | 6 1 1 1 | 19 11 | 209 | -0.011562 |
| 3 5 1 6 | 1 2 2 1 | 3 14 | 250 | -0.008121 |
| 3 5 1 6 | 2 2 2 1 | 4 14 | 251 | -0.005375 |
| 3 5 1 6 | 2 4 2 1 | 4 16 | 289 | 0.004617 |
| 1 5 3 6 | 2 2 1 1 | 7 14 | 254 | 0.005429 |
| 1 5 3 6 | 5 2 1 1 | 10 14 | 257 | -0.005429 |
| 1 5 3 6 | 2 4 1 1 | 7 16 | 292 | -0.006759 |
| 1 5 3 6 | 5 4 1 1 | 10 16 | 295 | 0.006759 |
| 7 5 5 6 | 1 1 1 1 | 11 13 | 239 | 0.011562 |
| 7 5 5 6 | 1 2 1 1 | 11 14 | 258 | -0.010092 |
| 7 5 5 6 | 1 5 1 1 | 11 17 | 315 | 0.011562 |
| 8 5 6 6 | 1 1 1 1 | 13 13 | 241 | 0.007310 |
| 8 5 6 6 | 1 3 1 1 | 13 15 | 279 | -0.005117 |
| 8 5 6 6 | 1 5 1 1 | 13 17 | 317 | 0.007310 |
| 5 5 7 6 | 2 1 1 1 | 15 13 | 243 | -0.008102 |
| 5 5 7 6 | 1 2 1 1 | 14 14 | 261 | 0.005117 |
| 5 5 7 6 | 3 2 1 1 | 16 14 | 263 | 0.007310 |
| 5 5 7 6 | 6 2 1 1 | 19 14 | 266 | -0.007310 |
| 5 5 7 6 | 3 4 1 1 | 16 16 | 301 | -0.008102 |
| 5 5 7 6 | 6 4 1 1 | 19 16 | 304 | 0.008102 |
| 5 5 7 6 | 2 5 1 1 | 15 17 | 319 | -0.008102 |
| 4 1 1 1 | 1 3 1 1 | 1 3 | 384 | -0.006033 |
| 4 1 1 1 | 1 5 1 1 | 1 5 | 406 | 0.006305 |
| 3 1 2 1 | 1 5 1 1 | 3 5 | 408 | -0.006305 |
| 2 1 3 1 | 1 2 1 2 | 5 7 | 432 | 0.005676 |
| 6 1 7 1 | 1 2 1 1 | 10 2 | 382 | 0.006033 |
| 8 2 5 2 | 1 1 1 1 | 7 11 | 478 | -0.005676 |
| 4 5 1 5 | 1 2 2 1 | 2 16 | 528 | -0.007551 |
| 4 5 1 5 | 1 4 2 1 | 2 18 | 550 | 0.021499 |
| 3 5 2 5 | 1 3 1 1 | 3 17 | 540 | 0.011999 |
| 3 5 2 5 | 2 4 1 1 | 4 18 | 552 | 0.021499 |
| 2 5 3 5 | 2 2 1 1 | 6 16 | 532 | 0.006033 |
| 2 5 3 5 | 1 3 1 1 | 5 17 | 542 | 0.008700 |
| 8 5 5 5 | 1 3 1 1 | 7 17 | 544 | 0.013001 |
| 7 5 6 5 | 2 2 1 1 | 9 16 | 535 | 0.007164 |
| 6 5 7 5 | 2 1 1 1 | 11 15 | 526 | 0.007551 |
| 6 5 7 5 | 1 2 1 1 | 10 16 | 536 | -0.010100 |
| 6 5 7 5 | 2 2 1 1 | 11 16 | 537 | 0.006305 |
| 6 5 7 5 | 1 3 1 1 | 10 17 | 547 | 0.007551 |
| 6 5 7 5 | 1 6 1 1 | 10 20 | 580 | 0.006033 |
| 4 6 1 6 | 1 1 2 1 | 2 21 | 583 | -0.007164 |
| 3 6 2 6 | 1 1 1 1 | 3 21 | 584 | 0.010100 |
| 3 6 2 6 | 2 1 1 1 | 4 21 | 585 | 0.006305 |
| 3 6 2 6 | 1 2 1 1 | 3 22 | 595 | 0.007551 |
| 2 6 3 6 | 2 2 1 1 | 6 22 | 598 | -0.021499 |
| 8 6 5 6 | 1 1 1 1 | 7 21 | 588 | -0.008700 |
| 7 6 6 6 | 2 1 1 1 | 9 21 | 590 | -0.011999 |
| 7 6 6 6 | 1 2 1 1 | 8 22 | 600 | -0.021499 |
| 6 6 7 6 | 2 1 1 1 | 11 21 | 592 | -0.013001 |
| 7 6 1 1 | 2 1 2 2 | 4 3 | 667 | -0.004749 |
| 7 6 1 1 | 1 2 2 2 | 3 4 | 685 | 0.004749 |
| 3 6 5 1 | 2 1 1 2 | 13 3 | 676 | -0.007881 |
| 1 6 7 1 | 2 1 1 1 | 16 1 | 641 | 0.005633 |
| 1 6 7 1 | 5 1 1 1 | 19 1 | 644 | -0.005633 |
| 1 6 7 1 | 1 1 1 2 | 15 3 | 678 | -0.004646 |
| 1 6 7 1 | 2 1 1 2 | 16 3 | 679 | 0.008254 |
| 1 6 7 1 | 5 1 1 2 | 19 3 | 682 | -0.008254 |
| 7 2 1 5 | 1 2 2 1 | 3 13 | 856 | 0.007881 |
| 1 2 7 5 | 1 2 1 1 | 15 13 | 868 | -0.005516 |
| 7 1 1 6 | 1 1 1 1 | 1 14 | 873 | 0.005633 |
| 7 1 1 6 | 1 1 2 1 | 3 14 | 875 | 0.008254 |
| 7 1 1 6 | 1 3 2 1 | 3 16 | 913 | 0.004646 |
| 7 1 1 6 | 1 4 1 1 | 1 17 | 930 | 0.005633 |
| 7 1 1 6 | 1 4 2 1 | 3 17 | 932 | 0.008254 |
| 3 1 5 6 | 2 3 1 1 | 13 16 | 923 | 0.005516 |
| 1 1 7 6 | 1 1 1 1 | 15 14 | 887 | -0.008876 |
| 1 1 7 6 | 2 3 1 1 | 16 16 | 926 | -0.008876 |
| 1 1 7 6 | 5 3 1 1 | 19 16 | 929 | 0.008876 |
| 1 1 7 6 | 1 4 1 1 | 15 17 | 944 | -0.008876 |
| 8 5 1 1 | 1 6 2 1 | 2 6 | 1043 | 0.005386 |
| 8 5 1 1 | 1 1 2 2 | 2 7 | 1054 | -0.012732 |
| 8 5 1 1 | 1 4 2 2 | 2 10 | 1087 | -0.005085 |
| 8 5 1 1 | 1 6 1 2 | 1 12 | 1108 | -0.010131 |
| 8 5 1 1 | 1 6 2 2 | 2 12 | 1109 | 0.011857 |
| 7 5 2 1 | 1 6 1 1 | 3 6 | 1044 | -0.010911 |
| 7 5 2 1 | 1 4 1 2 | 3 10 | 1088 | -0.007544 |
| 7 5 2 1 | 2 4 1 2 | 4 10 | 1089 | 0.008821 |
| 7 5 2 1 | 1 5 1 2 | 3 11 | 1099 | -0.014203 |
| 7 5 2 1 | 1 6 1 2 | 3 12 | 1110 | -0.010737 |
| 7 5 2 1 | 2 6 1 2 | 4 12 | 1111 | 0.013976 |
| 6 5 3 1 | 2 1 1 2 | 6 7 | 1058 | 0.010737 |
| 6 5 3 1 | 1 5 1 2 | 5 11 | 1101 | -0.014203 |
| 4 5 5 1 | 1 5 1 1 | 7 5 | 1037 | 0.005085 |
| 4 5 5 1 | 1 1 1 2 | 7 7 | 1059 | -0.013976 |
| 3 5 6 1 | 1 5 1 1 | 8 5 | 1038 | 0.007544 |
| 3 5 6 1 | 2 5 1 1 | 9 5 | 1039 | -0.008821 |
| 3 5 6 1 | 1 6 1 1 | 8 6 | 1049 | 0.014203 |
| 3 5 6 1 | 1 1 1 2 | 8 7 | 1060 | 0.010131 |
| 3 5 6 1 | 2 1 1 2 | 9 7 | 1061 | -0.011857 |
| 3 5 6 1 | 1 4 1 2 | 8 10 | 1093 | -0.005386 |
| 3 5 6 1 | 2 4 1 2 | 9 10 | 1094 | 0.010911 |
| 3 5 6 1 | 1 5 1 2 | 8 11 | 1104 | 0.012732 |
| 2 5 7 1 | 1 6 1 1 | 10 6 | 1051 | 0.014203 |
| 8 1 1 5 | 1 1 1 1 | 1 17 | 1163 | -0.005843 |
| 8 1 1 5 | 1 1 2 1 | 2 17 | 1164 | 0.005589 |
| 8 1 1 5 | 1 2 1 1 | 1 18 | 1174 | -0.008657 |
| 8 1 1 5 | 1 3 2 1 | 2 19 | 1186 | 0.011818 |
| 7 1 2 5 | 1 2 1 1 | 3 18 | 1176 | -0.008051 |
| 6 1 3 5 | 1 2 1 1 | 5 18 | 1178 | 0.004948 |
| 6 1 3 5 | 2 2 1 1 | 6 18 | 1179 | 0.006822 |
| 4 1 5 5 | 1 1 1 1 | 7 17 | 1169 | 0.008251 |
| 4 1 5 5 | 1 5 1 1 | 7 21 | 1213 | 0.005843 |
| 3 1 6 5 | 2 4 1 1 | 9 20 | 1204 | -0.005117 |
| 3 1 6 5 | 1 5 1 1 | 8 21 | 1214 | -0.005589 |
| 2 1 7 5 | 2 2 1 1 | 11 18 | 1184 | 0.009776 |
| 2 1 7 5 | 1 3 1 1 | 10 19 | 1194 | -0.004696 |
| 8 2 1 6 | 1 1 2 1 | 2 22 | 1219 | -0.008251 |
| 8 2 1 6 | 1 2 1 1 | 1 23 | 1229 | -0.006822 |
| 6 2 3 6 | 2 2 1 1 | 6 23 | 1234 | -0.011818 |
| 4 2 5 6 | 1 1 1 1 | 7 22 | 1224 | 0.008051 |
| 3 2 6 6 | 2 1 1 1 | 9 22 | 1226 | 0.008657 |
| 3 2 6 6 | 1 2 1 1 | 8 23 | 1236 | -0.009776 |
| 2 2 7 6 | 2 1 1 1 | 11 22 | 1228 | -0.004948 |
| 7 3 2 7 | 2 2 1 1 | 4 25 | 1254 | 0.005117 |
| 6 3 3 7 | 1 1 1 1 | 5 24 | 1244 | 0.004696 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9948
Printed all single excitations greater than 0.198682
Printed all double excitations greater than 0.004584
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 34.9088 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5765 %
Double Excitation Contribution : 1.4235 %
||T1||/||T2|| : 8.3216
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 | 10 | | 0.700170 |
| 7 6 | 1 1 | 8 | | 0.700170 |
+-----------------------------------------------------------------------------+
| 4 5 1 5 | 1 4 2 1 | 2 18 | 550 | -0.028858 |
| 7 6 6 6 | 1 2 1 1 | 8 22 | 600 | -0.028858 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9910
Printed all single excitations greater than 0.198571
Printed all double excitations greater than 0.023862
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 40.7298 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0020 %
Double Excitation Contribution : 99.9980 %
||T1||/||T2|| : 0.0044
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 | 10 | | -0.002860 |
| 7 6 | 1 1 | 8 | | -0.002860 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 13 14 | 260 | 0.940859 |
| 4 1 6 6 | 1 2 1 1 | 14 15 | 905 | -0.283641 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9827
Printed all single excitations greater than 0.002000
Printed all double excitations greater than 0.199998
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= 1.496794
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.269822 34.553628
2 1.282877 34.908869
3 1.508121 41.038055
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= 1.508121
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.269823 34.553650
2 1.282878 34.908883
3 1.507545 41.022386
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= 1.507545
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.269823 34.553649
2 1.282878 34.908882
3 1.507574 41.023186
Converged root to diff. -0.000029 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -195.131454738205690
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 34.5536 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6891 %
Double Excitation Contribution : 1.3109 %
||T1||/||T2|| : 8.6766
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 | 10 | | 0.699507 |
| 7 6 | 1 1 | 8 | | -0.699507 |
+-----------------------------------------------------------------------------+
| 7 2 5 1 | 1 2 1 2 | 11 4 | 68 | 0.010142 |
| 8 2 6 1 | 1 1 1 2 | 13 3 | 51 | 0.008081 |
| 8 2 6 1 | 1 2 1 2 | 13 4 | 70 | 0.005372 |
| 5 2 7 1 | 2 2 1 2 | 15 4 | 72 | -0.004616 |
| 7 1 5 2 | 1 1 1 1 | 11 5 | 87 | 0.009670 |
| 7 1 5 2 | 1 2 1 1 | 11 6 | 106 | -0.005023 |
| 7 1 5 2 | 1 4 1 1 | 11 8 | 144 | 0.009670 |
| 8 1 6 2 | 1 1 1 1 | 13 5 | 89 | 0.005426 |
| 8 1 6 2 | 1 4 1 1 | 13 8 | 146 | 0.005426 |
| 5 1 7 2 | 2 1 1 1 | 15 5 | 91 | -0.006758 |
| 5 1 7 2 | 2 4 1 1 | 15 8 | 148 | -0.006758 |
| 3 6 1 5 | 2 1 2 1 | 4 11 | 194 | -0.010142 |
| 4 6 2 5 | 1 1 1 1 | 5 11 | 195 | 0.005023 |
| 1 6 3 5 | 2 1 1 1 | 7 11 | 197 | 0.009670 |
| 1 6 3 5 | 5 1 1 1 | 10 11 | 200 | -0.009670 |
| 8 6 6 5 | 1 1 1 1 | 13 11 | 203 | 0.010077 |
| 5 6 7 5 | 3 1 1 1 | 16 11 | 206 | 0.011559 |
| 5 6 7 5 | 6 1 1 1 | 19 11 | 209 | -0.011559 |
| 3 5 1 6 | 1 2 2 1 | 3 14 | 250 | -0.008081 |
| 3 5 1 6 | 2 2 2 1 | 4 14 | 251 | -0.005372 |
| 3 5 1 6 | 2 4 2 1 | 4 16 | 289 | 0.004616 |
| 1 5 3 6 | 2 2 1 1 | 7 14 | 254 | 0.005426 |
| 1 5 3 6 | 5 2 1 1 | 10 14 | 257 | -0.005426 |
| 1 5 3 6 | 2 4 1 1 | 7 16 | 292 | -0.006758 |
| 1 5 3 6 | 5 4 1 1 | 10 16 | 295 | 0.006758 |
| 7 5 5 6 | 1 1 1 1 | 11 13 | 239 | 0.011559 |
| 7 5 5 6 | 1 2 1 1 | 11 14 | 258 | -0.010077 |
| 7 5 5 6 | 1 5 1 1 | 11 17 | 315 | 0.011559 |
| 8 5 6 6 | 1 1 1 1 | 13 13 | 241 | 0.007305 |
| 8 5 6 6 | 1 3 1 1 | 13 15 | 279 | -0.005099 |
| 8 5 6 6 | 1 5 1 1 | 13 17 | 317 | 0.007305 |
| 5 5 7 6 | 2 1 1 1 | 15 13 | 243 | -0.008100 |
| 5 5 7 6 | 1 2 1 1 | 14 14 | 261 | 0.005099 |
| 5 5 7 6 | 3 2 1 1 | 16 14 | 263 | 0.007305 |
| 5 5 7 6 | 6 2 1 1 | 19 14 | 266 | -0.007305 |
| 5 5 7 6 | 3 4 1 1 | 16 16 | 301 | -0.008100 |
| 5 5 7 6 | 6 4 1 1 | 19 16 | 304 | 0.008100 |
| 5 5 7 6 | 2 5 1 1 | 15 17 | 319 | -0.008100 |
| 4 1 1 1 | 1 3 1 1 | 1 3 | 384 | -0.006030 |
| 4 1 1 1 | 1 5 1 1 | 1 5 | 406 | 0.006302 |
| 3 1 2 1 | 1 5 1 1 | 3 5 | 408 | -0.006302 |
| 2 1 3 1 | 1 2 1 2 | 5 7 | 432 | 0.005687 |
| 6 1 7 1 | 1 2 1 1 | 10 2 | 382 | 0.006030 |
| 8 2 5 2 | 1 1 1 1 | 7 11 | 478 | -0.005687 |
| 4 5 1 5 | 1 2 2 1 | 2 16 | 528 | -0.007548 |
| 4 5 1 5 | 1 4 2 1 | 2 18 | 550 | 0.021461 |
| 3 5 2 5 | 1 3 1 1 | 3 17 | 540 | 0.011995 |
| 3 5 2 5 | 2 4 1 1 | 4 18 | 552 | 0.021461 |
| 2 5 3 5 | 2 2 1 1 | 6 16 | 532 | 0.006030 |
| 2 5 3 5 | 1 3 1 1 | 5 17 | 542 | 0.008697 |
| 8 5 5 5 | 1 3 1 1 | 7 17 | 544 | 0.012980 |
| 7 5 6 5 | 2 2 1 1 | 9 16 | 535 | 0.007159 |
| 6 5 7 5 | 2 1 1 1 | 11 15 | 526 | 0.007548 |
| 6 5 7 5 | 1 2 1 1 | 10 16 | 536 | -0.010088 |
| 6 5 7 5 | 2 2 1 1 | 11 16 | 537 | 0.006302 |
| 6 5 7 5 | 1 3 1 1 | 10 17 | 547 | 0.007548 |
| 6 5 7 5 | 1 6 1 1 | 10 20 | 580 | 0.006030 |
| 4 6 1 6 | 1 1 2 1 | 2 21 | 583 | -0.007159 |
| 3 6 2 6 | 1 1 1 1 | 3 21 | 584 | 0.010088 |
| 3 6 2 6 | 2 1 1 1 | 4 21 | 585 | 0.006302 |
| 3 6 2 6 | 1 2 1 1 | 3 22 | 595 | 0.007548 |
| 2 6 3 6 | 2 2 1 1 | 6 22 | 598 | -0.021461 |
| 8 6 5 6 | 1 1 1 1 | 7 21 | 588 | -0.008697 |
| 7 6 6 6 | 2 1 1 1 | 9 21 | 590 | -0.011995 |
| 7 6 6 6 | 1 2 1 1 | 8 22 | 600 | -0.021461 |
| 6 6 7 6 | 2 1 1 1 | 11 21 | 592 | -0.012980 |
| 7 6 1 1 | 2 1 2 2 | 4 3 | 667 | -0.004749 |
| 7 6 1 1 | 1 2 2 2 | 3 4 | 685 | 0.004749 |
| 3 6 5 1 | 2 1 1 2 | 13 3 | 676 | -0.007878 |
| 1 6 7 1 | 2 1 1 1 | 16 1 | 641 | 0.005631 |
| 1 6 7 1 | 5 1 1 1 | 19 1 | 644 | -0.005631 |
| 1 6 7 1 | 1 1 1 2 | 15 3 | 678 | -0.004642 |
| 1 6 7 1 | 2 1 1 2 | 16 3 | 679 | 0.008250 |
| 1 6 7 1 | 5 1 1 2 | 19 3 | 682 | -0.008250 |
| 7 2 1 5 | 1 2 2 1 | 3 13 | 856 | 0.007878 |
| 1 2 7 5 | 1 2 1 1 | 15 13 | 868 | -0.005514 |
| 7 1 1 6 | 1 1 1 1 | 1 14 | 873 | 0.005631 |
| 7 1 1 6 | 1 1 2 1 | 3 14 | 875 | 0.008250 |
| 7 1 1 6 | 1 3 2 1 | 3 16 | 913 | 0.004642 |
| 7 1 1 6 | 1 4 1 1 | 1 17 | 930 | 0.005631 |
| 7 1 1 6 | 1 4 2 1 | 3 17 | 932 | 0.008250 |
| 3 1 5 6 | 2 3 1 1 | 13 16 | 923 | 0.005514 |
| 1 1 7 6 | 1 1 1 1 | 15 14 | 887 | -0.008870 |
| 1 1 7 6 | 2 3 1 1 | 16 16 | 926 | -0.008870 |
| 1 1 7 6 | 5 3 1 1 | 19 16 | 929 | 0.008870 |
| 1 1 7 6 | 1 4 1 1 | 15 17 | 944 | -0.008870 |
| 8 5 1 1 | 1 6 2 1 | 2 6 | 1043 | 0.005375 |
| 8 5 1 1 | 1 1 2 2 | 2 7 | 1054 | -0.012719 |
| 8 5 1 1 | 1 4 2 2 | 2 10 | 1087 | -0.005080 |
| 8 5 1 1 | 1 6 1 2 | 1 12 | 1108 | -0.010120 |
| 8 5 1 1 | 1 6 2 2 | 2 12 | 1109 | 0.011853 |
| 7 5 2 1 | 1 6 1 1 | 3 6 | 1044 | -0.010906 |
| 7 5 2 1 | 1 4 1 2 | 3 10 | 1088 | -0.007542 |
| 7 5 2 1 | 2 4 1 2 | 4 10 | 1089 | 0.008820 |
| 7 5 2 1 | 1 5 1 2 | 3 11 | 1099 | -0.014187 |
| 7 5 2 1 | 1 6 1 2 | 3 12 | 1110 | -0.010728 |
| 7 5 2 1 | 2 6 1 2 | 4 12 | 1111 | 0.013972 |
| 6 5 3 1 | 2 1 1 2 | 6 7 | 1058 | 0.010728 |
| 6 5 3 1 | 1 5 1 2 | 5 11 | 1101 | -0.014187 |
| 4 5 5 1 | 1 5 1 1 | 7 5 | 1037 | 0.005080 |
| 4 5 5 1 | 1 1 1 2 | 7 7 | 1059 | -0.013972 |
| 3 5 6 1 | 1 5 1 1 | 8 5 | 1038 | 0.007542 |
| 3 5 6 1 | 2 5 1 1 | 9 5 | 1039 | -0.008820 |
| 3 5 6 1 | 1 6 1 1 | 8 6 | 1049 | 0.014187 |
| 3 5 6 1 | 1 1 1 2 | 8 7 | 1060 | 0.010120 |
| 3 5 6 1 | 2 1 1 2 | 9 7 | 1061 | -0.011853 |
| 3 5 6 1 | 1 4 1 2 | 8 10 | 1093 | -0.005375 |
| 3 5 6 1 | 2 4 1 2 | 9 10 | 1094 | 0.010906 |
| 3 5 6 1 | 1 5 1 2 | 8 11 | 1104 | 0.012719 |
| 2 5 7 1 | 1 6 1 1 | 10 6 | 1051 | 0.014187 |
| 8 1 1 5 | 1 1 1 1 | 1 17 | 1163 | -0.005837 |
| 8 1 1 5 | 1 1 2 1 | 2 17 | 1164 | 0.005587 |
| 8 1 1 5 | 1 2 1 1 | 1 18 | 1174 | -0.008618 |
| 8 1 1 5 | 1 3 2 1 | 2 19 | 1186 | 0.011812 |
| 7 1 2 5 | 1 2 1 1 | 3 18 | 1176 | -0.008010 |
| 6 1 3 5 | 1 2 1 1 | 5 18 | 1178 | 0.004938 |
| 6 1 3 5 | 2 2 1 1 | 6 18 | 1179 | 0.006791 |
| 4 1 5 5 | 1 1 1 1 | 7 17 | 1169 | 0.008241 |
| 4 1 5 5 | 1 5 1 1 | 7 21 | 1213 | 0.005837 |
| 3 1 6 5 | 2 4 1 1 | 9 20 | 1204 | -0.005112 |
| 3 1 6 5 | 1 5 1 1 | 8 21 | 1214 | -0.005587 |
| 2 1 7 5 | 2 2 1 1 | 11 18 | 1184 | 0.009771 |
| 2 1 7 5 | 1 3 1 1 | 10 19 | 1194 | -0.004695 |
| 8 2 1 6 | 1 1 2 1 | 2 22 | 1219 | -0.008241 |
| 8 2 1 6 | 1 2 1 1 | 1 23 | 1229 | -0.006791 |
| 6 2 3 6 | 2 2 1 1 | 6 23 | 1234 | -0.011812 |
| 4 2 5 6 | 1 1 1 1 | 7 22 | 1224 | 0.008010 |
| 3 2 6 6 | 2 1 1 1 | 9 22 | 1226 | 0.008618 |
| 3 2 6 6 | 1 2 1 1 | 8 23 | 1236 | -0.009771 |
| 2 2 7 6 | 2 1 1 1 | 11 22 | 1228 | -0.004938 |
| 7 3 2 7 | 2 2 1 1 | 4 25 | 1254 | 0.005112 |
| 6 3 3 7 | 1 1 1 1 | 5 24 | 1244 | 0.004695 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9948
Printed all single excitations greater than 0.198685
Printed all double excitations greater than 0.004580
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 34.9089 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5795 %
Double Excitation Contribution : 1.4205 %
||T1||/||T2|| : 8.3305
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 | 10 | | 0.700181 |
| 7 6 | 1 1 | 8 | | 0.700181 |
+-----------------------------------------------------------------------------+
| 4 5 1 5 | 1 4 2 1 | 2 18 | 550 | -0.028820 |
| 7 6 6 6 | 1 2 1 1 | 8 22 | 600 | -0.028820 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9910
Printed all single excitations greater than 0.198574
Printed all double excitations greater than 0.023837
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 41.0232 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0027 %
Double Excitation Contribution : 99.9973 %
||T1||/||T2|| : 0.0052
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 | 10 | | -0.003411 |
| 7 6 | 1 1 | 8 | | -0.003411 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 13 14 | 260 | 0.939732 |
| 4 1 6 6 | 1 2 1 1 | 14 15 | 905 | -0.286242 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9824
Printed all single excitations greater than 0.002000
Printed all double excitations greater than 0.199997
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= 1.282878
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.269823 34.553646
2 1.282883 34.909030
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 -195.356145873501163
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 34.5536 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6912 %
Double Excitation Contribution : 1.3088 %
||T1||/||T2|| : 8.6837
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 | 10 | | 0.699514 |
| 7 6 | 1 1 | 8 | | -0.699514 |
+-----------------------------------------------------------------------------+
| 7 2 5 1 | 1 2 1 2 | 11 4 | 68 | 0.010139 |
| 8 2 6 1 | 1 1 1 2 | 13 3 | 51 | 0.008051 |
| 8 2 6 1 | 1 2 1 2 | 13 4 | 70 | 0.005368 |
| 5 2 7 1 | 2 2 1 2 | 15 4 | 72 | -0.004615 |
| 7 1 5 2 | 1 1 1 1 | 11 5 | 87 | 0.009666 |
| 7 1 5 2 | 1 2 1 1 | 11 6 | 106 | -0.005016 |
| 7 1 5 2 | 1 4 1 1 | 11 8 | 144 | 0.009666 |
| 8 1 6 2 | 1 1 1 1 | 13 5 | 89 | 0.005423 |
| 8 1 6 2 | 1 4 1 1 | 13 8 | 146 | 0.005423 |
| 5 1 7 2 | 2 1 1 1 | 15 5 | 91 | -0.006757 |
| 5 1 7 2 | 2 4 1 1 | 15 8 | 148 | -0.006757 |
| 3 6 1 5 | 2 1 2 1 | 4 11 | 194 | -0.010139 |
| 4 6 2 5 | 1 1 1 1 | 5 11 | 195 | 0.005016 |
| 1 6 3 5 | 2 1 1 1 | 7 11 | 197 | 0.009666 |
| 1 6 3 5 | 5 1 1 1 | 10 11 | 200 | -0.009666 |
| 8 6 6 5 | 1 1 1 1 | 13 11 | 203 | 0.010063 |
| 5 6 7 5 | 3 1 1 1 | 16 11 | 206 | 0.011557 |
| 5 6 7 5 | 6 1 1 1 | 19 11 | 209 | -0.011557 |
| 3 5 1 6 | 1 2 2 1 | 3 14 | 250 | -0.008051 |
| 3 5 1 6 | 2 2 2 1 | 4 14 | 251 | -0.005368 |
| 3 5 1 6 | 2 4 2 1 | 4 16 | 289 | 0.004615 |
| 1 5 3 6 | 2 2 1 1 | 7 14 | 254 | 0.005423 |
| 1 5 3 6 | 5 2 1 1 | 10 14 | 257 | -0.005423 |
| 1 5 3 6 | 2 4 1 1 | 7 16 | 292 | -0.006757 |
| 1 5 3 6 | 5 4 1 1 | 10 16 | 295 | 0.006757 |
| 7 5 5 6 | 1 1 1 1 | 11 13 | 239 | 0.011557 |
| 7 5 5 6 | 1 2 1 1 | 11 14 | 258 | -0.010063 |
| 7 5 5 6 | 1 5 1 1 | 11 17 | 315 | 0.011557 |
| 8 5 6 6 | 1 1 1 1 | 13 13 | 241 | 0.007300 |
| 8 5 6 6 | 1 3 1 1 | 13 15 | 279 | -0.005083 |
| 8 5 6 6 | 1 5 1 1 | 13 17 | 317 | 0.007300 |
| 5 5 7 6 | 2 1 1 1 | 15 13 | 243 | -0.008099 |
| 5 5 7 6 | 1 2 1 1 | 14 14 | 261 | 0.005083 |
| 5 5 7 6 | 3 2 1 1 | 16 14 | 263 | 0.007300 |
| 5 5 7 6 | 6 2 1 1 | 19 14 | 266 | -0.007300 |
| 5 5 7 6 | 3 4 1 1 | 16 16 | 301 | -0.008099 |
| 5 5 7 6 | 6 4 1 1 | 19 16 | 304 | 0.008099 |
| 5 5 7 6 | 2 5 1 1 | 15 17 | 319 | -0.008099 |
| 4 1 1 1 | 1 3 1 1 | 1 3 | 384 | -0.006028 |
| 4 1 1 1 | 1 5 1 1 | 1 5 | 406 | 0.006299 |
| 3 1 2 1 | 1 5 1 1 | 3 5 | 408 | -0.006299 |
| 2 1 3 1 | 1 2 1 2 | 5 7 | 432 | 0.005698 |
| 6 1 7 1 | 1 2 1 1 | 10 2 | 382 | 0.006028 |
| 8 2 5 2 | 1 1 1 1 | 7 11 | 478 | -0.005698 |
| 4 5 1 5 | 1 2 2 1 | 2 16 | 528 | -0.007546 |
| 4 5 1 5 | 1 4 2 1 | 2 18 | 550 | 0.021427 |
| 3 5 2 5 | 1 3 1 1 | 3 17 | 540 | 0.011991 |
| 3 5 2 5 | 2 4 1 1 | 4 18 | 552 | 0.021427 |
| 2 5 3 5 | 2 2 1 1 | 6 16 | 532 | 0.006028 |
| 2 5 3 5 | 1 3 1 1 | 5 17 | 542 | 0.008697 |
| 8 5 5 5 | 1 3 1 1 | 7 17 | 544 | 0.012959 |
| 7 5 6 5 | 2 2 1 1 | 9 16 | 535 | 0.007156 |
| 6 5 7 5 | 2 1 1 1 | 11 15 | 526 | 0.007546 |
| 6 5 7 5 | 1 2 1 1 | 10 16 | 536 | -0.010078 |
| 6 5 7 5 | 2 2 1 1 | 11 16 | 537 | 0.006299 |
| 6 5 7 5 | 1 3 1 1 | 10 17 | 547 | 0.007546 |
| 6 5 7 5 | 1 6 1 1 | 10 20 | 580 | 0.006028 |
| 4 6 1 6 | 1 1 2 1 | 2 21 | 583 | -0.007156 |
| 3 6 2 6 | 1 1 1 1 | 3 21 | 584 | 0.010078 |
| 3 6 2 6 | 2 1 1 1 | 4 21 | 585 | 0.006299 |
| 3 6 2 6 | 1 2 1 1 | 3 22 | 595 | 0.007546 |
| 2 6 3 6 | 2 2 1 1 | 6 22 | 598 | -0.021427 |
| 8 6 5 6 | 1 1 1 1 | 7 21 | 588 | -0.008697 |
| 7 6 6 6 | 2 1 1 1 | 9 21 | 590 | -0.011991 |
| 7 6 6 6 | 1 2 1 1 | 8 22 | 600 | -0.021427 |
| 6 6 7 6 | 2 1 1 1 | 11 21 | 592 | -0.012959 |
| 7 6 1 1 | 2 1 2 2 | 4 3 | 667 | -0.004749 |
| 7 6 1 1 | 1 2 2 2 | 3 4 | 685 | 0.004749 |
| 3 6 5 1 | 2 1 1 2 | 13 3 | 676 | -0.007875 |
| 1 6 7 1 | 2 1 1 1 | 16 1 | 641 | 0.005629 |
| 1 6 7 1 | 5 1 1 1 | 19 1 | 644 | -0.005629 |
| 1 6 7 1 | 1 1 1 2 | 15 3 | 678 | -0.004639 |
| 1 6 7 1 | 2 1 1 2 | 16 3 | 679 | 0.008246 |
| 1 6 7 1 | 5 1 1 2 | 19 3 | 682 | -0.008246 |
| 7 2 1 5 | 1 2 2 1 | 3 13 | 856 | 0.007875 |
| 1 2 7 5 | 1 2 1 1 | 15 13 | 868 | -0.005512 |
| 7 1 1 6 | 1 1 1 1 | 1 14 | 873 | 0.005629 |
| 7 1 1 6 | 1 1 2 1 | 3 14 | 875 | 0.008246 |
| 7 1 1 6 | 1 3 2 1 | 3 16 | 913 | 0.004639 |
| 7 1 1 6 | 1 4 1 1 | 1 17 | 930 | 0.005629 |
| 7 1 1 6 | 1 4 2 1 | 3 17 | 932 | 0.008246 |
| 3 1 5 6 | 2 3 1 1 | 13 16 | 923 | 0.005512 |
| 1 1 7 6 | 1 1 1 1 | 15 14 | 887 | -0.008862 |
| 1 1 7 6 | 2 3 1 1 | 16 16 | 926 | -0.008862 |
| 1 1 7 6 | 5 3 1 1 | 19 16 | 929 | 0.008862 |
| 1 1 7 6 | 1 4 1 1 | 15 17 | 944 | -0.008862 |
| 8 5 1 1 | 1 6 2 1 | 2 6 | 1043 | 0.005367 |
| 8 5 1 1 | 1 1 2 2 | 2 7 | 1054 | -0.012707 |
| 8 5 1 1 | 1 4 2 2 | 2 10 | 1087 | -0.005075 |
| 8 5 1 1 | 1 6 1 2 | 1 12 | 1108 | -0.010108 |
| 8 5 1 1 | 1 6 2 2 | 2 12 | 1109 | 0.011848 |
| 7 5 2 1 | 1 6 1 1 | 3 6 | 1044 | -0.010901 |
| 7 5 2 1 | 1 4 1 2 | 3 10 | 1088 | -0.007538 |
| 7 5 2 1 | 2 4 1 2 | 4 10 | 1089 | 0.008817 |
| 7 5 2 1 | 1 5 1 2 | 3 11 | 1099 | -0.014174 |
| 7 5 2 1 | 1 6 1 2 | 3 12 | 1110 | -0.010718 |
| 7 5 2 1 | 2 6 1 2 | 4 12 | 1111 | 0.013967 |
| 6 5 3 1 | 2 1 1 2 | 6 7 | 1058 | 0.010718 |
| 6 5 3 1 | 1 5 1 2 | 5 11 | 1101 | -0.014174 |
| 4 5 5 1 | 1 5 1 1 | 7 5 | 1037 | 0.005075 |
| 4 5 5 1 | 1 1 1 2 | 7 7 | 1059 | -0.013967 |
| 3 5 6 1 | 1 5 1 1 | 8 5 | 1038 | 0.007538 |
| 3 5 6 1 | 2 5 1 1 | 9 5 | 1039 | -0.008817 |
| 3 5 6 1 | 1 6 1 1 | 8 6 | 1049 | 0.014174 |
| 3 5 6 1 | 1 1 1 2 | 8 7 | 1060 | 0.010108 |
| 3 5 6 1 | 2 1 1 2 | 9 7 | 1061 | -0.011848 |
| 3 5 6 1 | 1 4 1 2 | 8 10 | 1093 | -0.005367 |
| 3 5 6 1 | 2 4 1 2 | 9 10 | 1094 | 0.010901 |
| 3 5 6 1 | 1 5 1 2 | 8 11 | 1104 | 0.012707 |
| 2 5 7 1 | 1 6 1 1 | 10 6 | 1051 | 0.014174 |
| 8 1 1 5 | 1 1 1 1 | 1 17 | 1163 | -0.005833 |
| 8 1 1 5 | 1 1 2 1 | 2 17 | 1164 | 0.005585 |
| 8 1 1 5 | 1 2 1 1 | 1 18 | 1174 | -0.008579 |
| 8 1 1 5 | 1 3 2 1 | 2 19 | 1186 | 0.011807 |
| 7 1 2 5 | 1 2 1 1 | 3 18 | 1176 | -0.007968 |
| 6 1 3 5 | 1 2 1 1 | 5 18 | 1178 | 0.004928 |
| 6 1 3 5 | 2 2 1 1 | 6 18 | 1179 | 0.006760 |
| 4 1 5 5 | 1 1 1 1 | 7 17 | 1169 | 0.008233 |
| 4 1 5 5 | 1 5 1 1 | 7 21 | 1213 | 0.005833 |
| 3 1 6 5 | 2 4 1 1 | 9 20 | 1204 | -0.005108 |
| 3 1 6 5 | 1 5 1 1 | 8 21 | 1214 | -0.005585 |
| 2 1 7 5 | 2 2 1 1 | 11 18 | 1184 | 0.009768 |
| 2 1 7 5 | 1 3 1 1 | 10 19 | 1194 | -0.004693 |
| 8 2 1 6 | 1 1 2 1 | 2 22 | 1219 | -0.008233 |
| 8 2 1 6 | 1 2 1 1 | 1 23 | 1229 | -0.006760 |
| 6 2 3 6 | 2 2 1 1 | 6 23 | 1234 | -0.011807 |
| 4 2 5 6 | 1 1 1 1 | 7 22 | 1224 | 0.007968 |
| 3 2 6 6 | 2 1 1 1 | 9 22 | 1226 | 0.008579 |
| 3 2 6 6 | 1 2 1 1 | 8 23 | 1236 | -0.009768 |
| 2 2 7 6 | 2 1 1 1 | 11 22 | 1228 | -0.004928 |
| 7 3 2 7 | 2 2 1 1 | 4 25 | 1254 | 0.005108 |
| 6 3 3 7 | 1 1 1 1 | 5 24 | 1244 | 0.004693 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9948
Printed all single excitations greater than 0.198687
Printed all double excitations greater than 0.004576
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 34.9090 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5823 %
Double Excitation Contribution : 1.4177 %
||T1||/||T2|| : 8.3389
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 | 10 | | 0.700190 |
| 7 6 | 1 1 | 8 | | 0.700190 |
+-----------------------------------------------------------------------------+
| 4 5 1 5 | 1 4 2 1 | 2 18 | 550 | -0.028778 |
| 7 6 6 6 | 1 2 1 1 | 8 22 | 600 | -0.028778 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9911
Printed all single excitations greater than 0.198577
Printed all double excitations greater than 0.023813
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.269823
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.269822 34.553624
Converged root to diff. 0.000001 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -195.369206775492756
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 34.5536 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6912 %
Double Excitation Contribution : 1.3088 %
||T1||/||T2|| : 8.6837
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 | 10 | | 0.699514 |
| 7 6 | 1 1 | 8 | | -0.699514 |
+-----------------------------------------------------------------------------+
| 7 2 5 1 | 1 2 1 2 | 11 4 | 68 | 0.010139 |
| 8 2 6 1 | 1 1 1 2 | 13 3 | 51 | 0.008051 |
| 8 2 6 1 | 1 2 1 2 | 13 4 | 70 | 0.005368 |
| 5 2 7 1 | 2 2 1 2 | 15 4 | 72 | -0.004615 |
| 7 1 5 2 | 1 1 1 1 | 11 5 | 87 | 0.009666 |
| 7 1 5 2 | 1 2 1 1 | 11 6 | 106 | -0.005016 |
| 7 1 5 2 | 1 4 1 1 | 11 8 | 144 | 0.009666 |
| 8 1 6 2 | 1 1 1 1 | 13 5 | 89 | 0.005423 |
| 8 1 6 2 | 1 4 1 1 | 13 8 | 146 | 0.005423 |
| 5 1 7 2 | 2 1 1 1 | 15 5 | 91 | -0.006757 |
| 5 1 7 2 | 2 4 1 1 | 15 8 | 148 | -0.006757 |
| 3 6 1 5 | 2 1 2 1 | 4 11 | 194 | -0.010139 |
| 4 6 2 5 | 1 1 1 1 | 5 11 | 195 | 0.005016 |
| 1 6 3 5 | 2 1 1 1 | 7 11 | 197 | 0.009666 |
| 1 6 3 5 | 5 1 1 1 | 10 11 | 200 | -0.009666 |
| 8 6 6 5 | 1 1 1 1 | 13 11 | 203 | 0.010063 |
| 5 6 7 5 | 3 1 1 1 | 16 11 | 206 | 0.011557 |
| 5 6 7 5 | 6 1 1 1 | 19 11 | 209 | -0.011557 |
| 3 5 1 6 | 1 2 2 1 | 3 14 | 250 | -0.008051 |
| 3 5 1 6 | 2 2 2 1 | 4 14 | 251 | -0.005368 |
| 3 5 1 6 | 2 4 2 1 | 4 16 | 289 | 0.004615 |
| 1 5 3 6 | 2 2 1 1 | 7 14 | 254 | 0.005423 |
| 1 5 3 6 | 5 2 1 1 | 10 14 | 257 | -0.005423 |
| 1 5 3 6 | 2 4 1 1 | 7 16 | 292 | -0.006757 |
| 1 5 3 6 | 5 4 1 1 | 10 16 | 295 | 0.006757 |
| 7 5 5 6 | 1 1 1 1 | 11 13 | 239 | 0.011557 |
| 7 5 5 6 | 1 2 1 1 | 11 14 | 258 | -0.010063 |
| 7 5 5 6 | 1 5 1 1 | 11 17 | 315 | 0.011557 |
| 8 5 6 6 | 1 1 1 1 | 13 13 | 241 | 0.007300 |
| 8 5 6 6 | 1 3 1 1 | 13 15 | 279 | -0.005083 |
| 8 5 6 6 | 1 5 1 1 | 13 17 | 317 | 0.007300 |
| 5 5 7 6 | 2 1 1 1 | 15 13 | 243 | -0.008099 |
| 5 5 7 6 | 1 2 1 1 | 14 14 | 261 | 0.005083 |
| 5 5 7 6 | 3 2 1 1 | 16 14 | 263 | 0.007300 |
| 5 5 7 6 | 6 2 1 1 | 19 14 | 266 | -0.007300 |
| 5 5 7 6 | 3 4 1 1 | 16 16 | 301 | -0.008099 |
| 5 5 7 6 | 6 4 1 1 | 19 16 | 304 | 0.008099 |
| 5 5 7 6 | 2 5 1 1 | 15 17 | 319 | -0.008099 |
| 4 1 1 1 | 1 3 1 1 | 1 3 | 384 | -0.006028 |
| 4 1 1 1 | 1 5 1 1 | 1 5 | 406 | 0.006299 |
| 3 1 2 1 | 1 5 1 1 | 3 5 | 408 | -0.006299 |
| 2 1 3 1 | 1 2 1 2 | 5 7 | 432 | 0.005698 |
| 6 1 7 1 | 1 2 1 1 | 10 2 | 382 | 0.006028 |
| 8 2 5 2 | 1 1 1 1 | 7 11 | 478 | -0.005698 |
| 4 5 1 5 | 1 2 2 1 | 2 16 | 528 | -0.007546 |
| 4 5 1 5 | 1 4 2 1 | 2 18 | 550 | 0.021427 |
| 3 5 2 5 | 1 3 1 1 | 3 17 | 540 | 0.011991 |
| 3 5 2 5 | 2 4 1 1 | 4 18 | 552 | 0.021427 |
| 2 5 3 5 | 2 2 1 1 | 6 16 | 532 | 0.006028 |
| 2 5 3 5 | 1 3 1 1 | 5 17 | 542 | 0.008697 |
| 8 5 5 5 | 1 3 1 1 | 7 17 | 544 | 0.012959 |
| 7 5 6 5 | 2 2 1 1 | 9 16 | 535 | 0.007156 |
| 6 5 7 5 | 2 1 1 1 | 11 15 | 526 | 0.007546 |
| 6 5 7 5 | 1 2 1 1 | 10 16 | 536 | -0.010078 |
| 6 5 7 5 | 2 2 1 1 | 11 16 | 537 | 0.006299 |
| 6 5 7 5 | 1 3 1 1 | 10 17 | 547 | 0.007546 |
| 6 5 7 5 | 1 6 1 1 | 10 20 | 580 | 0.006028 |
| 4 6 1 6 | 1 1 2 1 | 2 21 | 583 | -0.007156 |
| 3 6 2 6 | 1 1 1 1 | 3 21 | 584 | 0.010078 |
| 3 6 2 6 | 2 1 1 1 | 4 21 | 585 | 0.006299 |
| 3 6 2 6 | 1 2 1 1 | 3 22 | 595 | 0.007546 |
| 2 6 3 6 | 2 2 1 1 | 6 22 | 598 | -0.021427 |
| 8 6 5 6 | 1 1 1 1 | 7 21 | 588 | -0.008697 |
| 7 6 6 6 | 2 1 1 1 | 9 21 | 590 | -0.011991 |
| 7 6 6 6 | 1 2 1 1 | 8 22 | 600 | -0.021427 |
| 6 6 7 6 | 2 1 1 1 | 11 21 | 592 | -0.012959 |
| 7 6 1 1 | 2 1 2 2 | 4 3 | 667 | -0.004749 |
| 7 6 1 1 | 1 2 2 2 | 3 4 | 685 | 0.004749 |
| 3 6 5 1 | 2 1 1 2 | 13 3 | 676 | -0.007875 |
| 1 6 7 1 | 2 1 1 1 | 16 1 | 641 | 0.005629 |
| 1 6 7 1 | 5 1 1 1 | 19 1 | 644 | -0.005629 |
| 1 6 7 1 | 1 1 1 2 | 15 3 | 678 | -0.004639 |
| 1 6 7 1 | 2 1 1 2 | 16 3 | 679 | 0.008246 |
| 1 6 7 1 | 5 1 1 2 | 19 3 | 682 | -0.008246 |
| 7 2 1 5 | 1 2 2 1 | 3 13 | 856 | 0.007875 |
| 1 2 7 5 | 1 2 1 1 | 15 13 | 868 | -0.005512 |
| 7 1 1 6 | 1 1 1 1 | 1 14 | 873 | 0.005629 |
| 7 1 1 6 | 1 1 2 1 | 3 14 | 875 | 0.008246 |
| 7 1 1 6 | 1 3 2 1 | 3 16 | 913 | 0.004639 |
| 7 1 1 6 | 1 4 1 1 | 1 17 | 930 | 0.005629 |
| 7 1 1 6 | 1 4 2 1 | 3 17 | 932 | 0.008246 |
| 3 1 5 6 | 2 3 1 1 | 13 16 | 923 | 0.005512 |
| 1 1 7 6 | 1 1 1 1 | 15 14 | 887 | -0.008862 |
| 1 1 7 6 | 2 3 1 1 | 16 16 | 926 | -0.008862 |
| 1 1 7 6 | 5 3 1 1 | 19 16 | 929 | 0.008862 |
| 1 1 7 6 | 1 4 1 1 | 15 17 | 944 | -0.008862 |
| 8 5 1 1 | 1 6 2 1 | 2 6 | 1043 | 0.005367 |
| 8 5 1 1 | 1 1 2 2 | 2 7 | 1054 | -0.012707 |
| 8 5 1 1 | 1 4 2 2 | 2 10 | 1087 | -0.005075 |
| 8 5 1 1 | 1 6 1 2 | 1 12 | 1108 | -0.010108 |
| 8 5 1 1 | 1 6 2 2 | 2 12 | 1109 | 0.011848 |
| 7 5 2 1 | 1 6 1 1 | 3 6 | 1044 | -0.010901 |
| 7 5 2 1 | 1 4 1 2 | 3 10 | 1088 | -0.007538 |
| 7 5 2 1 | 2 4 1 2 | 4 10 | 1089 | 0.008817 |
| 7 5 2 1 | 1 5 1 2 | 3 11 | 1099 | -0.014174 |
| 7 5 2 1 | 1 6 1 2 | 3 12 | 1110 | -0.010718 |
| 7 5 2 1 | 2 6 1 2 | 4 12 | 1111 | 0.013967 |
| 6 5 3 1 | 2 1 1 2 | 6 7 | 1058 | 0.010718 |
| 6 5 3 1 | 1 5 1 2 | 5 11 | 1101 | -0.014174 |
| 4 5 5 1 | 1 5 1 1 | 7 5 | 1037 | 0.005075 |
| 4 5 5 1 | 1 1 1 2 | 7 7 | 1059 | -0.013967 |
| 3 5 6 1 | 1 5 1 1 | 8 5 | 1038 | 0.007538 |
| 3 5 6 1 | 2 5 1 1 | 9 5 | 1039 | -0.008817 |
| 3 5 6 1 | 1 6 1 1 | 8 6 | 1049 | 0.014174 |
| 3 5 6 1 | 1 1 1 2 | 8 7 | 1060 | 0.010108 |
| 3 5 6 1 | 2 1 1 2 | 9 7 | 1061 | -0.011848 |
| 3 5 6 1 | 1 4 1 2 | 8 10 | 1093 | -0.005367 |
| 3 5 6 1 | 2 4 1 2 | 9 10 | 1094 | 0.010901 |
| 3 5 6 1 | 1 5 1 2 | 8 11 | 1104 | 0.012707 |
| 2 5 7 1 | 1 6 1 1 | 10 6 | 1051 | 0.014174 |
| 8 1 1 5 | 1 1 1 1 | 1 17 | 1163 | -0.005833 |
| 8 1 1 5 | 1 1 2 1 | 2 17 | 1164 | 0.005585 |
| 8 1 1 5 | 1 2 1 1 | 1 18 | 1174 | -0.008579 |
| 8 1 1 5 | 1 3 2 1 | 2 19 | 1186 | 0.011807 |
| 7 1 2 5 | 1 2 1 1 | 3 18 | 1176 | -0.007968 |
| 6 1 3 5 | 1 2 1 1 | 5 18 | 1178 | 0.004928 |
| 6 1 3 5 | 2 2 1 1 | 6 18 | 1179 | 0.006760 |
| 4 1 5 5 | 1 1 1 1 | 7 17 | 1169 | 0.008233 |
| 4 1 5 5 | 1 5 1 1 | 7 21 | 1213 | 0.005833 |
| 3 1 6 5 | 2 4 1 1 | 9 20 | 1204 | -0.005108 |
| 3 1 6 5 | 1 5 1 1 | 8 21 | 1214 | -0.005585 |
| 2 1 7 5 | 2 2 1 1 | 11 18 | 1184 | 0.009768 |
| 2 1 7 5 | 1 3 1 1 | 10 19 | 1194 | -0.004693 |
| 8 2 1 6 | 1 1 2 1 | 2 22 | 1219 | -0.008233 |
| 8 2 1 6 | 1 2 1 1 | 1 23 | 1229 | -0.006760 |
| 6 2 3 6 | 2 2 1 1 | 6 23 | 1234 | -0.011807 |
| 4 2 5 6 | 1 1 1 1 | 7 22 | 1224 | 0.007968 |
| 3 2 6 6 | 2 1 1 1 | 9 22 | 1226 | 0.008579 |
| 3 2 6 6 | 1 2 1 1 | 8 23 | 1236 | -0.009768 |
| 2 2 7 6 | 2 1 1 1 | 11 22 | 1228 | -0.004928 |
| 7 3 2 7 | 2 2 1 1 | 4 25 | 1254 | 0.005108 |
| 6 3 3 7 | 1 1 1 1 | 5 24 | 1244 | 0.004693 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9948
Printed all single excitations greater than 0.198687
Printed all double excitations greater than 0.004576
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2533
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= 1.795346
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.2303768893 33.4802582572
2 1.2699297822 34.5565472218
3 1.4377126276 39.1221506920
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -195.408652253877705
@@ 4 2 -195.369099361001815
@@ 4 3 -195.201316515595039
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 33.4803 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6103 %
Double Excitation Contribution (+/-): 0.1016 % / 0.2881 %
||T1||/||T2|| : 15.9882
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 | 10 | | 0.700356 |
| 7 6 | 1 1 | 8 | | 0.700356 |
+-----------------------------------------------------------------------------+
| 7 2 5 1 | 1 2 1 2 | 11 4 | (-) 68 | 0.004948 |
| 8 2 6 1 | 1 1 1 2 | 13 3 | (+) 51 | -0.003243 |
| 8 2 6 1 | 1 1 1 2 | 13 3 | (-) 51 | -0.002961 |
| 8 2 6 1 | 1 2 1 2 | 13 4 | (-) 70 | -0.002781 |
| 5 2 7 1 | 1 1 1 2 | 14 3 | (+) 52 | 0.004617 |
| 7 1 5 2 | 1 1 1 1 | 11 5 | (+) 87 | 0.002957 |
| 7 1 5 2 | 1 1 1 1 | 11 5 | (-) 87 | 0.004838 |
| 7 1 5 2 | 1 2 1 1 | 11 6 | (-) 106 | -0.002522 |
| 7 1 5 2 | 1 3 1 1 | 11 7 | (+) 125 | -0.005064 |
| 7 1 5 2 | 1 4 1 1 | 11 8 | (+) 144 | 0.002990 |
| 7 1 5 2 | 1 4 1 1 | 11 8 | (-) 144 | 0.004604 |
| 8 1 6 2 | 1 1 1 1 | 13 5 | (-) 89 | -0.002549 |
| 8 1 6 2 | 1 4 1 1 | 13 8 | (-) 146 | -0.002720 |
| 5 1 7 2 | 2 1 1 1 | 15 5 | (-) 91 | 0.003165 |
| 5 1 7 2 | 2 4 1 1 | 15 8 | (-) 148 | 0.003422 |
| 3 6 1 5 | 2 1 2 1 | 4 11 | (-) 194 | -0.004948 |
| 4 6 2 5 | 1 1 1 1 | 5 11 | (-) 195 | 0.002522 |
| 1 6 3 5 | 1 1 1 1 | 6 11 | (+) 196 | -0.005064 |
| 1 6 3 5 | 2 1 1 1 | 7 11 | (+) 197 | -0.002990 |
| 1 6 3 5 | 2 1 1 1 | 7 11 | (-) 197 | 0.004604 |
| 1 6 3 5 | 5 1 1 1 | 10 11 | (+) 200 | 0.002957 |
| 1 6 3 5 | 5 1 1 1 | 10 11 | (-) 200 | -0.004838 |
| 8 6 6 5 | 1 1 1 1 | 13 11 | (-) 203 | 0.004588 |
| 5 6 7 5 | 1 1 1 1 | 14 11 | (-) 204 | 0.003647 |
| 5 6 7 5 | 2 1 1 1 | 15 11 | (-) 205 | -0.003580 |
| 5 6 7 5 | 3 1 1 1 | 16 11 | (-) 206 | 0.003674 |
| 5 6 7 5 | 6 1 1 1 | 19 11 | (+) 209 | 0.002553 |
| 5 6 7 5 | 6 1 1 1 | 19 11 | (-) 209 | -0.005740 |
| 3 5 1 6 | 1 2 2 1 | 3 14 | (+) 250 | -0.003243 |
| 3 5 1 6 | 1 2 2 1 | 3 14 | (-) 250 | 0.002961 |
| 3 5 1 6 | 2 2 2 1 | 4 14 | (-) 251 | 0.002781 |
| 3 5 1 6 | 1 3 2 1 | 3 15 | (+) 269 | 0.004617 |
| 1 5 3 6 | 2 2 1 1 | 7 14 | (-) 254 | -0.002720 |
| 1 5 3 6 | 5 2 1 1 | 10 14 | (-) 257 | 0.002549 |
| 1 5 3 6 | 2 4 1 1 | 7 16 | (-) 292 | 0.003422 |
| 1 5 3 6 | 5 4 1 1 | 10 16 | (-) 295 | -0.003165 |
| 7 5 5 6 | 1 1 1 1 | 11 13 | (+) 239 | 0.002553 |
| 7 5 5 6 | 1 1 1 1 | 11 13 | (-) 239 | 0.005740 |
| 7 5 5 6 | 1 2 1 1 | 11 14 | (-) 258 | -0.004588 |
| 7 5 5 6 | 1 3 1 1 | 11 15 | (-) 277 | -0.003647 |
| 7 5 5 6 | 1 4 1 1 | 11 16 | (-) 296 | 0.003580 |
| 7 5 5 6 | 1 5 1 1 | 11 17 | (-) 315 | 0.003674 |
| 8 5 6 6 | 1 3 1 1 | 13 15 | (-) 279 | 0.002500 |
| 8 5 6 6 | 1 5 1 1 | 13 17 | (+) 317 | -0.002652 |
| 8 5 6 6 | 1 5 1 1 | 13 17 | (-) 317 | -0.003629 |
| 5 5 7 6 | 1 2 1 1 | 14 14 | (-) 261 | -0.002500 |
| 5 5 7 6 | 3 2 1 1 | 16 14 | (-) 263 | -0.003629 |
| 5 5 7 6 | 3 4 1 1 | 16 16 | (-) 301 | 0.004035 |
| 5 5 7 6 | 2 5 1 1 | 15 17 | (+) 319 | 0.003080 |
| 5 5 7 6 | 2 5 1 1 | 15 17 | (-) 319 | 0.004035 |
| 3 1 2 1 | 1 2 1 2 | 3 7 | (+) 430 | -0.005724 |
| 8 1 5 1 | 1 4 1 2 | 7 9 | (+) 456 | -0.005020 |
| 7 2 6 2 | 2 1 1 1 | 9 11 | (+) 480 | -0.005724 |
| 7 3 6 3 | 2 1 1 1 | 9 13 | (+) 502 | -0.005020 |
| 4 5 1 5 | 1 4 2 1 | 2 18 | (-) 550 | 0.011704 |
| 3 5 2 5 | 1 3 1 1 | 3 17 | (-) 540 | 0.005808 |
| 3 5 2 5 | 2 3 1 1 | 4 17 | (+) 541 | -0.006043 |
| 3 5 2 5 | 2 4 1 1 | 4 18 | (-) 552 | 0.005920 |
| 2 5 3 5 | 2 2 1 1 | 6 16 | (-) 532 | 0.003009 |
| 2 5 3 5 | 1 3 1 1 | 5 17 | (+) 542 | -0.008279 |
| 2 5 3 5 | 1 3 1 1 | 5 17 | (-) 542 | 0.003843 |
| 8 5 5 5 | 1 3 1 1 | 7 17 | (-) 544 | 0.006786 |
| 7 5 6 5 | 2 2 1 1 | 9 16 | (-) 535 | 0.003725 |
| 7 5 6 5 | 1 3 1 1 | 8 17 | (+) 545 | 0.003754 |
| 6 5 7 5 | 1 2 1 1 | 10 16 | (+) 536 | 0.002893 |
| 6 5 7 5 | 1 2 1 1 | 10 16 | (-) 536 | -0.005247 |
| 6 5 7 5 | 2 2 1 1 | 11 16 | (-) 537 | 0.003152 |
| 6 5 7 5 | 1 3 1 1 | 10 17 | (-) 547 | 0.003772 |
| 6 5 7 5 | 1 6 1 1 | 10 20 | (-) 580 | -0.003009 |
| 4 6 1 6 | 1 1 2 1 | 2 21 | (-) 583 | 0.003725 |
| 4 6 1 6 | 1 2 1 1 | 1 22 | (+) 593 | 0.003754 |
| 3 6 2 6 | 1 1 1 1 | 3 21 | (+) 584 | 0.002893 |
| 3 6 2 6 | 1 1 1 1 | 3 21 | (-) 584 | -0.005247 |
| 3 6 2 6 | 2 1 1 1 | 4 21 | (-) 585 | -0.003152 |
| 3 6 2 6 | 1 2 1 1 | 3 22 | (-) 595 | -0.003772 |
| 2 6 3 6 | 2 2 1 1 | 6 22 | (-) 598 | 0.005920 |
| 8 6 5 6 | 1 1 1 1 | 7 21 | (+) 588 | -0.008279 |
| 8 6 5 6 | 1 1 1 1 | 7 21 | (-) 588 | 0.003843 |
| 7 6 6 6 | 2 1 1 1 | 9 21 | (-) 590 | 0.005808 |
| 7 6 6 6 | 1 2 1 1 | 8 22 | (-) 600 | 0.011704 |
| 6 6 7 6 | 1 1 1 1 | 10 21 | (+) 591 | -0.006043 |
| 6 6 7 6 | 2 1 1 1 | 11 21 | (-) 592 | 0.006786 |
| 3 6 5 1 | 2 1 1 2 | 13 3 | (-) 676 | -0.003867 |
| 1 6 7 1 | 5 1 1 1 | 19 1 | (-) 644 | -0.002786 |
| 1 6 7 1 | 2 1 1 2 | 16 3 | (-) 679 | 0.002611 |
| 1 6 7 1 | 5 1 1 2 | 19 3 | (-) 682 | -0.004127 |
| 7 2 1 5 | 1 2 2 1 | 3 13 | (-) 856 | 0.003867 |
| 1 2 7 5 | 1 2 1 1 | 15 13 | (-) 868 | 0.002825 |
| 7 1 1 6 | 1 1 1 1 | 1 14 | (-) 873 | 0.002786 |
| 7 1 1 6 | 1 1 2 1 | 3 14 | (-) 875 | 0.004127 |
| 7 1 1 6 | 1 4 2 1 | 3 17 | (-) 932 | 0.002611 |
| 3 1 5 6 | 2 3 1 1 | 13 16 | (-) 923 | -0.002825 |
| 1 1 7 6 | 2 3 1 1 | 16 16 | (-) 926 | 0.004380 |
| 1 1 7 6 | 1 4 1 1 | 15 17 | (+) 944 | 0.003504 |
| 1 1 7 6 | 1 4 1 1 | 15 17 | (-) 944 | 0.004380 |
| 8 5 1 1 | 1 6 2 1 | 2 6 | (-) 1043 | 0.002779 |
| 8 5 1 1 | 1 1 2 2 | 2 7 | (-) 1054 | -0.006360 |
| 8 5 1 1 | 1 4 2 2 | 2 10 | (-) 1087 | 0.002534 |
| 8 5 1 1 | 1 6 1 2 | 1 12 | (-) 1108 | 0.004511 |
| 8 5 1 1 | 1 6 2 2 | 2 12 | (-) 1109 | -0.005726 |
| 7 5 2 1 | 1 6 1 1 | 3 6 | (+) 1044 | 0.005818 |
| 7 5 2 1 | 1 6 1 1 | 3 6 | (-) 1044 | -0.005429 |
| 7 5 2 1 | 1 4 1 2 | 3 10 | (-) 1088 | 0.003674 |
| 7 5 2 1 | 2 4 1 2 | 4 10 | (-) 1089 | -0.004355 |
| 7 5 2 1 | 1 5 1 2 | 3 11 | (-) 1099 | 0.004768 |
| 7 5 2 1 | 1 6 1 2 | 3 12 | (-) 1110 | 0.006371 |
| 7 5 2 1 | 2 6 1 2 | 4 12 | (-) 1111 | -0.007304 |
| 6 5 3 1 | 2 1 1 2 | 6 7 | (-) 1058 | 0.006371 |
| 6 5 3 1 | 1 5 1 2 | 5 11 | (-) 1101 | 0.007022 |
| 4 5 5 1 | 1 5 1 1 | 7 5 | (-) 1037 | 0.002534 |
| 4 5 5 1 | 1 1 1 2 | 7 7 | (-) 1059 | -0.007304 |
| 3 5 6 1 | 1 5 1 1 | 8 5 | (-) 1038 | 0.003674 |
| 3 5 6 1 | 2 5 1 1 | 9 5 | (-) 1039 | -0.004355 |
| 3 5 6 1 | 1 6 1 1 | 8 6 | (-) 1049 | 0.007022 |
| 3 5 6 1 | 1 1 1 2 | 8 7 | (-) 1060 | 0.004511 |
| 3 5 6 1 | 2 1 1 2 | 9 7 | (-) 1061 | -0.005726 |
| 3 5 6 1 | 1 4 1 2 | 8 10 | (-) 1093 | 0.002779 |
| 3 5 6 1 | 2 4 1 2 | 9 10 | (+) 1094 | 0.005818 |
| 3 5 6 1 | 2 4 1 2 | 9 10 | (-) 1094 | -0.005429 |
| 3 5 6 1 | 1 5 1 2 | 8 11 | (-) 1104 | -0.006360 |
| 2 5 7 1 | 1 6 1 1 | 10 6 | (-) 1051 | 0.004768 |
| 8 1 1 5 | 1 1 1 1 | 1 17 | (-) 1163 | -0.002796 |
| 8 1 1 5 | 1 1 2 1 | 2 17 | (-) 1164 | 0.002561 |
| 8 1 1 5 | 1 2 1 1 | 1 18 | (-) 1174 | -0.003895 |
| 8 1 1 5 | 1 3 2 1 | 2 19 | (+) 1186 | -0.004039 |
| 8 1 1 5 | 1 3 2 1 | 2 19 | (-) 1186 | 0.005607 |
| 7 1 2 5 | 1 2 1 1 | 3 18 | (-) 1176 | -0.005594 |
| 6 1 3 5 | 1 2 1 1 | 5 18 | (-) 1178 | 0.002661 |
| 6 1 3 5 | 2 2 1 1 | 6 18 | (+) 1179 | -0.004903 |
| 6 1 3 5 | 2 2 1 1 | 6 18 | (-) 1179 | 0.002654 |
| 6 1 3 5 | 2 4 1 1 | 6 20 | (-) 1201 | 0.002778 |
| 4 1 5 5 | 1 1 1 1 | 7 17 | (-) 1169 | 0.003599 |
| 4 1 5 5 | 1 5 1 1 | 7 21 | (-) 1213 | -0.002796 |
| 3 1 6 5 | 2 4 1 1 | 9 20 | (-) 1204 | -0.002636 |
| 3 1 6 5 | 1 5 1 1 | 8 21 | (-) 1214 | 0.002561 |
| 2 1 7 5 | 2 2 1 1 | 11 18 | (-) 1184 | 0.004193 |
| 8 2 1 6 | 1 1 2 1 | 2 22 | (-) 1219 | 0.003599 |
| 8 2 1 6 | 1 2 1 1 | 1 23 | (+) 1229 | -0.004903 |
| 8 2 1 6 | 1 2 1 1 | 1 23 | (-) 1229 | 0.002654 |
| 6 2 3 6 | 2 2 1 1 | 6 23 | (-) 1234 | 0.005607 |
| 4 2 5 6 | 1 1 1 1 | 7 22 | (-) 1224 | -0.005594 |
| 3 2 6 6 | 2 1 1 1 | 9 22 | (-) 1226 | -0.003895 |
| 3 2 6 6 | 1 2 1 1 | 8 23 | (-) 1236 | 0.004193 |
| 2 2 7 6 | 2 1 1 1 | 11 22 | (-) 1228 | 0.002661 |
| 7 3 2 7 | 2 2 1 1 | 4 25 | (-) 1254 | -0.002636 |
| 3 3 6 7 | 1 2 1 1 | 8 25 | (+) 1258 | 0.004039 |
| 2 3 7 7 | 1 1 1 1 | 10 24 | (-) 1249 | 0.002778 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9920
Printed all single excitations greater than 0.199610
Printed all double excitations greater than 0.002497
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 34.5565 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5415 %
Double Excitation Contribution (+/-): 0.1120 % / 0.3465 %
||T1||/||T2|| : 14.7349
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 | 10 | | 0.702605 |
| 7 6 | 1 1 | 8 | | -0.702605 |
+-----------------------------------------------------------------------------+
| 4 5 1 5 | 1 4 2 1 | 2 18 | (-) 550 | -0.015478 |
| 7 6 6 6 | 1 2 1 1 | 8 22 | (-) 600 | 0.015478 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9939
Printed all single excitations greater than 0.199541
Printed all double excitations greater than 0.013542
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 39.1222 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0091 %
Double Excitation Contribution (+/-): 0.1336 % / 99.8573 %
||T1||/||T2|| : 0.0095
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 10 | | 0.006384 |
| 7 6 | 1 1 | 8 | | -0.006384 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 13 14 | (-) 260 | 0.942077 |
| 4 1 6 6 | 1 2 1 1 | 14 15 | (-) 905 | -0.280514 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9830
Printed all single excitations greater than 0.001904
Printed all double excitations greater than 0.199991
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.437713
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.230357 33.479717
2 1.269916 34.556176
3 1.458312 39.682693
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= 1.458312
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.230361 33.479823
2 1.269920 34.556284
3 1.457245 39.653655
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= 1.457245
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.230361 33.479818
2 1.269920 34.556279
3 1.457301 39.655167
Converged root to diff. -0.000056 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -195.181728517366366
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 33.4798 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6117 %
Double Excitation Contribution (+/-): 0.1012 % / 0.2871 %
||T1||/||T2|| : 16.0169
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 | 10 | | 0.700358 |
| 7 6 | 1 1 | 8 | | 0.700358 |
+-----------------------------------------------------------------------------+
| 7 2 5 1 | 1 2 1 2 | 11 4 | (-) 68 | 0.004945 |
| 8 2 6 1 | 1 1 1 2 | 13 3 | (+) 51 | -0.003197 |
| 8 2 6 1 | 1 1 1 2 | 13 3 | (-) 51 | -0.002928 |
| 8 2 6 1 | 1 2 1 2 | 13 4 | (-) 70 | -0.002779 |
| 5 2 7 1 | 1 1 1 2 | 14 3 | (+) 52 | 0.004605 |
| 7 1 5 2 | 1 1 1 1 | 11 5 | (+) 87 | 0.002956 |
| 7 1 5 2 | 1 1 1 1 | 11 5 | (-) 87 | 0.004836 |
| 7 1 5 2 | 1 2 1 1 | 11 6 | (-) 106 | -0.002516 |
| 7 1 5 2 | 1 3 1 1 | 11 7 | (+) 125 | -0.005052 |
| 7 1 5 2 | 1 4 1 1 | 11 8 | (+) 144 | 0.002989 |
| 7 1 5 2 | 1 4 1 1 | 11 8 | (-) 144 | 0.004601 |
| 8 1 6 2 | 1 1 1 1 | 13 5 | (-) 89 | -0.002546 |
| 8 1 6 2 | 1 4 1 1 | 13 8 | (-) 146 | -0.002717 |
| 5 1 7 2 | 2 1 1 1 | 15 5 | (-) 91 | 0.003164 |
| 5 1 7 2 | 2 4 1 1 | 15 8 | (-) 148 | 0.003421 |
| 3 6 1 5 | 2 1 2 1 | 4 11 | (-) 194 | -0.004945 |
| 4 6 2 5 | 1 1 1 1 | 5 11 | (-) 195 | 0.002516 |
| 1 6 3 5 | 1 1 1 1 | 6 11 | (+) 196 | -0.005052 |
| 1 6 3 5 | 2 1 1 1 | 7 11 | (+) 197 | -0.002989 |
| 1 6 3 5 | 2 1 1 1 | 7 11 | (-) 197 | 0.004601 |
| 1 6 3 5 | 5 1 1 1 | 10 11 | (+) 200 | 0.002956 |
| 1 6 3 5 | 5 1 1 1 | 10 11 | (-) 200 | -0.004836 |
| 8 6 6 5 | 1 1 1 1 | 13 11 | (-) 203 | 0.004566 |
| 5 6 7 5 | 1 1 1 1 | 14 11 | (-) 204 | 0.003640 |
| 5 6 7 5 | 2 1 1 1 | 15 11 | (-) 205 | -0.003577 |
| 5 6 7 5 | 3 1 1 1 | 16 11 | (-) 206 | 0.003674 |
| 5 6 7 5 | 6 1 1 1 | 19 11 | (+) 209 | 0.002553 |
| 5 6 7 5 | 6 1 1 1 | 19 11 | (-) 209 | -0.005738 |
| 3 5 1 6 | 1 2 2 1 | 3 14 | (+) 250 | -0.003197 |
| 3 5 1 6 | 1 2 2 1 | 3 14 | (-) 250 | 0.002928 |
| 3 5 1 6 | 2 2 2 1 | 4 14 | (-) 251 | 0.002779 |
| 3 5 1 6 | 1 3 2 1 | 3 15 | (+) 269 | 0.004605 |
| 1 5 3 6 | 2 2 1 1 | 7 14 | (-) 254 | -0.002717 |
| 1 5 3 6 | 5 2 1 1 | 10 14 | (-) 257 | 0.002546 |
| 1 5 3 6 | 2 4 1 1 | 7 16 | (-) 292 | 0.003421 |
| 1 5 3 6 | 5 4 1 1 | 10 16 | (-) 295 | -0.003164 |
| 7 5 5 6 | 1 1 1 1 | 11 13 | (+) 239 | 0.002553 |
| 7 5 5 6 | 1 1 1 1 | 11 13 | (-) 239 | 0.005738 |
| 7 5 5 6 | 1 2 1 1 | 11 14 | (-) 258 | -0.004566 |
| 7 5 5 6 | 1 3 1 1 | 11 15 | (-) 277 | -0.003640 |
| 7 5 5 6 | 1 4 1 1 | 11 16 | (-) 296 | 0.003577 |
| 7 5 5 6 | 1 5 1 1 | 11 17 | (-) 315 | 0.003674 |
| 8 5 6 6 | 1 5 1 1 | 13 17 | (+) 317 | -0.002651 |
| 8 5 6 6 | 1 5 1 1 | 13 17 | (-) 317 | -0.003624 |
| 5 5 7 6 | 3 2 1 1 | 16 14 | (-) 263 | -0.003624 |
| 5 5 7 6 | 3 4 1 1 | 16 16 | (-) 301 | 0.004034 |
| 5 5 7 6 | 2 5 1 1 | 15 17 | (+) 319 | 0.003079 |
| 5 5 7 6 | 2 5 1 1 | 15 17 | (-) 319 | 0.004034 |
| 3 1 2 1 | 1 2 1 2 | 3 7 | (+) 430 | -0.005700 |
| 8 1 5 1 | 1 4 1 2 | 7 9 | (+) 456 | -0.005016 |
| 7 2 6 2 | 2 1 1 1 | 9 11 | (+) 480 | -0.005700 |
| 7 3 6 3 | 2 1 1 1 | 9 13 | (+) 502 | -0.005016 |
| 4 5 1 5 | 1 4 2 1 | 2 18 | (-) 550 | 0.011667 |
| 3 5 2 5 | 1 3 1 1 | 3 17 | (-) 540 | 0.005802 |
| 3 5 2 5 | 2 3 1 1 | 4 17 | (+) 541 | -0.006041 |
| 3 5 2 5 | 2 4 1 1 | 4 18 | (-) 552 | 0.005901 |
| 2 5 3 5 | 2 2 1 1 | 6 16 | (-) 532 | 0.003007 |
| 2 5 3 5 | 1 3 1 1 | 5 17 | (+) 542 | -0.008242 |
| 2 5 3 5 | 1 3 1 1 | 5 17 | (-) 542 | 0.003842 |
| 8 5 5 5 | 1 3 1 1 | 7 17 | (-) 544 | 0.006767 |
| 7 5 6 5 | 2 2 1 1 | 9 16 | (-) 535 | 0.003720 |
| 7 5 6 5 | 1 3 1 1 | 8 17 | (+) 545 | 0.003748 |
| 6 5 7 5 | 1 2 1 1 | 10 16 | (+) 536 | 0.002885 |
| 6 5 7 5 | 1 2 1 1 | 10 16 | (-) 536 | -0.005238 |
| 6 5 7 5 | 2 2 1 1 | 11 16 | (-) 537 | 0.003149 |
| 6 5 7 5 | 1 3 1 1 | 10 17 | (-) 547 | 0.003770 |
| 6 5 7 5 | 1 6 1 1 | 10 20 | (-) 580 | -0.003007 |
| 4 6 1 6 | 1 1 2 1 | 2 21 | (-) 583 | 0.003720 |
| 4 6 1 6 | 1 2 1 1 | 1 22 | (+) 593 | 0.003748 |
| 3 6 2 6 | 1 1 1 1 | 3 21 | (+) 584 | 0.002885 |
| 3 6 2 6 | 1 1 1 1 | 3 21 | (-) 584 | -0.005238 |
| 3 6 2 6 | 2 1 1 1 | 4 21 | (-) 585 | -0.003149 |
| 3 6 2 6 | 1 2 1 1 | 3 22 | (-) 595 | -0.003770 |
| 2 6 3 6 | 2 2 1 1 | 6 22 | (-) 598 | 0.005901 |
| 8 6 5 6 | 1 1 1 1 | 7 21 | (+) 588 | -0.008242 |
| 8 6 5 6 | 1 1 1 1 | 7 21 | (-) 588 | 0.003842 |
| 7 6 6 6 | 2 1 1 1 | 9 21 | (-) 590 | 0.005802 |
| 7 6 6 6 | 1 2 1 1 | 8 22 | (-) 600 | 0.011667 |
| 6 6 7 6 | 1 1 1 1 | 10 21 | (+) 591 | -0.006041 |
| 6 6 7 6 | 2 1 1 1 | 11 21 | (-) 592 | 0.006767 |
| 3 6 5 1 | 2 1 1 2 | 13 3 | (-) 676 | -0.003865 |
| 1 6 7 1 | 5 1 1 1 | 19 1 | (-) 644 | -0.002785 |
| 1 6 7 1 | 2 1 1 2 | 16 3 | (-) 679 | 0.002609 |
| 1 6 7 1 | 5 1 1 2 | 19 3 | (-) 682 | -0.004123 |
| 7 2 1 5 | 1 2 2 1 | 3 13 | (-) 856 | 0.003865 |
| 1 2 7 5 | 1 2 1 1 | 15 13 | (-) 868 | 0.002823 |
| 7 1 1 6 | 1 1 1 1 | 1 14 | (-) 873 | 0.002785 |
| 7 1 1 6 | 1 1 2 1 | 3 14 | (-) 875 | 0.004123 |
| 7 1 1 6 | 1 4 2 1 | 3 17 | (-) 932 | 0.002609 |
| 3 1 5 6 | 2 3 1 1 | 13 16 | (-) 923 | -0.002823 |
| 1 1 7 6 | 2 3 1 1 | 16 16 | (-) 926 | 0.004373 |
| 1 1 7 6 | 1 4 1 1 | 15 17 | (+) 944 | 0.003500 |
| 1 1 7 6 | 1 4 1 1 | 15 17 | (-) 944 | 0.004373 |
| 8 5 1 1 | 1 6 2 1 | 2 6 | (-) 1043 | 0.002770 |
| 8 5 1 1 | 1 1 2 2 | 2 7 | (-) 1054 | -0.006349 |
| 8 5 1 1 | 1 4 2 2 | 2 10 | (-) 1087 | 0.002531 |
| 8 5 1 1 | 1 6 1 2 | 1 12 | (-) 1108 | 0.004501 |
| 8 5 1 1 | 1 6 2 2 | 2 12 | (-) 1109 | -0.005723 |
| 7 5 2 1 | 1 6 1 1 | 3 6 | (+) 1044 | 0.005812 |
| 7 5 2 1 | 1 6 1 1 | 3 6 | (-) 1044 | -0.005425 |
| 7 5 2 1 | 1 4 1 2 | 3 10 | (-) 1088 | 0.003672 |
| 7 5 2 1 | 2 4 1 2 | 4 10 | (-) 1089 | -0.004354 |
| 7 5 2 1 | 1 5 1 2 | 3 11 | (-) 1099 | 0.004757 |
| 7 5 2 1 | 1 6 1 2 | 3 12 | (-) 1110 | 0.006357 |
| 7 5 2 1 | 2 6 1 2 | 4 12 | (-) 1111 | -0.007300 |
| 6 5 3 1 | 2 1 1 2 | 6 7 | (-) 1058 | 0.006357 |
| 6 5 3 1 | 1 5 1 2 | 5 11 | (-) 1101 | 0.007010 |
| 4 5 5 1 | 1 5 1 1 | 7 5 | (-) 1037 | 0.002531 |
| 4 5 5 1 | 1 1 1 2 | 7 7 | (-) 1059 | -0.007300 |
| 3 5 6 1 | 1 5 1 1 | 8 5 | (-) 1038 | 0.003672 |
| 3 5 6 1 | 2 5 1 1 | 9 5 | (-) 1039 | -0.004354 |
| 3 5 6 1 | 1 6 1 1 | 8 6 | (-) 1049 | 0.007010 |
| 3 5 6 1 | 1 1 1 2 | 8 7 | (-) 1060 | 0.004501 |
| 3 5 6 1 | 2 1 1 2 | 9 7 | (-) 1061 | -0.005723 |
| 3 5 6 1 | 1 4 1 2 | 8 10 | (-) 1093 | 0.002770 |
| 3 5 6 1 | 2 4 1 2 | 9 10 | (+) 1094 | 0.005812 |
| 3 5 6 1 | 2 4 1 2 | 9 10 | (-) 1094 | -0.005425 |
| 3 5 6 1 | 1 5 1 2 | 8 11 | (-) 1104 | -0.006349 |
| 2 5 7 1 | 1 6 1 1 | 10 6 | (-) 1051 | 0.004757 |
| 8 1 1 5 | 1 1 1 1 | 1 17 | (-) 1163 | -0.002792 |
| 8 1 1 5 | 1 1 2 1 | 2 17 | (-) 1164 | 0.002560 |
| 8 1 1 5 | 1 2 1 1 | 1 18 | (-) 1174 | -0.003864 |
| 8 1 1 5 | 1 3 2 1 | 2 19 | (+) 1186 | -0.004037 |
| 8 1 1 5 | 1 3 2 1 | 2 19 | (-) 1186 | 0.005602 |
| 7 1 2 5 | 1 2 1 1 | 3 18 | (-) 1176 | -0.005559 |
| 6 1 3 5 | 1 2 1 1 | 5 18 | (-) 1178 | 0.002650 |
| 6 1 3 5 | 2 2 1 1 | 6 18 | (+) 1179 | -0.004879 |
| 6 1 3 5 | 2 2 1 1 | 6 18 | (-) 1179 | 0.002630 |
| 6 1 3 5 | 2 4 1 1 | 6 20 | (-) 1201 | 0.002774 |
| 4 1 5 5 | 1 1 1 1 | 7 17 | (-) 1169 | 0.003591 |
| 4 1 5 5 | 1 5 1 1 | 7 21 | (-) 1213 | -0.002792 |
| 3 1 6 5 | 2 4 1 1 | 9 20 | (-) 1204 | -0.002632 |
| 3 1 6 5 | 1 5 1 1 | 8 21 | (-) 1214 | 0.002560 |
| 2 1 7 5 | 2 2 1 1 | 11 18 | (-) 1184 | 0.004191 |
| 8 2 1 6 | 1 1 2 1 | 2 22 | (-) 1219 | 0.003591 |
| 8 2 1 6 | 1 2 1 1 | 1 23 | (+) 1229 | -0.004879 |
| 8 2 1 6 | 1 2 1 1 | 1 23 | (-) 1229 | 0.002630 |
| 6 2 3 6 | 2 2 1 1 | 6 23 | (-) 1234 | 0.005602 |
| 4 2 5 6 | 1 1 1 1 | 7 22 | (-) 1224 | -0.005559 |
| 3 2 6 6 | 2 1 1 1 | 9 22 | (-) 1226 | -0.003864 |
| 3 2 6 6 | 1 2 1 1 | 8 23 | (-) 1236 | 0.004191 |
| 2 2 7 6 | 2 1 1 1 | 11 22 | (-) 1228 | 0.002650 |
| 7 3 2 7 | 2 2 1 1 | 4 25 | (-) 1254 | -0.002632 |
| 3 3 6 7 | 1 2 1 1 | 8 25 | (+) 1258 | 0.004037 |
| 2 3 7 7 | 1 1 1 1 | 10 24 | (-) 1249 | 0.002774 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9920
Printed all single excitations greater than 0.199611
Printed all double excitations greater than 0.002493
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 34.5563 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5435 %
Double Excitation Contribution (+/-): 0.1115 % / 0.3450 %
||T1||/||T2|| : 14.7675
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 | 10 | | 0.702611 |
| 7 6 | 1 1 | 8 | | -0.702611 |
+-----------------------------------------------------------------------------+
| 4 5 1 5 | 1 4 2 1 | 2 18 | (-) 550 | -0.015438 |
| 7 6 6 6 | 1 2 1 1 | 8 22 | (-) 600 | 0.015438 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9939
Printed all single excitations greater than 0.199543
Printed all double excitations greater than 0.013512
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 39.6552 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0172 %
Double Excitation Contribution (+/-): 0.1378 % / 99.8450 %
||T1||/||T2|| : 0.0131
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 | 10 | | 0.008952 |
| 7 6 | 1 1 | 8 | | -0.008952 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 13 14 | (-) 260 | 0.940050 |
| 4 1 6 6 | 1 2 1 1 | 14 15 | (-) 905 | -0.285032 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9824
Printed all single excitations greater than 0.002624
Printed all double excitations greater than 0.199983
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= 1.269920
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.230355 33.479670
2 1.269918 34.556221
Converged root to diff. 0.000002 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -195.369111354466867
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 33.4797 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6123 %
Double Excitation Contribution (+/-): 0.1010 % / 0.2868 %
||T1||/||T2|| : 16.0286
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 | 10 | | 0.700360 |
| 7 6 | 1 1 | 8 | | 0.700360 |
+-----------------------------------------------------------------------------+
| 7 2 5 1 | 1 2 1 2 | 11 4 | (-) 68 | 0.004943 |
| 8 2 6 1 | 1 1 1 2 | 13 3 | (+) 51 | -0.003186 |
| 8 2 6 1 | 1 1 1 2 | 13 3 | (-) 51 | -0.002919 |
| 8 2 6 1 | 1 2 1 2 | 13 4 | (-) 70 | -0.002778 |
| 5 2 7 1 | 1 1 1 2 | 14 3 | (+) 52 | 0.004600 |
| 7 1 5 2 | 1 1 1 1 | 11 5 | (+) 87 | 0.002955 |
| 7 1 5 2 | 1 1 1 1 | 11 5 | (-) 87 | 0.004834 |
| 7 1 5 2 | 1 2 1 1 | 11 6 | (-) 106 | -0.002514 |
| 7 1 5 2 | 1 3 1 1 | 11 7 | (+) 125 | -0.005046 |
| 7 1 5 2 | 1 4 1 1 | 11 8 | (+) 144 | 0.002988 |
| 7 1 5 2 | 1 4 1 1 | 11 8 | (-) 144 | 0.004599 |
| 8 1 6 2 | 1 1 1 1 | 13 5 | (-) 89 | -0.002544 |
| 8 1 6 2 | 1 4 1 1 | 13 8 | (-) 146 | -0.002716 |
| 5 1 7 2 | 2 1 1 1 | 15 5 | (-) 91 | 0.003163 |
| 5 1 7 2 | 2 4 1 1 | 15 8 | (-) 148 | 0.003420 |
| 3 6 1 5 | 2 1 2 1 | 4 11 | (-) 194 | -0.004943 |
| 4 6 2 5 | 1 1 1 1 | 5 11 | (-) 195 | 0.002514 |
| 1 6 3 5 | 1 1 1 1 | 6 11 | (+) 196 | -0.005046 |
| 1 6 3 5 | 2 1 1 1 | 7 11 | (+) 197 | -0.002988 |
| 1 6 3 5 | 2 1 1 1 | 7 11 | (-) 197 | 0.004599 |
| 1 6 3 5 | 5 1 1 1 | 10 11 | (+) 200 | 0.002955 |
| 1 6 3 5 | 5 1 1 1 | 10 11 | (-) 200 | -0.004834 |
| 8 6 6 5 | 1 1 1 1 | 13 11 | (-) 203 | 0.004559 |
| 5 6 7 5 | 1 1 1 1 | 14 11 | (-) 204 | 0.003638 |
| 5 6 7 5 | 2 1 1 1 | 15 11 | (-) 205 | -0.003576 |
| 5 6 7 5 | 3 1 1 1 | 16 11 | (-) 206 | 0.003673 |
| 5 6 7 5 | 6 1 1 1 | 19 11 | (+) 209 | 0.002553 |
| 5 6 7 5 | 6 1 1 1 | 19 11 | (-) 209 | -0.005736 |
| 3 5 1 6 | 1 2 2 1 | 3 14 | (+) 250 | -0.003186 |
| 3 5 1 6 | 1 2 2 1 | 3 14 | (-) 250 | 0.002919 |
| 3 5 1 6 | 2 2 2 1 | 4 14 | (-) 251 | 0.002778 |
| 3 5 1 6 | 1 3 2 1 | 3 15 | (+) 269 | 0.004600 |
| 1 5 3 6 | 2 2 1 1 | 7 14 | (-) 254 | -0.002716 |
| 1 5 3 6 | 5 2 1 1 | 10 14 | (-) 257 | 0.002544 |
| 1 5 3 6 | 2 4 1 1 | 7 16 | (-) 292 | 0.003420 |
| 1 5 3 6 | 5 4 1 1 | 10 16 | (-) 295 | -0.003163 |
| 7 5 5 6 | 1 1 1 1 | 11 13 | (+) 239 | 0.002553 |
| 7 5 5 6 | 1 1 1 1 | 11 13 | (-) 239 | 0.005736 |
| 7 5 5 6 | 1 2 1 1 | 11 14 | (-) 258 | -0.004559 |
| 7 5 5 6 | 1 3 1 1 | 11 15 | (-) 277 | -0.003638 |
| 7 5 5 6 | 1 4 1 1 | 11 16 | (-) 296 | 0.003576 |
| 7 5 5 6 | 1 5 1 1 | 11 17 | (-) 315 | 0.003673 |
| 8 5 6 6 | 1 5 1 1 | 13 17 | (+) 317 | -0.002650 |
| 8 5 6 6 | 1 5 1 1 | 13 17 | (-) 317 | -0.003622 |
| 5 5 7 6 | 3 2 1 1 | 16 14 | (-) 263 | -0.003622 |
| 5 5 7 6 | 3 4 1 1 | 16 16 | (-) 301 | 0.004033 |
| 5 5 7 6 | 2 5 1 1 | 15 17 | (+) 319 | 0.003078 |
| 5 5 7 6 | 2 5 1 1 | 15 17 | (-) 319 | 0.004033 |
| 3 1 2 1 | 1 2 1 2 | 3 7 | (+) 430 | -0.005693 |
| 8 1 5 1 | 1 4 1 2 | 7 9 | (+) 456 | -0.005012 |
| 7 2 6 2 | 2 1 1 1 | 9 11 | (+) 480 | -0.005693 |
| 7 3 6 3 | 2 1 1 1 | 9 13 | (+) 502 | -0.005012 |
| 4 5 1 5 | 1 4 2 1 | 2 18 | (-) 550 | 0.011656 |
| 3 5 2 5 | 1 3 1 1 | 3 17 | (-) 540 | 0.005800 |
| 3 5 2 5 | 2 3 1 1 | 4 17 | (+) 541 | -0.006037 |
| 3 5 2 5 | 2 4 1 1 | 4 18 | (-) 552 | 0.005895 |
| 2 5 3 5 | 2 2 1 1 | 6 16 | (-) 532 | 0.003006 |
| 2 5 3 5 | 1 3 1 1 | 5 17 | (+) 542 | -0.008230 |
| 2 5 3 5 | 1 3 1 1 | 5 17 | (-) 542 | 0.003841 |
| 8 5 5 5 | 1 3 1 1 | 7 17 | (-) 544 | 0.006761 |
| 7 5 6 5 | 2 2 1 1 | 9 16 | (-) 535 | 0.003719 |
| 7 5 6 5 | 1 3 1 1 | 8 17 | (+) 545 | 0.003746 |
| 6 5 7 5 | 1 2 1 1 | 10 16 | (+) 536 | 0.002883 |
| 6 5 7 5 | 1 2 1 1 | 10 16 | (-) 536 | -0.005235 |
| 6 5 7 5 | 2 2 1 1 | 11 16 | (-) 537 | 0.003149 |
| 6 5 7 5 | 1 3 1 1 | 10 17 | (-) 547 | 0.003769 |
| 6 5 7 5 | 1 6 1 1 | 10 20 | (-) 580 | -0.003006 |
| 4 6 1 6 | 1 1 2 1 | 2 21 | (-) 583 | 0.003719 |
| 4 6 1 6 | 1 2 1 1 | 1 22 | (+) 593 | 0.003746 |
| 3 6 2 6 | 1 1 1 1 | 3 21 | (+) 584 | 0.002883 |
| 3 6 2 6 | 1 1 1 1 | 3 21 | (-) 584 | -0.005235 |
| 3 6 2 6 | 2 1 1 1 | 4 21 | (-) 585 | -0.003149 |
| 3 6 2 6 | 1 2 1 1 | 3 22 | (-) 595 | -0.003769 |
| 2 6 3 6 | 2 2 1 1 | 6 22 | (-) 598 | 0.005895 |
| 8 6 5 6 | 1 1 1 1 | 7 21 | (+) 588 | -0.008230 |
| 8 6 5 6 | 1 1 1 1 | 7 21 | (-) 588 | 0.003841 |
| 7 6 6 6 | 2 1 1 1 | 9 21 | (-) 590 | 0.005800 |
| 7 6 6 6 | 1 2 1 1 | 8 22 | (-) 600 | 0.011656 |
| 6 6 7 6 | 1 1 1 1 | 10 21 | (+) 591 | -0.006037 |
| 6 6 7 6 | 2 1 1 1 | 11 21 | (-) 592 | 0.006761 |
| 3 6 5 1 | 2 1 1 2 | 13 3 | (-) 676 | -0.003863 |
| 1 6 7 1 | 5 1 1 1 | 19 1 | (-) 644 | -0.002784 |
| 1 6 7 1 | 2 1 1 2 | 16 3 | (-) 679 | 0.002608 |
| 1 6 7 1 | 5 1 1 2 | 19 3 | (-) 682 | -0.004122 |
| 7 2 1 5 | 1 2 2 1 | 3 13 | (-) 856 | 0.003863 |
| 1 2 7 5 | 1 2 1 1 | 15 13 | (-) 868 | 0.002823 |
| 7 1 1 6 | 1 1 1 1 | 1 14 | (-) 873 | 0.002784 |
| 7 1 1 6 | 1 1 2 1 | 3 14 | (-) 875 | 0.004122 |
| 7 1 1 6 | 1 4 2 1 | 3 17 | (-) 932 | 0.002608 |
| 3 1 5 6 | 2 3 1 1 | 13 16 | (-) 923 | -0.002823 |
| 1 1 7 6 | 2 3 1 1 | 16 16 | (-) 926 | 0.004371 |
| 1 1 7 6 | 1 4 1 1 | 15 17 | (+) 944 | 0.003499 |
| 1 1 7 6 | 1 4 1 1 | 15 17 | (-) 944 | 0.004371 |
| 8 5 1 1 | 1 6 2 1 | 2 6 | (-) 1043 | 0.002767 |
| 8 5 1 1 | 1 1 2 2 | 2 7 | (-) 1054 | -0.006344 |
| 8 5 1 1 | 1 4 2 2 | 2 10 | (-) 1087 | 0.002528 |
| 8 5 1 1 | 1 6 1 2 | 1 12 | (-) 1108 | 0.004498 |
| 8 5 1 1 | 1 6 2 2 | 2 12 | (-) 1109 | -0.005719 |
| 7 5 2 1 | 1 6 1 1 | 3 6 | (+) 1044 | 0.005808 |
| 7 5 2 1 | 1 6 1 1 | 3 6 | (-) 1044 | -0.005422 |
| 7 5 2 1 | 1 4 1 2 | 3 10 | (-) 1088 | 0.003669 |
| 7 5 2 1 | 2 4 1 2 | 4 10 | (-) 1089 | -0.004352 |
| 7 5 2 1 | 1 5 1 2 | 3 11 | (-) 1099 | 0.004751 |
| 7 5 2 1 | 1 6 1 2 | 3 12 | (-) 1110 | 0.006353 |
| 7 5 2 1 | 2 6 1 2 | 4 12 | (-) 1111 | -0.007296 |
| 6 5 3 1 | 2 1 1 2 | 6 7 | (-) 1058 | 0.006353 |
| 6 5 3 1 | 1 5 1 2 | 5 11 | (-) 1101 | 0.007003 |
| 4 5 5 1 | 1 5 1 1 | 7 5 | (-) 1037 | 0.002528 |
| 4 5 5 1 | 1 1 1 2 | 7 7 | (-) 1059 | -0.007296 |
| 3 5 6 1 | 1 5 1 1 | 8 5 | (-) 1038 | 0.003669 |
| 3 5 6 1 | 2 5 1 1 | 9 5 | (-) 1039 | -0.004352 |
| 3 5 6 1 | 1 6 1 1 | 8 6 | (-) 1049 | 0.007003 |
| 3 5 6 1 | 1 1 1 2 | 8 7 | (-) 1060 | 0.004498 |
| 3 5 6 1 | 2 1 1 2 | 9 7 | (-) 1061 | -0.005719 |
| 3 5 6 1 | 1 4 1 2 | 8 10 | (-) 1093 | 0.002767 |
| 3 5 6 1 | 2 4 1 2 | 9 10 | (+) 1094 | 0.005808 |
| 3 5 6 1 | 2 4 1 2 | 9 10 | (-) 1094 | -0.005422 |
| 3 5 6 1 | 1 5 1 2 | 8 11 | (-) 1104 | -0.006344 |
| 2 5 7 1 | 1 6 1 1 | 10 6 | (-) 1051 | 0.004751 |
| 8 1 1 5 | 1 1 1 1 | 1 17 | (-) 1163 | -0.002789 |
| 8 1 1 5 | 1 1 2 1 | 2 17 | (-) 1164 | 0.002558 |
| 8 1 1 5 | 1 2 1 1 | 1 18 | (-) 1174 | -0.003853 |
| 8 1 1 5 | 1 3 2 1 | 2 19 | (+) 1186 | -0.004035 |
| 8 1 1 5 | 1 3 2 1 | 2 19 | (-) 1186 | 0.005599 |
| 7 1 2 5 | 1 2 1 1 | 3 18 | (-) 1176 | -0.005548 |
| 6 1 3 5 | 1 2 1 1 | 5 18 | (-) 1178 | 0.002647 |
| 6 1 3 5 | 2 2 1 1 | 6 18 | (+) 1179 | -0.004871 |
| 6 1 3 5 | 2 2 1 1 | 6 18 | (-) 1179 | 0.002622 |
| 6 1 3 5 | 2 4 1 1 | 6 20 | (-) 1201 | 0.002771 |
| 4 1 5 5 | 1 1 1 1 | 7 17 | (-) 1169 | 0.003588 |
| 4 1 5 5 | 1 5 1 1 | 7 21 | (-) 1213 | -0.002789 |
| 3 1 6 5 | 2 4 1 1 | 9 20 | (-) 1204 | -0.002630 |
| 3 1 6 5 | 1 5 1 1 | 8 21 | (-) 1214 | 0.002558 |
| 2 1 7 5 | 2 2 1 1 | 11 18 | (-) 1184 | 0.004188 |
| 8 2 1 6 | 1 1 2 1 | 2 22 | (-) 1219 | 0.003588 |
| 8 2 1 6 | 1 2 1 1 | 1 23 | (+) 1229 | -0.004871 |
| 8 2 1 6 | 1 2 1 1 | 1 23 | (-) 1229 | 0.002622 |
| 6 2 3 6 | 2 2 1 1 | 6 23 | (-) 1234 | 0.005599 |
| 4 2 5 6 | 1 1 1 1 | 7 22 | (-) 1224 | -0.005548 |
| 3 2 6 6 | 2 1 1 1 | 9 22 | (-) 1226 | -0.003853 |
| 3 2 6 6 | 1 2 1 1 | 8 23 | (-) 1236 | 0.004188 |
| 2 2 7 6 | 2 1 1 1 | 11 22 | (-) 1228 | 0.002647 |
| 7 3 2 7 | 2 2 1 1 | 4 25 | (-) 1254 | -0.002630 |
| 3 3 6 7 | 1 2 1 1 | 8 25 | (+) 1258 | 0.004035 |
| 2 3 7 7 | 1 1 1 1 | 10 24 | (-) 1249 | 0.002771 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9920
Printed all single excitations greater than 0.199612
Printed all double excitations greater than 0.002491
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 34.5562 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5443 %
Double Excitation Contribution (+/-): 0.1112 % / 0.3445 %
||T1||/||T2|| : 14.7801
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 | 10 | | 0.702614 |
| 7 6 | 1 1 | 8 | | -0.702614 |
+-----------------------------------------------------------------------------+
| 4 5 1 5 | 1 4 2 1 | 2 18 | (-) 550 | -0.015424 |
| 7 6 6 6 | 1 2 1 1 | 8 22 | (-) 600 | 0.015424 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9939
Printed all single excitations greater than 0.199544
Printed all double excitations greater than 0.013501
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.230355
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.230348 33.479486
Converged root to diff. 0.000007 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -195.408680645670813
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 33.4795 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6123 %
Double Excitation Contribution (+/-): 0.1010 % / 0.2868 %
||T1||/||T2|| : 16.0286
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 | 10 | | 0.700360 |
| 7 6 | 1 1 | 8 | | 0.700360 |
+-----------------------------------------------------------------------------+
| 7 2 5 1 | 1 2 1 2 | 11 4 | (-) 68 | 0.004943 |
| 8 2 6 1 | 1 1 1 2 | 13 3 | (+) 51 | -0.003186 |
| 8 2 6 1 | 1 1 1 2 | 13 3 | (-) 51 | -0.002919 |
| 8 2 6 1 | 1 2 1 2 | 13 4 | (-) 70 | -0.002778 |
| 5 2 7 1 | 1 1 1 2 | 14 3 | (+) 52 | 0.004600 |
| 7 1 5 2 | 1 1 1 1 | 11 5 | (+) 87 | 0.002955 |
| 7 1 5 2 | 1 1 1 1 | 11 5 | (-) 87 | 0.004834 |
| 7 1 5 2 | 1 2 1 1 | 11 6 | (-) 106 | -0.002514 |
| 7 1 5 2 | 1 3 1 1 | 11 7 | (+) 125 | -0.005046 |
| 7 1 5 2 | 1 4 1 1 | 11 8 | (+) 144 | 0.002988 |
| 7 1 5 2 | 1 4 1 1 | 11 8 | (-) 144 | 0.004599 |
| 8 1 6 2 | 1 1 1 1 | 13 5 | (-) 89 | -0.002544 |
| 8 1 6 2 | 1 4 1 1 | 13 8 | (-) 146 | -0.002716 |
| 5 1 7 2 | 2 1 1 1 | 15 5 | (-) 91 | 0.003163 |
| 5 1 7 2 | 2 4 1 1 | 15 8 | (-) 148 | 0.003420 |
| 3 6 1 5 | 2 1 2 1 | 4 11 | (-) 194 | -0.004943 |
| 4 6 2 5 | 1 1 1 1 | 5 11 | (-) 195 | 0.002514 |
| 1 6 3 5 | 1 1 1 1 | 6 11 | (+) 196 | -0.005046 |
| 1 6 3 5 | 2 1 1 1 | 7 11 | (+) 197 | -0.002988 |
| 1 6 3 5 | 2 1 1 1 | 7 11 | (-) 197 | 0.004599 |
| 1 6 3 5 | 5 1 1 1 | 10 11 | (+) 200 | 0.002955 |
| 1 6 3 5 | 5 1 1 1 | 10 11 | (-) 200 | -0.004834 |
| 8 6 6 5 | 1 1 1 1 | 13 11 | (-) 203 | 0.004559 |
| 5 6 7 5 | 1 1 1 1 | 14 11 | (-) 204 | 0.003638 |
| 5 6 7 5 | 2 1 1 1 | 15 11 | (-) 205 | -0.003576 |
| 5 6 7 5 | 3 1 1 1 | 16 11 | (-) 206 | 0.003673 |
| 5 6 7 5 | 6 1 1 1 | 19 11 | (+) 209 | 0.002553 |
| 5 6 7 5 | 6 1 1 1 | 19 11 | (-) 209 | -0.005736 |
| 3 5 1 6 | 1 2 2 1 | 3 14 | (+) 250 | -0.003186 |
| 3 5 1 6 | 1 2 2 1 | 3 14 | (-) 250 | 0.002919 |
| 3 5 1 6 | 2 2 2 1 | 4 14 | (-) 251 | 0.002778 |
| 3 5 1 6 | 1 3 2 1 | 3 15 | (+) 269 | 0.004600 |
| 1 5 3 6 | 2 2 1 1 | 7 14 | (-) 254 | -0.002716 |
| 1 5 3 6 | 5 2 1 1 | 10 14 | (-) 257 | 0.002544 |
| 1 5 3 6 | 2 4 1 1 | 7 16 | (-) 292 | 0.003420 |
| 1 5 3 6 | 5 4 1 1 | 10 16 | (-) 295 | -0.003163 |
| 7 5 5 6 | 1 1 1 1 | 11 13 | (+) 239 | 0.002553 |
| 7 5 5 6 | 1 1 1 1 | 11 13 | (-) 239 | 0.005736 |
| 7 5 5 6 | 1 2 1 1 | 11 14 | (-) 258 | -0.004559 |
| 7 5 5 6 | 1 3 1 1 | 11 15 | (-) 277 | -0.003638 |
| 7 5 5 6 | 1 4 1 1 | 11 16 | (-) 296 | 0.003576 |
| 7 5 5 6 | 1 5 1 1 | 11 17 | (-) 315 | 0.003673 |
| 8 5 6 6 | 1 5 1 1 | 13 17 | (+) 317 | -0.002650 |
| 8 5 6 6 | 1 5 1 1 | 13 17 | (-) 317 | -0.003622 |
| 5 5 7 6 | 3 2 1 1 | 16 14 | (-) 263 | -0.003622 |
| 5 5 7 6 | 3 4 1 1 | 16 16 | (-) 301 | 0.004033 |
| 5 5 7 6 | 2 5 1 1 | 15 17 | (+) 319 | 0.003078 |
| 5 5 7 6 | 2 5 1 1 | 15 17 | (-) 319 | 0.004033 |
| 3 1 2 1 | 1 2 1 2 | 3 7 | (+) 430 | -0.005693 |
| 8 1 5 1 | 1 4 1 2 | 7 9 | (+) 456 | -0.005012 |
| 7 2 6 2 | 2 1 1 1 | 9 11 | (+) 480 | -0.005693 |
| 7 3 6 3 | 2 1 1 1 | 9 13 | (+) 502 | -0.005012 |
| 4 5 1 5 | 1 4 2 1 | 2 18 | (-) 550 | 0.011656 |
| 3 5 2 5 | 1 3 1 1 | 3 17 | (-) 540 | 0.005800 |
| 3 5 2 5 | 2 3 1 1 | 4 17 | (+) 541 | -0.006037 |
| 3 5 2 5 | 2 4 1 1 | 4 18 | (-) 552 | 0.005895 |
| 2 5 3 5 | 2 2 1 1 | 6 16 | (-) 532 | 0.003006 |
| 2 5 3 5 | 1 3 1 1 | 5 17 | (+) 542 | -0.008230 |
| 2 5 3 5 | 1 3 1 1 | 5 17 | (-) 542 | 0.003841 |
| 8 5 5 5 | 1 3 1 1 | 7 17 | (-) 544 | 0.006761 |
| 7 5 6 5 | 2 2 1 1 | 9 16 | (-) 535 | 0.003719 |
| 7 5 6 5 | 1 3 1 1 | 8 17 | (+) 545 | 0.003746 |
| 6 5 7 5 | 1 2 1 1 | 10 16 | (+) 536 | 0.002883 |
| 6 5 7 5 | 1 2 1 1 | 10 16 | (-) 536 | -0.005235 |
| 6 5 7 5 | 2 2 1 1 | 11 16 | (-) 537 | 0.003149 |
| 6 5 7 5 | 1 3 1 1 | 10 17 | (-) 547 | 0.003769 |
| 6 5 7 5 | 1 6 1 1 | 10 20 | (-) 580 | -0.003006 |
| 4 6 1 6 | 1 1 2 1 | 2 21 | (-) 583 | 0.003719 |
| 4 6 1 6 | 1 2 1 1 | 1 22 | (+) 593 | 0.003746 |
| 3 6 2 6 | 1 1 1 1 | 3 21 | (+) 584 | 0.002883 |
| 3 6 2 6 | 1 1 1 1 | 3 21 | (-) 584 | -0.005235 |
| 3 6 2 6 | 2 1 1 1 | 4 21 | (-) 585 | -0.003149 |
| 3 6 2 6 | 1 2 1 1 | 3 22 | (-) 595 | -0.003769 |
| 2 6 3 6 | 2 2 1 1 | 6 22 | (-) 598 | 0.005895 |
| 8 6 5 6 | 1 1 1 1 | 7 21 | (+) 588 | -0.008230 |
| 8 6 5 6 | 1 1 1 1 | 7 21 | (-) 588 | 0.003841 |
| 7 6 6 6 | 2 1 1 1 | 9 21 | (-) 590 | 0.005800 |
| 7 6 6 6 | 1 2 1 1 | 8 22 | (-) 600 | 0.011656 |
| 6 6 7 6 | 1 1 1 1 | 10 21 | (+) 591 | -0.006037 |
| 6 6 7 6 | 2 1 1 1 | 11 21 | (-) 592 | 0.006761 |
| 3 6 5 1 | 2 1 1 2 | 13 3 | (-) 676 | -0.003863 |
| 1 6 7 1 | 5 1 1 1 | 19 1 | (-) 644 | -0.002784 |
| 1 6 7 1 | 2 1 1 2 | 16 3 | (-) 679 | 0.002608 |
| 1 6 7 1 | 5 1 1 2 | 19 3 | (-) 682 | -0.004122 |
| 7 2 1 5 | 1 2 2 1 | 3 13 | (-) 856 | 0.003863 |
| 1 2 7 5 | 1 2 1 1 | 15 13 | (-) 868 | 0.002823 |
| 7 1 1 6 | 1 1 1 1 | 1 14 | (-) 873 | 0.002784 |
| 7 1 1 6 | 1 1 2 1 | 3 14 | (-) 875 | 0.004122 |
| 7 1 1 6 | 1 4 2 1 | 3 17 | (-) 932 | 0.002608 |
| 3 1 5 6 | 2 3 1 1 | 13 16 | (-) 923 | -0.002823 |
| 1 1 7 6 | 2 3 1 1 | 16 16 | (-) 926 | 0.004371 |
| 1 1 7 6 | 1 4 1 1 | 15 17 | (+) 944 | 0.003499 |
| 1 1 7 6 | 1 4 1 1 | 15 17 | (-) 944 | 0.004371 |
| 8 5 1 1 | 1 6 2 1 | 2 6 | (-) 1043 | 0.002767 |
| 8 5 1 1 | 1 1 2 2 | 2 7 | (-) 1054 | -0.006344 |
| 8 5 1 1 | 1 4 2 2 | 2 10 | (-) 1087 | 0.002528 |
| 8 5 1 1 | 1 6 1 2 | 1 12 | (-) 1108 | 0.004498 |
| 8 5 1 1 | 1 6 2 2 | 2 12 | (-) 1109 | -0.005719 |
| 7 5 2 1 | 1 6 1 1 | 3 6 | (+) 1044 | 0.005808 |
| 7 5 2 1 | 1 6 1 1 | 3 6 | (-) 1044 | -0.005422 |
| 7 5 2 1 | 1 4 1 2 | 3 10 | (-) 1088 | 0.003669 |
| 7 5 2 1 | 2 4 1 2 | 4 10 | (-) 1089 | -0.004352 |
| 7 5 2 1 | 1 5 1 2 | 3 11 | (-) 1099 | 0.004751 |
| 7 5 2 1 | 1 6 1 2 | 3 12 | (-) 1110 | 0.006353 |
| 7 5 2 1 | 2 6 1 2 | 4 12 | (-) 1111 | -0.007296 |
| 6 5 3 1 | 2 1 1 2 | 6 7 | (-) 1058 | 0.006353 |
| 6 5 3 1 | 1 5 1 2 | 5 11 | (-) 1101 | 0.007003 |
| 4 5 5 1 | 1 5 1 1 | 7 5 | (-) 1037 | 0.002528 |
| 4 5 5 1 | 1 1 1 2 | 7 7 | (-) 1059 | -0.007296 |
| 3 5 6 1 | 1 5 1 1 | 8 5 | (-) 1038 | 0.003669 |
| 3 5 6 1 | 2 5 1 1 | 9 5 | (-) 1039 | -0.004352 |
| 3 5 6 1 | 1 6 1 1 | 8 6 | (-) 1049 | 0.007003 |
| 3 5 6 1 | 1 1 1 2 | 8 7 | (-) 1060 | 0.004498 |
| 3 5 6 1 | 2 1 1 2 | 9 7 | (-) 1061 | -0.005719 |
| 3 5 6 1 | 1 4 1 2 | 8 10 | (-) 1093 | 0.002767 |
| 3 5 6 1 | 2 4 1 2 | 9 10 | (+) 1094 | 0.005808 |
| 3 5 6 1 | 2 4 1 2 | 9 10 | (-) 1094 | -0.005422 |
| 3 5 6 1 | 1 5 1 2 | 8 11 | (-) 1104 | -0.006344 |
| 2 5 7 1 | 1 6 1 1 | 10 6 | (-) 1051 | 0.004751 |
| 8 1 1 5 | 1 1 1 1 | 1 17 | (-) 1163 | -0.002789 |
| 8 1 1 5 | 1 1 2 1 | 2 17 | (-) 1164 | 0.002558 |
| 8 1 1 5 | 1 2 1 1 | 1 18 | (-) 1174 | -0.003853 |
| 8 1 1 5 | 1 3 2 1 | 2 19 | (+) 1186 | -0.004035 |
| 8 1 1 5 | 1 3 2 1 | 2 19 | (-) 1186 | 0.005599 |
| 7 1 2 5 | 1 2 1 1 | 3 18 | (-) 1176 | -0.005548 |
| 6 1 3 5 | 1 2 1 1 | 5 18 | (-) 1178 | 0.002647 |
| 6 1 3 5 | 2 2 1 1 | 6 18 | (+) 1179 | -0.004871 |
| 6 1 3 5 | 2 2 1 1 | 6 18 | (-) 1179 | 0.002622 |
| 6 1 3 5 | 2 4 1 1 | 6 20 | (-) 1201 | 0.002771 |
| 4 1 5 5 | 1 1 1 1 | 7 17 | (-) 1169 | 0.003588 |
| 4 1 5 5 | 1 5 1 1 | 7 21 | (-) 1213 | -0.002789 |
| 3 1 6 5 | 2 4 1 1 | 9 20 | (-) 1204 | -0.002630 |
| 3 1 6 5 | 1 5 1 1 | 8 21 | (-) 1214 | 0.002558 |
| 2 1 7 5 | 2 2 1 1 | 11 18 | (-) 1184 | 0.004188 |
| 8 2 1 6 | 1 1 2 1 | 2 22 | (-) 1219 | 0.003588 |
| 8 2 1 6 | 1 2 1 1 | 1 23 | (+) 1229 | -0.004871 |
| 8 2 1 6 | 1 2 1 1 | 1 23 | (-) 1229 | 0.002622 |
| 6 2 3 6 | 2 2 1 1 | 6 23 | (-) 1234 | 0.005599 |
| 4 2 5 6 | 1 1 1 1 | 7 22 | (-) 1224 | -0.005548 |
| 3 2 6 6 | 2 1 1 1 | 9 22 | (-) 1226 | -0.003853 |
| 3 2 6 6 | 1 2 1 1 | 8 23 | (-) 1236 | 0.004188 |
| 2 2 7 6 | 2 1 1 1 | 11 22 | (-) 1228 | 0.002647 |
| 7 3 2 7 | 2 2 1 1 | 4 25 | (-) 1254 | -0.002630 |
| 3 3 6 7 | 1 2 1 1 | 8 25 | (+) 1258 | 0.004035 |
| 2 3 7 7 | 1 1 1 1 | 10 24 | (-) 1249 | 0.002771 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9920
Printed all single excitations greater than 0.199612
Printed all double excitations greater than 0.002491
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1468
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= 1.488585
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8565132981 23.3069124347
2 0.9295151965 25.2933951416
3 1.4954981451 40.6945746111
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -195.782515845085982
@@ 5 2 -195.709513946630864
@@ 5 3 -195.143530998074056
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.3069 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4508 %
Double Excitation Contribution : 1.5492 %
||T1||/||T2|| : 7.9718
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 | 22 | | 0.701115 |
| 3 7 | 1 1 | 24 | | -0.701115 |
+-----------------------------------------------------------------------------+
| 7 6 3 6 | 1 1 1 1 | 15 21 | 515 | -0.031386 |
| 3 6 7 6 | 2 1 1 1 | 25 21 | 525 | -0.033779 |
| 7 7 3 7 | 1 1 1 1 | 15 23 | 565 | 0.031386 |
| 3 7 7 7 | 2 1 1 1 | 25 23 | 575 | 0.033779 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9937
Printed all single excitations greater than 0.198445
Printed all double excitations greater than 0.024893
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.2934 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3506 %
Double Excitation Contribution : 1.6494 %
||T1||/||T2|| : 7.7220
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 | 22 | | 0.698256 |
| 3 7 | 1 1 | 24 | | 0.698256 |
+-----------------------------------------------------------------------------+
| 7 6 3 6 | 1 1 1 1 | 15 21 | 515 | -0.031246 |
| 3 6 7 6 | 2 1 1 1 | 25 21 | 525 | -0.032321 |
| 7 7 3 7 | 1 1 1 1 | 15 23 | 565 | -0.031246 |
| 3 7 7 7 | 2 1 1 1 | 25 23 | 575 | -0.032321 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9895
Printed all single excitations greater than 0.198344
Printed all double excitations greater than 0.025686
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 40.6946 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6137 %
Double Excitation Contribution : 3.3863 %
||T1||/||T2|| : 5.3414
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 2 | 7 | | 0.960354 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 2 1 2 | 1 7 | 151 | 0.045480 |
| 5 1 1 1 | 3 2 2 2 | 9 7 | 159 | -0.055342 |
| 5 1 1 1 | 2 3 2 2 | 8 8 | 183 | 0.038226 |
| 7 1 3 1 | 1 2 1 2 | 15 7 | 165 | -0.058547 |
| 1 1 5 1 | 1 2 1 2 | 17 7 | 167 | -0.058547 |
| 3 1 7 1 | 2 1 1 2 | 25 6 | 150 | -0.045627 |
| 2 5 6 5 | 2 3 1 1 | 23 17 | 423 | 0.040251 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9692
Printed all single excitations greater than 0.196585
Printed all double excitations greater than 0.036804
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= 1.495498
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.856516 23.306989
2 0.929517 25.293448
3 1.495514 40.695010
Converged root to diff. -0.000016 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 3 -195.143514981813155
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.3070 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4508 %
Double Excitation Contribution : 1.5492 %
||T1||/||T2|| : 7.9718
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 | 22 | | 0.701115 |
| 3 7 | 1 1 | 24 | | -0.701115 |
+-----------------------------------------------------------------------------+
| 7 6 3 6 | 1 1 1 1 | 15 21 | 515 | -0.031386 |
| 3 6 7 6 | 2 1 1 1 | 25 21 | 525 | -0.033779 |
| 7 7 3 7 | 1 1 1 1 | 15 23 | 565 | 0.031386 |
| 3 7 7 7 | 2 1 1 1 | 25 23 | 575 | 0.033779 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9937
Printed all single excitations greater than 0.198445
Printed all double excitations greater than 0.024893
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.2934 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3506 %
Double Excitation Contribution : 1.6494 %
||T1||/||T2|| : 7.7220
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 | 22 | | 0.698257 |
| 3 7 | 1 1 | 24 | | 0.698257 |
+-----------------------------------------------------------------------------+
| 7 6 3 6 | 1 1 1 1 | 15 21 | 515 | -0.031246 |
| 3 6 7 6 | 2 1 1 1 | 25 21 | 525 | -0.032321 |
| 7 7 3 7 | 1 1 1 1 | 15 23 | 565 | -0.031246 |
| 3 7 7 7 | 2 1 1 1 | 25 23 | 575 | -0.032321 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9895
Printed all single excitations greater than 0.198344
Printed all double excitations greater than 0.025686
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 40.6950 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6137 %
Double Excitation Contribution : 3.3863 %
||T1||/||T2|| : 5.3414
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 2 | 7 | | 0.960354 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 2 1 2 | 1 7 | 151 | 0.045480 |
| 5 1 1 1 | 3 2 2 2 | 9 7 | 159 | -0.055342 |
| 5 1 1 1 | 2 3 2 2 | 8 8 | 183 | 0.038226 |
| 7 1 3 1 | 1 2 1 2 | 15 7 | 165 | -0.058547 |
| 1 1 5 1 | 1 2 1 2 | 17 7 | 167 | -0.058547 |
| 3 1 7 1 | 2 1 1 2 | 25 6 | 150 | -0.045627 |
| 2 5 6 5 | 2 3 1 1 | 23 17 | 423 | 0.040251 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9692
Printed all single excitations greater than 0.196585
Printed all double excitations greater than 0.036804
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.929517
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.856350 23.302465
2 0.929422 25.290865
Converged root to diff. 0.000095 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 2 -195.709606910184220
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.3025 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4601 %
Double Excitation Contribution : 1.5399 %
||T1||/||T2|| : 7.9961
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 | 22 | | 0.701148 |
| 3 7 | 1 1 | 24 | | -0.701148 |
+-----------------------------------------------------------------------------+
| 7 6 3 6 | 1 1 1 1 | 15 21 | 515 | -0.031304 |
| 3 6 7 6 | 2 1 1 1 | 25 21 | 525 | -0.033670 |
| 7 7 3 7 | 1 1 1 1 | 15 23 | 565 | 0.031304 |
| 3 7 7 7 | 2 1 1 1 | 25 23 | 575 | 0.033670 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9937
Printed all single excitations greater than 0.198454
Printed all double excitations greater than 0.024819
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.2909 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3601 %
Double Excitation Contribution : 1.6399 %
||T1||/||T2|| : 7.7447
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 | 22 | | 0.698282 |
| 3 7 | 1 1 | 24 | | 0.698282 |
+-----------------------------------------------------------------------------+
| 7 6 3 6 | 1 1 1 1 | 15 21 | 515 | -0.031157 |
| 3 6 7 6 | 2 1 1 1 | 25 21 | 525 | -0.032217 |
| 7 7 3 7 | 1 1 1 1 | 15 23 | 565 | -0.031157 |
| 3 7 7 7 | 2 1 1 1 | 25 23 | 575 | -0.032217 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9896
Printed all single excitations greater than 0.198353
Printed all double excitations greater than 0.025612
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.856350
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.856335 23.302054
Converged root to diff. 0.000015 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 1 -195.782694374479661
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.3021 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4610 %
Double Excitation Contribution : 1.5390 %
||T1||/||T2|| : 7.9986
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 | 22 | | 0.701152 |
| 3 7 | 1 1 | 24 | | -0.701152 |
+-----------------------------------------------------------------------------+
| 7 6 3 6 | 1 1 1 1 | 15 21 | 515 | -0.031299 |
| 3 6 7 6 | 2 1 1 1 | 25 21 | 525 | -0.033661 |
| 7 7 3 7 | 1 1 1 1 | 15 23 | 565 | 0.031299 |
| 3 7 7 7 | 2 1 1 1 | 25 23 | 575 | 0.033661 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9937
Printed all single excitations greater than 0.198455
Printed all double excitations greater than 0.024811
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2911
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= 1.423540
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7824055450 21.2903378926
2 0.8260029240 22.4766829233
3 1.4298399652 38.9079246526
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -195.856623598169648
@@ 5 2 -195.813026219162595
@@ 5 3 -195.209189177927215
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.2903 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6107 %
Double Excitation Contribution (+/-): 0.1042 % / 0.2852 %
||T1||/||T2|| : 15.9951
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 | 22 | | 0.701554 |
| 3 7 | 1 1 | 24 | | 0.701554 |
+-----------------------------------------------------------------------------+
| 3 6 7 6 | 2 1 1 1 | 25 21 | (-) 525 | 0.015858 |
| 3 7 7 7 | 2 1 1 1 | 25 23 | (-) 575 | 0.015858 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9924
Printed all single excitations greater than 0.199610
Printed all double excitations greater than 0.012479
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.4767 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5612 %
Double Excitation Contribution (+/-): 0.1025 % / 0.3363 %
||T1||/||T2|| : 15.0630
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 | 22 | | -0.704437 |
| 3 7 | 1 1 | 24 | | 0.704437 |
+-----------------------------------------------------------------------------+
| 3 6 7 6 | 2 1 1 1 | 25 21 | (-) 525 | -0.016229 |
| 3 7 7 7 | 2 1 1 1 | 25 23 | (-) 575 | 0.016229 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9965
Printed all single excitations greater than 0.199561
Printed all double excitations greater than 0.013248
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 38.9079 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0786 %
Double Excitation Contribution (+/-): 0.2783 % / 0.6431 %
||T1||/||T2|| : 10.3696
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 1 | 17 | | 0.276115 |
| 5 1 | 1 2 | 7 | | 0.944753 |
+-----------------------------------------------------------------------------+
| 7 1 3 1 | 1 2 1 2 | 15 7 | (+) 165 | -0.024610 |
| 7 1 3 1 | 1 2 1 2 | 15 7 | (-) 165 | 0.028801 |
| 1 1 5 1 | 1 2 1 2 | 17 7 | (+) 167 | -0.024610 |
| 1 1 5 1 | 1 2 1 2 | 17 7 | (-) 167 | 0.028801 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9857
Printed all single excitations greater than 0.199076
Printed all double excitations greater than 0.019198
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= 1.429840
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.782410 21.290453
2 0.826007 22.476782
3 1.429856 38.908349
Converged root to diff. -0.000016 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 3 -195.209173596216658
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.2905 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6107 %
Double Excitation Contribution (+/-): 0.1042 % / 0.2852 %
||T1||/||T2|| : 15.9951
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 | 22 | | 0.701554 |
| 3 7 | 1 1 | 24 | | 0.701554 |
+-----------------------------------------------------------------------------+
| 3 6 7 6 | 2 1 1 1 | 25 21 | (-) 525 | 0.015858 |
| 3 7 7 7 | 2 1 1 1 | 25 23 | (-) 575 | 0.015858 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9924
Printed all single excitations greater than 0.199610
Printed all double excitations greater than 0.012479
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.4768 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5612 %
Double Excitation Contribution (+/-): 0.1025 % / 0.3363 %
||T1||/||T2|| : 15.0630
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 | 22 | | -0.704437 |
| 3 7 | 1 1 | 24 | | 0.704437 |
+-----------------------------------------------------------------------------+
| 3 6 7 6 | 2 1 1 1 | 25 21 | (-) 525 | -0.016229 |
| 3 7 7 7 | 2 1 1 1 | 25 23 | (-) 575 | 0.016229 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9965
Printed all single excitations greater than 0.199561
Printed all double excitations greater than 0.013248
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 38.9083 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0786 %
Double Excitation Contribution (+/-): 0.2783 % / 0.6431 %
||T1||/||T2|| : 10.3696
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 1 | 17 | | 0.276115 |
| 5 1 | 1 2 | 7 | | 0.944753 |
+-----------------------------------------------------------------------------+
| 7 1 3 1 | 1 2 1 2 | 15 7 | (+) 165 | -0.024610 |
| 7 1 3 1 | 1 2 1 2 | 15 7 | (-) 165 | 0.028801 |
| 1 1 5 1 | 1 2 1 2 | 17 7 | (+) 167 | -0.024610 |
| 1 1 5 1 | 1 2 1 2 | 17 7 | (-) 167 | 0.028801 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9857
Printed all single excitations greater than 0.199076
Printed all double excitations greater than 0.019198
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.826007
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.782154 21.283491
2 0.825809 22.471410
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.825809
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.782154 21.283489
2 0.825809 22.471408
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 2 -195.813220066287727
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.2835 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6131 %
Double Excitation Contribution (+/-): 0.1036 % / 0.2833 %
||T1||/||T2|| : 16.0462
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 | 22 | | 0.701564 |
| 3 7 | 1 1 | 24 | | 0.701564 |
+-----------------------------------------------------------------------------+
| 3 6 7 6 | 2 1 1 1 | 25 21 | (-) 525 | 0.015775 |
| 3 7 7 7 | 2 1 1 1 | 25 23 | (-) 575 | 0.015775 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9924
Printed all single excitations greater than 0.199613
Printed all double excitations greater than 0.012440
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.4714 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5639 %
Double Excitation Contribution (+/-): 0.1019 % / 0.3342 %
||T1||/||T2|| : 15.1094
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 | 22 | | -0.704447 |
| 3 7 | 1 1 | 24 | | 0.704447 |
+-----------------------------------------------------------------------------+
| 3 6 7 6 | 2 1 1 1 | 25 21 | (-) 525 | -0.016141 |
| 3 7 7 7 | 2 1 1 1 | 25 23 | (-) 575 | 0.016141 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9965
Printed all single excitations greater than 0.199563
Printed all double excitations greater than 0.013208
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.782154
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.782132 21.282890
Converged root to diff. 0.000022 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 1 -195.856897292028776
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.2829 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6131 %
Double Excitation Contribution (+/-): 0.1036 % / 0.2833 %
||T1||/||T2|| : 16.0462
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 | 22 | | 0.701564 |
| 3 7 | 1 1 | 24 | | 0.701564 |
+-----------------------------------------------------------------------------+
| 3 6 7 6 | 2 1 1 1 | 25 21 | (-) 525 | 0.015775 |
| 3 7 7 7 | 2 1 1 1 | 25 23 | (-) 575 | 0.015775 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9924
Printed all single excitations greater than 0.199613
Printed all double excitations greater than 0.012440
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1368
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= 1.684801
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8653744674 23.5480371169
2 1.2171988696 33.1216661002
3 1.5433283877 41.9961017208
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -195.773654675792130
@@ 6 2 -195.421830273569839
@@ 6 3 -195.095700755420864
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.5480 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5968 %
Double Excitation Contribution : 2.4032 %
||T1||/||T2|| : 6.3726
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 | 14 | | 0.983803 |
+-----------------------------------------------------------------------------+
| 5 5 1 6 | 6 5 2 1 | 12 17 | 412 | -0.036887 |
| 1 5 5 6 | 1 1 1 1 | 17 13 | 317 | -0.035559 |
| 6 5 1 5 | 2 4 2 1 | 4 18 | 802 | -0.034621 |
| 5 5 2 5 | 6 4 1 1 | 10 18 | 808 | -0.067682 |
| 2 5 5 5 | 1 4 1 1 | 12 18 | 810 | -0.048834 |
| 4 5 7 5 | 1 3 1 1 | 19 17 | 798 | -0.031485 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9898
Printed all single excitations greater than 0.197582
Printed all double excitations greater than 0.031005
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 33.1217 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0337 %
Double Excitation Contribution : 1.9663 %
||T1||/||T2|| : 7.0610
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 | 15 | | 0.984233 |
+-----------------------------------------------------------------------------+
| 1 5 6 5 | 2 5 1 1 | 15 19 | 832 | -0.042138 |
| 1 5 6 5 | 4 5 1 1 | 17 19 | 834 | -0.028534 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9855
Printed all single excitations greater than 0.198024
Printed all double excitations greater than 0.028045
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 41.9961 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.5440 %
Double Excitation Contribution : 98.4560 %
||T1||/||T2|| : 0.1252
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 | 14 | | 0.030706 |
| 2 5 | 1 1 | 12 | | -0.065852 |
| 5 2 | 1 1 | 5 | | -0.099480 |
+-----------------------------------------------------------------------------+
| 5 5 1 6 | 6 5 2 1 | 12 17 | 412 | 0.702144 |
| 7 5 2 7 | 2 1 1 1 | 4 14 | 1287 | 0.655442 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9684
Printed all single excitations greater than 0.024852
Printed all double excitations greater than 0.198450
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= 1.543328
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.865220 23.543841
2 1.217159 33.120580
3 1.548262 42.130364
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= 1.548262
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.865226 23.543998
2 1.217161 33.120637
3 1.548102 42.125994
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= 1.548102
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.865226 23.543993
2 1.217161 33.120636
3 1.548107 42.126136
Converged root to diff. -0.000005 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 3 -195.090922075966773
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.5440 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6065 %
Double Excitation Contribution : 2.3935 %
||T1||/||T2|| : 6.3860
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 | 14 | | 0.983853 |
+-----------------------------------------------------------------------------+
| 5 5 1 6 | 6 5 2 1 | 12 17 | 412 | -0.036620 |
| 1 5 5 6 | 1 1 1 1 | 17 13 | 317 | -0.035475 |
| 6 5 1 5 | 2 4 2 1 | 4 18 | 802 | -0.034534 |
| 5 5 2 5 | 6 4 1 1 | 10 18 | 808 | -0.067563 |
| 2 5 5 5 | 1 4 1 1 | 12 18 | 810 | -0.048716 |
| 4 5 7 5 | 1 3 1 1 | 19 17 | 798 | -0.031434 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9898
Printed all single excitations greater than 0.197592
Printed all double excitations greater than 0.030942
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 33.1206 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0384 %
Double Excitation Contribution : 1.9616 %
||T1||/||T2|| : 7.0695
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 | 15 | | 0.984259 |
+-----------------------------------------------------------------------------+
| 1 5 6 5 | 2 5 1 1 | 15 19 | 832 | -0.042070 |
| 1 5 6 5 | 4 5 1 1 | 17 19 | 834 | -0.028483 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9856
Printed all single excitations greater than 0.198029
Printed all double excitations greater than 0.028012
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 42.1261 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.6303 %
Double Excitation Contribution : 98.3697 %
||T1||/||T2|| : 0.1287
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 | 14 | | 0.030786 |
| 2 5 | 1 1 | 12 | | -0.067750 |
| 5 2 | 1 1 | 5 | | -0.102485 |
+-----------------------------------------------------------------------------+
| 5 5 1 6 | 6 5 2 1 | 12 17 | 412 | 0.703843 |
| 7 5 2 7 | 2 1 1 1 | 4 14 | 1287 | 0.652492 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9681
Printed all single excitations greater than 0.025537
Printed all double excitations greater than 0.198363
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= 1.217161
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.864910 23.535396
2 1.217079 33.118409
Converged root to diff. 0.000082 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 2 -195.421949953911906
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.5354 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6269 %
Double Excitation Contribution : 2.3731 %
||T1||/||T2|| : 6.4139
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 | 14 | | 0.983957 |
+-----------------------------------------------------------------------------+
| 5 5 1 6 | 6 5 2 1 | 12 17 | 412 | -0.036075 |
| 1 5 5 6 | 1 1 1 1 | 17 13 | 317 | -0.035295 |
| 6 5 1 5 | 2 4 2 1 | 4 18 | 802 | -0.034355 |
| 5 5 2 5 | 6 4 1 1 | 10 18 | 808 | -0.067299 |
| 2 5 5 5 | 1 4 1 1 | 12 18 | 810 | -0.048463 |
| 4 5 7 5 | 1 3 1 1 | 19 17 | 798 | -0.031339 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9898
Printed all single excitations greater than 0.197613
Printed all double excitations greater than 0.030810
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 33.1184 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0481 %
Double Excitation Contribution : 1.9519 %
||T1||/||T2|| : 7.0875
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 | 15 | | 0.984310 |
+-----------------------------------------------------------------------------+
| 1 5 6 5 | 2 5 1 1 | 15 19 | 832 | -0.041924 |
| 1 5 6 5 | 4 5 1 1 | 17 19 | 834 | -0.028371 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9856
Printed all single excitations greater than 0.198039
Printed all double excitations greater than 0.027942
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.864910
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.864629 23.527744
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.864629
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.864628 23.527738
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 1 -195.774400648220450
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.5277 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6453 %
Double Excitation Contribution : 2.3547 %
||T1||/||T2|| : 6.4396
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 | 14 | | 0.984053 |
+-----------------------------------------------------------------------------+
| 5 5 1 6 | 6 5 2 1 | 12 17 | 412 | -0.035591 |
| 1 5 5 6 | 1 1 1 1 | 17 13 | 317 | -0.035130 |
| 6 5 1 5 | 2 4 2 1 | 4 18 | 802 | -0.034189 |
| 5 5 2 5 | 6 4 1 1 | 10 18 | 808 | -0.067062 |
| 2 5 5 5 | 1 4 1 1 | 12 18 | 810 | -0.048235 |
| 4 5 7 5 | 1 3 1 1 | 19 17 | 798 | -0.031245 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9899
Printed all single excitations greater than 0.197631
Printed all double excitations greater than 0.030690
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2717
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= 1.664612
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8560621859 23.2946370491
2 1.1653578584 31.7110004264
3 1.5184616211 41.3194425799
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -195.782966957217781
@@ 6 2 -195.473671284778362
@@ 6 3 -195.120567522051886
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.2946 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3805 %
Double Excitation Contribution (+/-): 0.1301 % / 0.4894 %
||T1||/||T2|| : 12.6661
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 | 14 | | 0.993827 |
+-----------------------------------------------------------------------------+
| 6 5 1 5 | 2 4 2 1 | 4 18 | (-) 802 | 0.019262 |
| 5 5 2 5 | 6 4 1 1 | 10 18 | (-) 808 | 0.028429 |
| 2 5 5 5 | 1 4 1 1 | 12 18 | (+) 810 | -0.017939 |
| 2 5 5 5 | 1 4 1 1 | 12 18 | (-) 810 | 0.025099 |
| 4 5 7 5 | 1 3 1 1 | 19 17 | (-) 798 | 0.016356 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9950
Printed all single excitations greater than 0.199380
Printed all double excitations greater than 0.015741
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 31.7110 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3865 %
Double Excitation Contribution (+/-): 0.1668 % / 0.4467 %
||T1||/||T2|| : 12.7274
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 | 15 | | 0.984403 |
+-----------------------------------------------------------------------------+
| 1 5 6 5 | 2 5 1 1 | 15 19 | (-) 832 | 0.020511 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9846
Printed all single excitations greater than 0.199386
Printed all double excitations greater than 0.015666
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 41.3194 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.8607 %
Double Excitation Contribution (+/-): 11.9315 % / 86.2078 %
||T1||/||T2|| : 0.1377
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 1 | 12 | | -0.092872 |
| 5 2 | 1 1 | 5 | | 0.094878 |
+-----------------------------------------------------------------------------+
| 5 5 1 6 | 6 5 2 1 | 12 17 | (-) 412 | -0.513806 |
| 7 5 2 7 | 2 1 1 1 | 4 14 | (+) 1287 | -0.340985 |
| 7 5 2 7 | 2 1 1 1 | 4 14 | (-) 1287 | -0.738471 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9712
Printed all single excitations greater than 0.027282
Printed all double excitations greater than 0.198131
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= 1.518462
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.855889 23.289917
2 1.165315 31.709833
3 1.523490 41.456265
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= 1.523490
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.855897 23.290129
2 1.165318 31.709914
3 1.523325 41.451774
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= 1.523325
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.855896 23.290122
2 1.165318 31.709912
3 1.523330 41.451921
Converged root to diff. -0.000005 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 3 -195.115699016451032
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.2901 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3830 %
Double Excitation Contribution (+/-): 0.1296 % / 0.4874 %
||T1||/||T2|| : 12.6915
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 | 14 | | 0.993840 |
+-----------------------------------------------------------------------------+
| 6 5 1 5 | 2 4 2 1 | 4 18 | (-) 802 | 0.019206 |
| 5 5 2 5 | 6 4 1 1 | 10 18 | (-) 808 | 0.028365 |
| 2 5 5 5 | 1 4 1 1 | 12 18 | (+) 810 | -0.017886 |
| 2 5 5 5 | 1 4 1 1 | 12 18 | (-) 810 | 0.025041 |
| 4 5 7 5 | 1 3 1 1 | 19 17 | (-) 798 | 0.016330 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9950
Printed all single excitations greater than 0.199382
Printed all double excitations greater than 0.015710
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 31.7099 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3887 %
Double Excitation Contribution (+/-): 0.1661 % / 0.4452 %
||T1||/||T2|| : 12.7506
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 | 15 | | 0.984410 |
+-----------------------------------------------------------------------------+
| 1 5 6 5 | 2 5 1 1 | 15 19 | (-) 832 | 0.020478 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9846
Printed all single excitations greater than 0.199388
Printed all double excitations greater than 0.015637
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 41.4519 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.9744 %
Double Excitation Contribution (+/-): 11.9905 % / 86.0351 %
||T1||/||T2|| : 0.1419
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 1 | 12 | | -0.095778 |
| 5 2 | 1 1 | 5 | | 0.097954 |
+-----------------------------------------------------------------------------+
| 5 5 1 6 | 6 5 2 1 | 12 17 | (-) 412 | -0.516694 |
| 7 5 2 7 | 2 1 1 1 | 4 14 | (+) 1287 | -0.341766 |
| 7 5 2 7 | 2 1 1 1 | 4 14 | (-) 1287 | -0.736032 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9717
Printed all single excitations greater than 0.028103
Printed all double excitations greater than 0.198016
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= 1.165318
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.855524 23.279999
2 1.165225 31.707382
Converged root to diff. 0.000093 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 2 -195.473804244697760
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.2800 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3882 %
Double Excitation Contribution (+/-): 0.1286 % / 0.4832 %
||T1||/||T2|| : 12.7462
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 | 14 | | 0.993866 |
+-----------------------------------------------------------------------------+
| 6 5 1 5 | 2 4 2 1 | 4 18 | (-) 802 | 0.019080 |
| 5 5 2 5 | 6 4 1 1 | 10 18 | (-) 808 | 0.028226 |
| 2 5 5 5 | 1 4 1 1 | 12 18 | (+) 810 | -0.017758 |
| 2 5 5 5 | 1 4 1 1 | 12 18 | (-) 810 | 0.024909 |
| 4 5 7 5 | 1 3 1 1 | 19 17 | (-) 798 | 0.016274 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9951
Printed all single excitations greater than 0.199387
Printed all double excitations greater than 0.015643
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 31.7074 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3935 %
Double Excitation Contribution (+/-): 0.1646 % / 0.4419 %
||T1||/||T2|| : 12.8011
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 | 15 | | 0.984431 |
+-----------------------------------------------------------------------------+
| 1 5 6 5 | 2 5 1 1 | 15 19 | (-) 832 | 0.020399 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9846
Printed all single excitations greater than 0.199393
Printed all double excitations greater than 0.015576
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.855524
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.855256 23.272711
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.855256
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.855256 23.272703
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 1 -195.783773034174033
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.2727 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3922 %
Double Excitation Contribution (+/-): 0.1278 % / 0.4800 %
||T1||/||T2|| : 12.7882
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 | 14 | | 0.993888 |
+-----------------------------------------------------------------------------+
| 6 5 1 5 | 2 4 2 1 | 4 18 | (-) 802 | 0.018990 |
| 5 5 2 5 | 6 4 1 1 | 10 18 | (-) 808 | 0.028122 |
| 2 5 5 5 | 1 4 1 1 | 12 18 | (+) 810 | -0.017668 |
| 2 5 5 5 | 1 4 1 1 | 12 18 | (-) 810 | 0.024814 |
| 4 5 7 5 | 1 3 1 1 | 19 17 | (-) 798 | 0.016233 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9951
Printed all single excitations greater than 0.199391
Printed all double excitations greater than 0.015592
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1368
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= 1.684801
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8653744674 23.5480371169
2 1.2171988696 33.1216661002
3 1.5433283877 41.9961017208
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -195.773654675792130
@@ 7 2 -195.421830273569839
@@ 7 3 -195.095700755420864
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.5480 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5968 %
Double Excitation Contribution : 2.4032 %
||T1||/||T2|| : 6.3726
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 | 15 | | 0.983803 |
+-----------------------------------------------------------------------------+
| 1 8 5 6 | 2 1 1 1 | 18 13 | 318 | -0.035559 |
| 5 5 1 7 | 1 6 1 1 | 1 19 | 451 | -0.036887 |
| 5 5 3 5 | 2 5 1 1 | 7 19 | 1033 | -0.031485 |
| 5 5 3 5 | 4 5 1 1 | 9 19 | 1035 | -0.034621 |
| 1 5 7 5 | 1 5 1 1 | 15 19 | 1041 | -0.048834 |
| 1 5 7 5 | 3 5 1 1 | 17 19 | 1043 | -0.067682 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9898
Printed all single excitations greater than 0.197582
Printed all double excitations greater than 0.031005
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 33.1217 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0337 %
Double Excitation Contribution : 1.9663 %
||T1||/||T2|| : 7.0610
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 | 16 | | 0.984233 |
+-----------------------------------------------------------------------------+
| 7 6 1 6 | 1 1 1 1 | 1 21 | 1065 | -0.028534 |
| 7 6 1 6 | 1 1 2 1 | 3 21 | 1067 | -0.042138 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9855
Printed all single excitations greater than 0.198024
Printed all double excitations greater than 0.028045
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 41.9961 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.5440 %
Double Excitation Contribution : 98.4560 %
||T1||/||T2|| : 0.1252
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 | 15 | | 0.030706 |
| 3 5 | 1 1 | 12 | | -0.065852 |
| 5 3 | 1 1 | 6 | | -0.099480 |
+-----------------------------------------------------------------------------+
| 5 5 1 7 | 1 6 1 1 | 1 19 | 451 | 0.702144 |
| 3 5 6 6 | 1 5 1 1 | 8 17 | 1324 | 0.655442 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9684
Printed all single excitations greater than 0.024852
Printed all double excitations greater than 0.198450
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= 1.543328
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.865220 23.543841
2 1.217159 33.120580
3 1.548262 42.130364
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= 1.548262
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.865226 23.543998
2 1.217161 33.120637
3 1.548102 42.125994
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= 1.548102
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.865226 23.543993
2 1.217161 33.120636
3 1.548107 42.126136
Converged root to diff. -0.000005 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 3 -195.090922075966773
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.5440 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6065 %
Double Excitation Contribution : 2.3935 %
||T1||/||T2|| : 6.3860
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 | 15 | | 0.983853 |
+-----------------------------------------------------------------------------+
| 1 8 5 6 | 2 1 1 1 | 18 13 | 318 | -0.035475 |
| 5 5 1 7 | 1 6 1 1 | 1 19 | 451 | -0.036620 |
| 5 5 3 5 | 2 5 1 1 | 7 19 | 1033 | -0.031434 |
| 5 5 3 5 | 4 5 1 1 | 9 19 | 1035 | -0.034534 |
| 1 5 7 5 | 1 5 1 1 | 15 19 | 1041 | -0.048716 |
| 1 5 7 5 | 3 5 1 1 | 17 19 | 1043 | -0.067563 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9898
Printed all single excitations greater than 0.197592
Printed all double excitations greater than 0.030942
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 33.1206 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0384 %
Double Excitation Contribution : 1.9616 %
||T1||/||T2|| : 7.0695
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 | 16 | | 0.984259 |
+-----------------------------------------------------------------------------+
| 7 6 1 6 | 1 1 1 1 | 1 21 | 1065 | -0.028483 |
| 7 6 1 6 | 1 1 2 1 | 3 21 | 1067 | -0.042070 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9856
Printed all single excitations greater than 0.198029
Printed all double excitations greater than 0.028012
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 42.1261 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.6303 %
Double Excitation Contribution : 98.3697 %
||T1||/||T2|| : 0.1287
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 | 15 | | 0.030786 |
| 3 5 | 1 1 | 12 | | -0.067750 |
| 5 3 | 1 1 | 6 | | -0.102485 |
+-----------------------------------------------------------------------------+
| 5 5 1 7 | 1 6 1 1 | 1 19 | 451 | 0.703843 |
| 3 5 6 6 | 1 5 1 1 | 8 17 | 1324 | 0.652492 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9681
Printed all single excitations greater than 0.025537
Printed all double excitations greater than 0.198363
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= 1.217161
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.864910 23.535396
2 1.217079 33.118409
Converged root to diff. 0.000082 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 2 -195.421949953911934
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.5354 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6269 %
Double Excitation Contribution : 2.3731 %
||T1||/||T2|| : 6.4139
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 | 15 | | 0.983957 |
+-----------------------------------------------------------------------------+
| 1 8 5 6 | 2 1 1 1 | 18 13 | 318 | -0.035295 |
| 5 5 1 7 | 1 6 1 1 | 1 19 | 451 | -0.036075 |
| 5 5 3 5 | 2 5 1 1 | 7 19 | 1033 | -0.031339 |
| 5 5 3 5 | 4 5 1 1 | 9 19 | 1035 | -0.034355 |
| 1 5 7 5 | 1 5 1 1 | 15 19 | 1041 | -0.048463 |
| 1 5 7 5 | 3 5 1 1 | 17 19 | 1043 | -0.067299 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9898
Printed all single excitations greater than 0.197613
Printed all double excitations greater than 0.030810
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 33.1184 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0481 %
Double Excitation Contribution : 1.9519 %
||T1||/||T2|| : 7.0875
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 | 16 | | 0.984310 |
+-----------------------------------------------------------------------------+
| 7 6 1 6 | 1 1 1 1 | 1 21 | 1065 | -0.028371 |
| 7 6 1 6 | 1 1 2 1 | 3 21 | 1067 | -0.041924 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9856
Printed all single excitations greater than 0.198039
Printed all double excitations greater than 0.027942
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.864910
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.864629 23.527744
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.864629
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.864628 23.527738
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 1 -195.774400648220450
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.5277 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6453 %
Double Excitation Contribution : 2.3547 %
||T1||/||T2|| : 6.4396
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 | 15 | | 0.984053 |
+-----------------------------------------------------------------------------+
| 1 8 5 6 | 2 1 1 1 | 18 13 | 318 | -0.035130 |
| 5 5 1 7 | 1 6 1 1 | 1 19 | 451 | -0.035591 |
| 5 5 3 5 | 2 5 1 1 | 7 19 | 1033 | -0.031245 |
| 5 5 3 5 | 4 5 1 1 | 9 19 | 1035 | -0.034189 |
| 1 5 7 5 | 1 5 1 1 | 15 19 | 1041 | -0.048235 |
| 1 5 7 5 | 3 5 1 1 | 17 19 | 1043 | -0.067062 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9899
Printed all single excitations greater than 0.197631
Printed all double excitations greater than 0.030690
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2717
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= 1.664612
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8560621859 23.2946370491
2 1.1653578584 31.7110004264
3 1.5184616211 41.3194425799
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -195.782966957217809
@@ 7 2 -195.473671284778362
@@ 7 3 -195.120567522051886
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.2946 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3805 %
Double Excitation Contribution (+/-): 0.1301 % / 0.4894 %
||T1||/||T2|| : 12.6661
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 | 15 | | 0.993827 |
+-----------------------------------------------------------------------------+
| 6 7 1 6 | 1 2 1 1 | 1 9 | (+) 628 | 0.017939 |
| 5 5 3 5 | 2 5 1 1 | 7 19 | (-) 1033 | 0.016356 |
| 5 5 3 5 | 4 5 1 1 | 9 19 | (-) 1035 | 0.019262 |
| 1 5 7 5 | 1 5 1 1 | 15 19 | (-) 1041 | 0.025099 |
| 1 5 7 5 | 3 5 1 1 | 17 19 | (-) 1043 | 0.028429 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9950
Printed all single excitations greater than 0.199380
Printed all double excitations greater than 0.015741
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 31.7110 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3865 %
Double Excitation Contribution (+/-): 0.1668 % / 0.4467 %
||T1||/||T2|| : 12.7274
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 | 16 | | 0.984403 |
+-----------------------------------------------------------------------------+
| 7 6 1 6 | 1 1 2 1 | 3 21 | (-) 1067 | 0.020511 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9846
Printed all single excitations greater than 0.199386
Printed all double excitations greater than 0.015666
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 41.3194 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.8607 %
Double Excitation Contribution (+/-): 11.9315 % / 86.2078 %
||T1||/||T2|| : 0.1377
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 1 | 12 | | -0.092872 |
| 5 3 | 1 1 | 6 | | 0.094878 |
+-----------------------------------------------------------------------------+
| 5 5 1 7 | 1 6 1 1 | 1 19 | (-) 451 | -0.513806 |
| 6 5 2 7 | 1 4 1 1 | 13 17 | (+) 413 | 0.340985 |
| 3 5 6 6 | 1 5 1 1 | 8 17 | (-) 1324 | -0.738471 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9712
Printed all single excitations greater than 0.027282
Printed all double excitations greater than 0.198131
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= 1.518462
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.855889 23.289917
2 1.165315 31.709833
3 1.523490 41.456265
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= 1.523490
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.855897 23.290129
2 1.165318 31.709914
3 1.523325 41.451774
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= 1.523325
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.855896 23.290122
2 1.165318 31.709912
3 1.523330 41.451921
Converged root to diff. -0.000005 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 3 -195.115699016451003
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.2901 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3830 %
Double Excitation Contribution (+/-): 0.1296 % / 0.4874 %
||T1||/||T2|| : 12.6915
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 | 15 | | 0.993840 |
+-----------------------------------------------------------------------------+
| 6 7 1 6 | 1 2 1 1 | 1 9 | (+) 628 | 0.017886 |
| 5 5 3 5 | 2 5 1 1 | 7 19 | (-) 1033 | 0.016330 |
| 5 5 3 5 | 4 5 1 1 | 9 19 | (-) 1035 | 0.019206 |
| 1 5 7 5 | 1 5 1 1 | 15 19 | (-) 1041 | 0.025041 |
| 1 5 7 5 | 3 5 1 1 | 17 19 | (-) 1043 | 0.028365 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9950
Printed all single excitations greater than 0.199382
Printed all double excitations greater than 0.015710
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 31.7099 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3887 %
Double Excitation Contribution (+/-): 0.1661 % / 0.4452 %
||T1||/||T2|| : 12.7506
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 | 16 | | 0.984410 |
+-----------------------------------------------------------------------------+
| 7 6 1 6 | 1 1 2 1 | 3 21 | (-) 1067 | 0.020478 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9846
Printed all single excitations greater than 0.199388
Printed all double excitations greater than 0.015637
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 41.4519 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.9744 %
Double Excitation Contribution (+/-): 11.9905 % / 86.0351 %
||T1||/||T2|| : 0.1419
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 1 | 12 | | -0.095778 |
| 5 3 | 1 1 | 6 | | 0.097954 |
+-----------------------------------------------------------------------------+
| 5 5 1 7 | 1 6 1 1 | 1 19 | (-) 451 | -0.516694 |
| 6 5 2 7 | 1 4 1 1 | 13 17 | (+) 413 | 0.341766 |
| 3 5 6 6 | 1 5 1 1 | 8 17 | (-) 1324 | -0.736032 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9717
Printed all single excitations greater than 0.028103
Printed all double excitations greater than 0.198016
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= 1.165318
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.855524 23.279999
2 1.165225 31.707382
Converged root to diff. 0.000093 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 2 -195.473804244697760
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.2800 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3882 %
Double Excitation Contribution (+/-): 0.1286 % / 0.4832 %
||T1||/||T2|| : 12.7462
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 | 15 | | 0.993866 |
+-----------------------------------------------------------------------------+
| 6 7 1 6 | 1 2 1 1 | 1 9 | (+) 628 | 0.017758 |
| 5 5 3 5 | 2 5 1 1 | 7 19 | (-) 1033 | 0.016274 |
| 5 5 3 5 | 4 5 1 1 | 9 19 | (-) 1035 | 0.019080 |
| 1 5 7 5 | 1 5 1 1 | 15 19 | (-) 1041 | 0.024909 |
| 1 5 7 5 | 3 5 1 1 | 17 19 | (-) 1043 | 0.028226 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9951
Printed all single excitations greater than 0.199387
Printed all double excitations greater than 0.015643
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 31.7074 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3935 %
Double Excitation Contribution (+/-): 0.1646 % / 0.4419 %
||T1||/||T2|| : 12.8011
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 | 16 | | 0.984431 |
+-----------------------------------------------------------------------------+
| 7 6 1 6 | 1 1 2 1 | 3 21 | (-) 1067 | 0.020399 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9846
Printed all single excitations greater than 0.199393
Printed all double excitations greater than 0.015576
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.855524
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.855256 23.272711
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.855256
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.855256 23.272703
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 1 -195.783773034174033
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.2727 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3922 %
Double Excitation Contribution (+/-): 0.1278 % / 0.4800 %
||T1||/||T2|| : 12.7882
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 | 15 | | 0.993888 |
+-----------------------------------------------------------------------------+
| 6 7 1 6 | 1 2 1 1 | 1 9 | (+) 628 | 0.017668 |
| 5 5 3 5 | 2 5 1 1 | 7 19 | (-) 1033 | 0.016233 |
| 5 5 3 5 | 4 5 1 1 | 9 19 | (-) 1035 | 0.018990 |
| 1 5 7 5 | 1 5 1 1 | 15 19 | (-) 1041 | 0.024814 |
| 1 5 7 5 | 3 5 1 1 | 17 19 | (-) 1043 | 0.028122 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9951
Printed all single excitations greater than 0.199391
Printed all double excitations greater than 0.015592
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1272
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= 1.765723
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8566171782 23.3097391576
2 0.8582649322 23.3545768240
3 1.5624692291 42.5169505082
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -195.782411964925359
@@ 8 2 -195.780764210954572
@@ 8 3 -195.076559914093878
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.3097 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4455 %
Double Excitation Contribution : 1.5545 %
||T1||/||T2|| : 7.9580
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 | 10 | | 0.701095 |
| 3 6 | 1 1 | 8 | | 0.701095 |
+-----------------------------------------------------------------------------+
| 8 5 1 5 | 1 4 2 1 | 2 18 | 1186 | -0.033127 |
| 3 6 6 6 | 1 2 1 1 | 8 22 | 1236 | -0.033127 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9926
Printed all single excitations greater than 0.198439
Printed all double excitations greater than 0.024936
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.3546 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4893 %
Double Excitation Contribution : 1.5107 %
||T1||/||T2|| : 8.0744
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 | 10 | | -0.701126 |
| 3 6 | 1 1 | 8 | | 0.701126 |
+-----------------------------------------------------------------------------+
| 8 5 1 5 | 1 4 2 1 | 2 18 | 1186 | -0.032971 |
| 3 6 6 6 | 1 2 1 1 | 8 22 | 1236 | 0.032971 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9926
Printed all single excitations greater than 0.198484
Printed all double excitations greater than 0.024582
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 42.5170 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0189 %
Double Excitation Contribution : 99.9811 %
||T1||/||T2|| : 0.0137
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 | 10 | | 0.009602 |
| 3 6 | 1 1 | 8 | | -0.009602 |
+-----------------------------------------------------------------------------+
| 1 5 6 7 | 1 1 1 1 | 14 14 | 536 | -0.703566 |
| 3 5 5 6 | 2 3 1 1 | 13 15 | 915 | 0.703566 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9951
Printed all single excitations greater than 0.002748
Printed all double excitations greater than 0.199981
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= 1.562469
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.856539 23.307624
2 0.858187 23.352466
3 1.572734 42.796261
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= 1.572734
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.856544 23.307743
2 0.858192 23.352587
3 1.572244 42.782946
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= 1.572244
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.856544 23.307737
2 0.858192 23.352581
3 1.572268 42.783582
Converged root to diff. -0.000023 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 3 -195.066761385372246
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.3077 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4496 %
Double Excitation Contribution : 1.5504 %
||T1||/||T2|| : 7.9686
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 | 10 | | 0.701110 |
| 3 6 | 1 1 | 8 | | 0.701110 |
+-----------------------------------------------------------------------------+
| 8 5 1 5 | 1 4 2 1 | 2 18 | 1186 | -0.033058 |
| 3 6 6 6 | 1 2 1 1 | 8 22 | 1236 | -0.033058 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9926
Printed all single excitations greater than 0.198444
Printed all double excitations greater than 0.024903
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.3526 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4928 %
Double Excitation Contribution : 1.5072 %
||T1||/||T2|| : 8.0839
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 | 10 | | -0.701139 |
| 3 6 | 1 1 | 8 | | 0.701139 |
+-----------------------------------------------------------------------------+
| 8 5 1 5 | 1 4 2 1 | 2 18 | 1186 | -0.032912 |
| 3 6 6 6 | 1 2 1 1 | 8 22 | 1236 | 0.032912 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9927
Printed all single excitations greater than 0.198487
Printed all double excitations greater than 0.024553
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 42.7836 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0187 %
Double Excitation Contribution : 99.9813 %
||T1||/||T2|| : 0.0137
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 | 10 | | 0.009554 |
| 3 6 | 1 1 | 8 | | -0.009554 |
+-----------------------------------------------------------------------------+
| 1 5 6 7 | 1 1 1 1 | 14 14 | 536 | -0.703474 |
| 3 5 5 6 | 2 3 1 1 | 13 15 | 915 | 0.703474 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9950
Printed all single excitations greater than 0.002736
Printed all double excitations greater than 0.199981
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.858192
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.856334 23.302031
2 0.857980 23.346811
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.857980
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.856334 23.302029
2 0.857979 23.346809
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 2 -195.781049660037297
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.3020 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4611 %
Double Excitation Contribution : 1.5389 %
||T1||/||T2|| : 7.9989
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 | 10 | | 0.701152 |
| 3 6 | 1 1 | 8 | | 0.701152 |
+-----------------------------------------------------------------------------+
| 8 5 1 5 | 1 4 2 1 | 2 18 | 1186 | -0.032873 |
| 3 6 6 6 | 1 2 1 1 | 8 22 | 1236 | -0.032873 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9927
Printed all single excitations greater than 0.198455
Printed all double excitations greater than 0.024810
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.3468 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5032 %
Double Excitation Contribution : 1.4968 %
||T1||/||T2|| : 8.1122
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 | 10 | | -0.701177 |
| 3 6 | 1 1 | 8 | | 0.701177 |
+-----------------------------------------------------------------------------+
| 8 5 1 5 | 1 4 2 1 | 2 18 | 1186 | -0.032727 |
| 3 6 6 6 | 1 2 1 1 | 8 22 | 1236 | 0.032727 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9927
Printed all single excitations greater than 0.198498
Printed all double excitations greater than 0.024469
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.856334
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.856333 23.302016
Converged root to diff. 0.000000 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 1 -195.782695785823023
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.3020 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4611 %
Double Excitation Contribution : 1.5389 %
||T1||/||T2|| : 7.9989
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 | 10 | | 0.701152 |
| 3 6 | 1 1 | 8 | | 0.701152 |
+-----------------------------------------------------------------------------+
| 8 5 1 5 | 1 4 2 1 | 2 18 | 1186 | -0.032873 |
| 3 6 6 6 | 1 2 1 1 | 8 22 | 1236 | -0.032873 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9927
Printed all single excitations greater than 0.198455
Printed all double excitations greater than 0.024810
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2533
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= 1.751892
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8261423086 22.4804757703
2 0.8606487878 23.4194448339
3 1.5702680859 42.7291681976
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -195.812886834595730
@@ 8 2 -195.778380355383490
@@ 8 3 -195.068761057271786
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.4805 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5595 %
Double Excitation Contribution (+/-): 0.1029 % / 0.3376 %
||T1||/||T2|| : 15.0331
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 | 10 | | 0.704430 |
| 3 6 | 1 1 | 8 | | 0.704430 |
+-----------------------------------------------------------------------------+
| 8 5 1 5 | 1 4 2 1 | 2 18 | (-) 1186 | 0.015395 |
| 3 6 6 6 | 1 2 1 1 | 8 22 | (-) 1236 | 0.015395 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9965
Printed all single excitations greater than 0.199559
Printed all double excitations greater than 0.013275
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.4194 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5173 %
Double Excitation Contribution (+/-): 0.1151 % / 0.3677 %
||T1||/||T2|| : 14.3580
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 | 10 | | -0.704779 |
| 3 6 | 1 1 | 8 | | 0.704779 |
+-----------------------------------------------------------------------------+
| 8 5 1 5 | 1 4 2 1 | 2 18 | (-) 1186 | 0.015551 |
| 3 6 6 6 | 1 2 1 1 | 8 22 | (-) 1236 | -0.015551 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9970
Printed all single excitations greater than 0.199517
Printed all double excitations greater than 0.013896
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 42.7292 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0068 %
Double Excitation Contribution (+/-): 0.0573 % / 99.9359 %
||T1||/||T2|| : 0.0082
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 | 10 | | -0.005592 |
| 3 6 | 1 1 | 8 | | -0.005592 |
+-----------------------------------------------------------------------------+
| 1 5 6 7 | 1 1 1 1 | 14 14 | (-) 536 | 0.702823 |
| 3 5 5 6 | 2 3 1 1 | 13 15 | (-) 915 | 0.702823 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9940
Printed all single excitations greater than 0.001647
Printed all double excitations greater than 0.199993
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= 1.570268
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.826063 22.478320
2 0.860575 23.417438
3 1.578227 42.945748
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= 1.578227
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.826068 22.478454
2 0.860580 23.417575
3 1.577895 42.936716
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= 1.577895
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.826068 22.478448
2 0.860580 23.417569
3 1.577909 42.937094
Converged root to diff. -0.000014 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 3 -195.061119934417633
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.4784 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5604 %
Double Excitation Contribution (+/-): 0.1027 % / 0.3369 %
||T1||/||T2|| : 15.0488
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 | 10 | | 0.704434 |
| 3 6 | 1 1 | 8 | | 0.704434 |
+-----------------------------------------------------------------------------+
| 8 5 1 5 | 1 4 2 1 | 2 18 | (-) 1186 | 0.015376 |
| 3 6 6 6 | 1 2 1 1 | 8 22 | (-) 1236 | 0.015376 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9965
Printed all single excitations greater than 0.199560
Printed all double excitations greater than 0.013261
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.4176 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5184 %
Double Excitation Contribution (+/-): 0.1148 % / 0.3668 %
||T1||/||T2|| : 14.3754
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 | 10 | | -0.704784 |
| 3 6 | 1 1 | 8 | | 0.704784 |
+-----------------------------------------------------------------------------+
| 8 5 1 5 | 1 4 2 1 | 2 18 | (-) 1186 | 0.015526 |
| 3 6 6 6 | 1 2 1 1 | 8 22 | (-) 1236 | -0.015526 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9970
Printed all single excitations greater than 0.199518
Printed all double excitations greater than 0.013879
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 42.9371 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0067 %
Double Excitation Contribution (+/-): 0.0581 % / 99.9352 %
||T1||/||T2|| : 0.0082
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 | 10 | | -0.005563 |
| 3 6 | 1 1 | 8 | | -0.005563 |
+-----------------------------------------------------------------------------+
| 1 5 6 7 | 1 1 1 1 | 14 14 | (-) 536 | 0.702744 |
| 3 5 5 6 | 2 3 1 1 | 13 15 | (-) 915 | 0.702744 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9939
Printed all single excitations greater than 0.001642
Printed all double excitations greater than 0.199993
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.860580
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.825818 22.471663
2 0.860339 23.411017
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.860339
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.825818 22.471660
2 0.860339 23.411014
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 2 -195.778690189617748
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.4717 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5637 %
Double Excitation Contribution (+/-): 0.1019 % / 0.3343 %
||T1||/||T2|| : 15.1069
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 | 10 | | 0.704447 |
| 3 6 | 1 1 | 8 | | 0.704447 |
+-----------------------------------------------------------------------------+
| 8 5 1 5 | 1 4 2 1 | 2 18 | (-) 1186 | 0.015281 |
| 3 6 6 6 | 1 2 1 1 | 8 22 | (-) 1236 | 0.015281 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9965
Printed all single excitations greater than 0.199563
Printed all double excitations greater than 0.013210
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.4110 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5227 %
Double Excitation Contribution (+/-): 0.1137 % / 0.3636 %
||T1||/||T2|| : 14.4397
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 | 10 | | -0.704799 |
| 3 6 | 1 1 | 8 | | 0.704799 |
+-----------------------------------------------------------------------------+
| 8 5 1 5 | 1 4 2 1 | 2 18 | (-) 1186 | 0.015421 |
| 3 6 6 6 | 1 2 1 1 | 8 22 | (-) 1236 | -0.015421 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9970
Printed all single excitations greater than 0.199522
Printed all double excitations greater than 0.013818
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.825818
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.825803 22.471245
Converged root to diff. 0.000015 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 1 -195.813226075715562
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.4712 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5637 %
Double Excitation Contribution (+/-): 0.1019 % / 0.3343 %
||T1||/||T2|| : 15.1069
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 | 10 | | 0.704447 |
| 3 6 | 1 1 | 8 | | 0.704447 |
+-----------------------------------------------------------------------------+
| 8 5 1 5 | 1 4 2 1 | 2 18 | (-) 1186 | 0.015281 |
| 3 6 6 6 | 1 2 1 1 | 8 22 | (-) 1236 | 0.015281 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9965
Printed all single excitations greater than 0.199563
Printed all double excitations greater than 0.013210
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -196.3025121386
Total MP2 energy: -196.6283057258
Total CC2 energy: -196.6292809417
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 1.2857001 | 34.98568 | 282178.545 | 99.09 |
| ^1Ag | 2 | 1.4444414 | 39.30525 | 317018.246 | 98.43 |
| ^1Ag | 3 | 1.6277970 | 44.29461 | 357260.152 | 97.36 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 1.1711590 | 31.86886 | 257039.679 | 99.74 |
| ^3Ag | 2 | 1.2327460 | 33.54472 | 270556.464 | 99.67 |
| ^3Ag | 3 | 1.5047762 | 40.94704 | 330260.200 | 99.31 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.6929853 | 18.85709 | 152092.690 | 97.96 |
| ^1B3u | 2 | 1.6766668 | 45.62443 | 367985.834 | 98.33 |
| ^1B3u | 3 | 1.9377841 | 52.72979 | 425294.456 | 97.20 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.6598429 | 17.95524 | 144818.778 | 99.33 |
| ^3B3u | 2 | 1.6383728 | 44.58239 | 359581.266 | 99.50 |
| ^3B3u | 3 | 1.9094789 | 51.95956 | 419082.175 | 99.37 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.6929853 | 18.85709 | 152092.690 | 97.96 |
| ^1B2u | 2 | 1.6766668 | 45.62443 | 367985.834 | 98.33 |
| ^1B2u | 3 | 1.9377841 | 52.72979 | 425294.456 | 97.20 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.6598429 | 17.95524 | 144818.778 | 99.33 |
| ^3B2u | 2 | 1.6383728 | 44.58239 | 359581.266 | 99.50 |
| ^3B2u | 3 | 1.9094789 | 51.95956 | 419082.175 | 99.37 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 1.2723337 | 34.62196 | 279244.970 | 99.00 |
| ^1B1g | 2 | 1.2857000 | 34.98568 | 282178.525 | 98.95 |
| ^1B1g | 3 | 1.9165315 | 52.15147 | 420630.037 | 97.15 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 1.2327460 | 33.54473 | 270556.475 | 99.67 |
| ^3B1g | 2 | 1.2731689 | 34.64469 | 279428.282 | 99.64 |
| ^3B1g | 3 | 1.8910132 | 51.45709 | 415029.422 | 99.10 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.8579185 | 23.34515 | 188291.347 | 98.87 |
| ^1B1u | 2 | 0.9325999 | 25.37733 | 204682.015 | 98.77 |
| ^1B1u | 3 | 1.4864462 | 40.44826 | 326237.226 | 97.43 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.7835652 | 21.32189 | 171972.680 | 99.67 |
| ^3B1u | 2 | 0.8268637 | 22.50011 | 181475.609 | 99.63 |
| ^3B1u | 3 | 1.4235286 | 38.73618 | 312428.411 | 99.25 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.8658636 | 23.56135 | 190035.101 | 98.41 |
| ^1B2g | 2 | 1.2181629 | 33.14790 | 267355.845 | 98.59 |
| ^1B2g | 3 | 1.7607714 | 47.91303 | 386444.658 | 97.07 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.8550211 | 23.26631 | 187655.433 | 99.52 |
| ^3B2g | 2 | 1.1664364 | 31.74035 | 256003.199 | 99.55 |
| ^3B2g | 3 | 1.7299543 | 47.07445 | 379681.076 | 99.25 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.8658636 | 23.56135 | 190035.101 | 98.41 |
| ^1B3g | 2 | 1.2181629 | 33.14790 | 267355.845 | 98.59 |
| ^1B3g | 3 | 1.7607714 | 47.91303 | 386444.658 | 97.07 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.8550211 | 23.26631 | 187655.433 | 99.52 |
| ^3B3g | 2 | 1.1664364 | 31.74035 | 256003.199 | 99.55 |
| ^3B3g | 3 | 1.7299543 | 47.07445 | 379681.076 | 99.25 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.8579186 | 23.34515 | 188291.363 | 98.87 |
| ^1Au | 2 | 0.8597969 | 23.39626 | 188703.600 | 98.89 |
| ^1Au | 3 | 2.3423942 | 63.73979 | 514096.104 | 97.41 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.8268638 | 22.50011 | 181475.622 | 99.63 |
| ^3Au | 2 | 0.8618426 | 23.45193 | 189152.579 | 99.61 |
| ^3Au | 3 | 2.3124355 | 62.92457 | 507520.928 | 99.15 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -195.3435808797
2 ^1Ag -195.1848395178
3 ^1Ag -195.0014839040
1 ^3Ag -195.4581219816
2 ^3Ag -195.3965349761
3 ^3Ag -195.1245047352
1 ^1B3u -195.9362956512
2 ^1B3u -194.9526140988
3 ^1B3u -194.6914968023
1 ^3B3u -195.9694380306
2 ^3B3u -194.9909081288
3 ^3B3u -194.7198020353
1 ^1B2u -195.9362956512
2 ^1B2u -194.9526140988
3 ^1B2u -194.6914968023
1 ^3B2u -195.9694380306
2 ^3B2u -194.9909081288
3 ^3B2u -194.7198020353
1 ^1B1g -195.3569472307
2 ^1B1g -195.3435809672
3 ^1B1g -194.7127494575
1 ^3B1g -195.3965349248
2 ^3B1g -195.3561119999
3 ^3B1g -194.7382677395
1 ^1B1u -195.7713624330
2 ^1B1u -195.6966810536
3 ^1B1u -195.1428347545
1 ^3B1u -195.8457157491
2 ^3B1u -195.8024172174
3 ^3B1u -195.2057523450
1 ^1B2g -195.7634173027
2 ^1B2g -195.4111180695
3 ^1B2g -194.8685095073
1 ^3B2g -195.7742598691
2 ^3B2g -195.4628445321
3 ^3B2g -194.8993266556
1 ^1B3g -195.7634173027
2 ^1B3g -195.4111180695
3 ^1B3g -194.8685095073
1 ^3B3g -195.7742598691
2 ^3B3g -195.4628445321
3 ^3B3g -194.8993266556
1 ^1Au -195.7713623597
2 ^1Au -195.7694840685
3 ^1Au -194.2868867167
1 ^3Au -195.8024171611
2 ^3Au -195.7674383693
3 ^3Au -194.3168454264
Total SCF energy: -196.3025121386
Total RSTAR energy: -196.6292809417
Total CCSD energy: -196.6357340742
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 1.2828897 | 34.90920 | 281561.743 | 98.84 |
| ^1Ag | 2 | 1.4405279 | 39.19876 | 316159.338 | 97.80 |
| ^1Ag | 3 | 1.6167710 | 43.99458 | 354840.212 | 92.35 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 1.1680838 | 31.78518 | 256364.757 | 99.72 |
| ^3Ag | 2 | 1.2301826 | 33.47497 | 269993.861 | 99.63 |
| ^3Ag | 3 | 1.4989636 | 40.78888 | 328984.491 | 99.16 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.6948195 | 18.90700 | 152495.254 | 97.68 |
| ^1B3u | 2 | 1.6701664 | 45.44754 | 366559.149 | 97.62 |
| ^1B3u | 3 | 1.8564274 | 50.51596 | 407438.722 | 3.51 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.6616907 | 18.00552 | 145224.323 | 99.33 |
| ^3B3u | 2 | 1.6322069 | 44.41461 | 358228.008 | 99.36 |
| ^3B3u | 3 | 1.8223210 | 49.58788 | 399953.218 | 23.11 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.6948195 | 18.90700 | 152495.254 | 97.68 |
| ^1B2u | 2 | 1.6701664 | 45.44754 | 366559.149 | 97.62 |
| ^1B2u | 3 | 1.8564274 | 50.51596 | 407438.722 | 3.51 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.6616907 | 18.00552 | 145224.323 | 99.33 |
| ^3B2u | 2 | 1.6322069 | 44.41461 | 358228.008 | 99.36 |
| ^3B2u | 3 | 1.8223210 | 49.58788 | 399953.218 | 23.11 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 1.2697655 | 34.55208 | 278681.302 | 98.74 |
| ^1B1g | 2 | 1.2828898 | 34.90921 | 281561.764 | 98.64 |
| ^1B1g | 3 | 1.7063819 | 46.43301 | 374507.541 | 0.01 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 1.2301820 | 33.47495 | 269993.733 | 99.63 |
| ^3B1g | 2 | 1.2696678 | 34.54942 | 278659.874 | 99.57 |
| ^3B1g | 3 | 1.7953456 | 48.85384 | 394032.806 | 5.35 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.8553615 | 23.27557 | 187730.154 | 98.53 |
| ^1B1u | 2 | 0.9293267 | 25.28827 | 203963.627 | 98.44 |
| ^1B1u | 3 | 1.4885853 | 40.50647 | 326706.706 | 97.06 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.7806413 | 21.24233 | 171330.955 | 99.63 |
| ^3B1u | 2 | 0.8246603 | 22.44015 | 180992.009 | 99.58 |
| ^3B1u | 3 | 1.4235402 | 38.73650 | 312430.963 | 99.20 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.8617954 | 23.45065 | 189142.221 | 97.86 |
| ^1B2g | 2 | 1.2157692 | 33.08276 | 266830.499 | 98.19 |
| ^1B2g | 3 | 1.6848009 | 45.84576 | 369771.052 | 17.83 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.8520500 | 23.18546 | 187003.355 | 99.45 |
| ^3B2g | 2 | 1.1638780 | 31.67073 | 255441.686 | 99.45 |
| ^3B2g | 3 | 1.6646118 | 45.29639 | 365340.049 | 23.27 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.8617954 | 23.45065 | 189142.221 | 97.86 |
| ^1B3g | 2 | 1.2157692 | 33.08276 | 266830.499 | 98.19 |
| ^1B3g | 3 | 1.6848009 | 45.84576 | 369771.052 | 17.83 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.8520500 | 23.18546 | 187003.355 | 99.45 |
| ^3B3g | 2 | 1.1638780 | 31.67073 | 255441.686 | 99.45 |
| ^3B3g | 3 | 1.6646118 | 45.29639 | 365340.049 | 23.27 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.8553615 | 23.27557 | 187730.150 | 98.53 |
| ^1Au | 2 | 0.8569756 | 23.31949 | 188084.409 | 98.57 |
| ^1Au | 3 | 1.7657229 | 48.04776 | 387531.382 | 0.02 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.8246584 | 22.44010 | 180991.600 | 99.58 |
| ^3Au | 2 | 0.8591865 | 23.37965 | 188569.641 | 99.55 |
| ^3Au | 3 | 1.7518922 | 47.67141 | 384495.883 | 0.01 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -195.3528443686
2 ^1Ag -195.1952061255
3 ^1Ag -195.0189630923
1 ^3Ag -195.4676502843
2 ^3Ag -195.4055515169
3 ^3Ag -195.1367704280
1 ^1B3u -195.9409145664
2 ^1B3u -194.9655676880
3 ^1B3u -194.7793066442
1 ^3B3u -195.9740433678
2 ^3B3u -195.0035271596
3 ^3B3u -194.8134131104
1 ^1B2u -195.9409145664
2 ^1B2u -194.9655676880
3 ^1B2u -194.7793066442
1 ^3B2u -195.9740433678
2 ^3B2u -195.0035271596
3 ^3B2u -194.8134131104
1 ^1B1g -195.3659686200
2 ^1B1g -195.3528442723
3 ^1B1g -194.9293521486
1 ^3B1g -195.4055520985
2 ^3B1g -195.3660662546
3 ^3B1g -194.8403884924
1 ^1B1u -195.7803725491
2 ^1B1u -195.7064074014
3 ^1B1u -195.1471487798
1 ^3B1u -195.8550927953
2 ^3B1u -195.8110737968
3 ^3B1u -195.2121938503
1 ^1B2g -195.7739386950
2 ^1B2g -195.4199648540
3 ^1B2g -194.9509331788
1 ^3B2g -195.7836840890
2 ^3B2g -195.4718561043
3 ^3B2g -194.9711223143
1 ^1B3g -195.7739386950
2 ^1B3g -195.4199648540
3 ^1B3g -194.9509331788
1 ^3B3g -195.7836840890
2 ^3B3g -195.4718561043
3 ^3B3g -194.9711223143
1 ^1Au -195.7803725671
2 ^1Au -195.7787584440
3 ^1Au -194.8700111587
1 ^3Au -195.8110756607
2 ^3Au -195.7765475631
3 ^3Au -194.8838419137
Total SCF energy: -196.3025121386
Total RSTAR energy: -196.6357340742
Total CC3 energy: -196.6390291432
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 1.2828859 | 34.90910 | 281560.915 | 98.79 |
| ^1Ag | 2 | 1.4375126 | 39.11671 | 315497.535 | 96.20 |
| ^1Ag | 3 | 1.5075737 | 41.02317 | 330874.179 | 0.01 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 1.1689409 | 31.80850 | 256552.876 | 99.71 |
| ^3Ag | 2 | 1.2303546 | 33.47965 | 270031.631 | 99.61 |
| ^3Ag | 3 | 1.5039447 | 40.92442 | 330077.700 | 99.05 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.7001399 | 19.05178 | 153662.943 | 97.41 |
| ^1B3u | 2 | 1.6722715 | 45.50482 | 367021.159 | 97.08 |
| ^1B3u | 3 | 1.7282410 | 47.02783 | 379305.047 | 0.52 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.6673246 | 18.15882 | 146460.809 | 99.25 |
| ^3B3u | 2 | 1.6343967 | 44.47420 | 358708.604 | 99.24 |
| ^3B3u | 3 | 1.7004902 | 46.27269 | 373214.458 | 2.22 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.7001399 | 19.05178 | 153662.943 | 97.41 |
| ^1B2u | 2 | 1.6722715 | 45.50482 | 367021.159 | 97.08 |
| ^1B2u | 3 | 1.7282410 | 47.02783 | 379305.047 | 0.52 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.6673246 | 18.15882 | 146460.809 | 99.25 |
| ^3B2u | 2 | 1.6343967 | 44.47420 | 358708.604 | 99.24 |
| ^3B2u | 3 | 1.7004902 | 46.27269 | 373214.458 | 2.22 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 1.2698224 | 34.55362 | 278693.793 | 98.69 |
| ^1B1g | 2 | 1.2828833 | 34.90903 | 281560.330 | 98.58 |
| ^1B1g | 3 | 1.5075744 | 41.02319 | 330874.334 | 0.00 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 1.2303485 | 33.47949 | 270030.280 | 99.61 |
| ^3B1g | 2 | 1.2699178 | 34.55622 | 278714.736 | 99.54 |
| ^3B1g | 3 | 1.4573006 | 39.65517 | 319840.515 | 0.02 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.8563348 | 23.30205 | 187943.756 | 98.46 |
| ^1B1u | 2 | 0.9294222 | 25.29087 | 203984.600 | 98.36 |
| ^1B1u | 3 | 1.4955142 | 40.69501 | 328227.416 | 96.61 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.7821319 | 21.28289 | 171658.098 | 99.61 |
| ^3B1u | 2 | 0.8258091 | 22.47141 | 181244.141 | 99.56 |
| ^3B1u | 3 | 1.4298555 | 38.90835 | 313817.016 | 99.08 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.8646285 | 23.52774 | 189764.018 | 97.65 |
| ^1B2g | 2 | 1.2170792 | 33.11841 | 267118.004 | 98.05 |
| ^1B2g | 3 | 1.5481071 | 42.12614 | 339770.225 | 1.63 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.8552561 | 23.27270 | 187707.018 | 99.39 |
| ^3B2g | 2 | 1.1652249 | 31.70738 | 255737.303 | 99.39 |
| ^3B2g | 3 | 1.5233301 | 41.45192 | 334332.315 | 1.97 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.8646285 | 23.52774 | 189764.018 | 97.65 |
| ^1B3g | 2 | 1.2170792 | 33.11841 | 267118.004 | 98.05 |
| ^1B3g | 3 | 1.5481071 | 42.12614 | 339770.225 | 1.63 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.8552561 | 23.27270 | 187707.018 | 99.39 |
| ^3B3g | 2 | 1.1652249 | 31.70738 | 255737.303 | 99.39 |
| ^3B3g | 3 | 1.5233301 | 41.45192 | 334332.315 | 1.97 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.8563334 | 23.30202 | 187943.446 | 98.46 |
| ^1Au | 2 | 0.8579795 | 23.34681 | 188304.729 | 98.50 |
| ^1Au | 3 | 1.5722678 | 42.78358 | 345072.883 | 0.02 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.8258031 | 22.47124 | 181242.822 | 99.56 |
| ^3Au | 2 | 0.8603390 | 23.41101 | 188822.573 | 99.52 |
| ^3Au | 3 | 1.5779092 | 42.93709 | 346311.039 | 0.01 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -195.3561432099
2 ^1Ag -195.2015165911
3 ^1Ag -195.1314554427
1 ^3Ag -195.4700882175
2 ^3Ag -195.4086744935
3 ^3Ag -195.1350844674
1 ^1B3u -195.9388892528
2 ^1B3u -194.9667576839
3 ^1B3u -194.9107881680
1 ^3B3u -195.9717045878
2 ^3B3u -195.0046324708
3 ^3B3u -194.9385389362
1 ^1B2u -195.9388892528
2 ^1B2u -194.9667576839
3 ^1B2u -194.9107881680
1 ^3B2u -195.9717045878
2 ^3B2u -195.0046324708
3 ^3B2u -194.9385389362
1 ^1B1g -195.3692067755
2 ^1B1g -195.3561458735
3 ^1B1g -195.1314547382
1 ^3B1g -195.4086806457
2 ^3B1g -195.3691113545
3 ^3B1g -195.1817285174
1 ^1B1u -195.7826943745
2 ^1B1u -195.7096069102
3 ^1B1u -195.1435149818
1 ^3B1u -195.8568972920
2 ^3B1u -195.8132200663
3 ^3B1u -195.2091735962
1 ^1B2g -195.7744006482
2 ^1B2g -195.4219499539
3 ^1B2g -195.0909220760
1 ^3B2g -195.7837730342
2 ^3B2g -195.4738042447
3 ^3B2g -195.1156990165
1 ^1B3g -195.7744006482
2 ^1B3g -195.4219499539
3 ^1B3g -195.0909220760
1 ^3B3g -195.7837730342
2 ^3B3g -195.4738042447
3 ^3B3g -195.1156990165
1 ^1Au -195.7826957858
2 ^1Au -195.7810496600
3 ^1Au -195.0667613854
1 ^3Au -195.8132260757
2 ^3Au -195.7786901896
3 ^3Au -195.0611199344
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 1561.582 308.168
Date and time (Linux) : Wed Oct 9 10:03:04 2019
Host name : nazare089.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 26 minutes 2 seconds
Total wall time used in DALTON: 5 minutes 8 seconds
Date and time (Linux) : Wed Oct 9 10:03:04 2019
Host name : nazare089.cluster
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